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 2g59_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTNPVQLDD FDAYIKDMAK DSDYKFSLQF EELKLIGLDI PHFAADLPLN DATA SEQUENCE RCKNRYTNIL PYDFSRVRLV SMNEEEGADY INANYIPGYN SPQEYIATQG DATA SEQUENCE PLPETRNDFW KMVLQQKSQI IVMLTQCNEK RRVKCDHYWP FTEEPIAYGD DATA SEQUENCE ITVEMISEEE QDDWACRHFR INYADEMQDV MHFNYTAWPD HGVPTXXXAE DATA SEQUENCE SILQFVHMVR QQATKSKGPM IIHCSAGVGR TGTFIALDRL LQHIRDHEFV DATA SEQUENCE DILGLVSEMR SYRMSMVQTE EQYIFIHQCV QLMWMKKKEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 L N 2.836 124.077 121.223 0.031 0.000 2.255 3 L HA 0.731 5.065 4.340 -0.010 0.000 0.289 3 L C -0.350 176.561 176.870 0.068 0.000 1.046 3 L CA 0.238 55.107 54.840 0.050 0.000 0.816 3 L CB 1.342 43.431 42.059 0.050 0.000 1.197 3 L HN 0.410 nan 8.230 nan 0.000 0.427 4 T N 2.873 117.470 114.554 0.072 0.000 3.159 4 T HA 0.252 4.596 4.350 -0.010 0.000 0.343 4 T C -1.311 173.432 174.700 0.071 0.000 1.364 4 T CA -0.679 61.466 62.100 0.074 0.000 1.102 4 T CB 1.355 70.252 68.868 0.048 0.000 1.263 4 T HN 0.689 nan 8.240 nan 0.000 0.477 5 N N 4.604 123.351 118.700 0.079 0.000 2.824 5 N HA 0.243 4.978 4.740 -0.010 0.000 0.224 5 N C -2.967 172.550 175.510 0.012 0.000 1.418 5 N CA -1.073 52.011 53.050 0.057 0.000 0.743 5 N CB 1.673 40.232 38.487 0.120 0.000 1.395 5 N HN 0.417 nan 8.380 nan 0.000 0.548 6 P HA 0.100 nan 4.420 nan 0.000 0.268 6 P C -0.650 176.624 177.300 -0.043 0.000 1.205 6 P CA -0.083 63.039 63.100 0.038 0.000 0.771 6 P CB 1.667 33.325 31.700 -0.071 0.000 0.858 7 V N 3.264 123.170 119.914 -0.014 0.000 2.577 7 V HA 0.171 4.285 4.120 -0.010 0.000 0.303 7 V C 0.235 176.333 176.094 0.005 0.000 1.042 7 V CA -0.739 61.499 62.300 -0.103 0.000 0.872 7 V CB 1.623 33.256 31.823 -0.317 0.000 0.998 7 V HN 0.432 nan 8.190 nan 0.000 0.423 8 Q N 2.139 121.933 119.800 -0.010 0.000 2.361 8 Q HA 0.253 4.587 4.340 -0.010 0.000 0.276 8 Q C 0.958 176.868 176.000 -0.150 0.000 1.022 8 Q CA 0.394 56.184 55.803 -0.023 0.000 0.898 8 Q CB 0.789 29.515 28.738 -0.021 0.000 1.246 8 Q HN 0.669 nan 8.270 nan 0.000 0.410 9 L N 1.874 122.869 121.223 -0.381 0.000 2.191 9 L HA -0.198 4.136 4.340 -0.010 0.000 0.212 9 L C 1.057 177.486 176.870 -0.735 0.000 1.103 9 L CA 0.794 55.090 54.840 -0.906 0.000 0.769 9 L CB -0.139 40.869 42.059 -1.751 0.000 0.908 9 L HN 0.665 nan 8.230 nan 0.000 0.438 10 D N 0.553 120.782 120.400 -0.286 0.000 2.265 10 D HA -0.149 4.485 4.640 -0.010 0.000 0.208 10 D C 0.606 176.957 176.300 0.085 0.000 0.977 10 D CA 1.325 55.353 54.000 0.047 0.000 0.871 10 D CB -0.141 40.711 40.800 0.087 0.000 0.925 10 D HN 0.615 nan 8.370 nan 0.000 0.485 11 D N -1.631 118.793 120.400 0.040 0.000 2.720 11 D HA 0.031 4.665 4.640 -0.010 0.000 0.285 11 D C 0.932 177.309 176.300 0.127 0.000 1.359 11 D CA -0.482 53.571 54.000 0.089 0.000 0.818 11 D CB -0.719 40.121 40.800 0.067 0.000 1.108 11 D HN -0.031 nan 8.370 nan 0.000 0.474 12 F N 1.693 121.609 119.950 -0.057 0.000 2.259 12 F HA -0.051 4.469 4.527 -0.011 0.000 0.298 12 F C 1.383 177.262 175.800 0.131 0.000 1.088 12 F CA 1.165 59.164 58.000 -0.002 0.000 1.358 12 F CB 0.202 39.113 39.000 -0.149 0.000 1.040 12 F HN -0.137 nan 8.300 nan 0.000 0.505 13 D N 0.436 120.945 120.400 0.181 0.000 2.097 13 D HA -0.173 4.461 4.640 -0.010 0.000 0.195 13 D C 2.407 178.724 176.300 0.028 0.000 0.989 13 D CA 1.519 55.588 54.000 0.115 0.000 0.827 13 D CB -0.723 40.181 40.800 0.174 0.000 0.966 13 D HN 0.359 nan 8.370 nan 0.000 0.456 14 A N 0.478 123.330 122.820 0.053 0.000 1.933 14 A HA -0.221 4.093 4.320 -0.010 0.000 0.218 14 A C 2.178 179.752 177.584 -0.017 0.000 1.175 14 A CA 1.270 53.321 52.037 0.024 0.000 0.628 14 A CB -1.019 18.010 19.000 0.048 0.000 0.814 14 A HN 0.303 nan 8.150 nan 0.000 0.444 15 Y N 0.530 120.735 120.300 -0.159 0.000 2.089 15 Y HA -0.220 4.323 4.550 -0.012 0.000 0.282 15 Y C 2.080 177.774 175.900 -0.344 0.000 1.139 15 Y CA 1.860 59.816 58.100 -0.240 0.000 1.123 15 Y CB -0.400 37.897 38.460 -0.272 0.000 0.980 15 Y HN 0.256 nan 8.280 nan 0.000 0.493 16 I N 0.354 120.695 120.570 -0.381 0.000 2.194 16 I HA -0.407 3.757 4.170 -0.010 0.000 0.246 16 I C 2.279 178.227 176.117 -0.280 0.000 1.093 16 I CA 2.000 63.068 61.300 -0.387 0.000 1.355 16 I CB -0.457 37.412 38.000 -0.218 0.000 1.046 16 I HN 0.285 nan 8.210 nan 0.000 0.413 17 K N 0.102 120.397 120.400 -0.175 0.000 2.148 17 K HA -0.228 4.086 4.320 -0.010 0.000 0.204 17 K C 1.703 178.205 176.600 -0.164 0.000 1.050 17 K CA 1.721 57.941 56.287 -0.112 0.000 0.942 17 K CB -0.202 32.266 32.500 -0.054 0.000 0.724 17 K HN 0.269 nan 8.250 nan 0.000 0.446 18 D N 0.315 120.568 120.400 -0.245 0.000 2.149 18 D HA -0.095 4.539 4.640 -0.010 0.000 0.201 18 D C 1.809 177.891 176.300 -0.364 0.000 0.972 18 D CA 0.956 54.807 54.000 -0.249 0.000 0.835 18 D CB 0.221 40.879 40.800 -0.238 0.000 0.966 18 D HN -0.041 nan 8.370 nan 0.000 0.476 19 M N 0.271 119.472 119.600 -0.666 0.000 2.229 19 M HA 0.055 4.529 4.480 -0.010 0.000 0.264 19 M C 2.185 178.131 176.300 -0.590 0.000 1.063 19 M CA 0.920 55.622 55.300 -0.995 0.000 1.114 19 M CB -1.008 30.329 32.600 -2.106 0.000 1.387 19 M HN 0.140 nan 8.290 nan 0.000 0.420 20 A N -0.281 122.393 122.820 -0.242 0.000 2.123 20 A HA -0.010 4.304 4.320 -0.010 0.000 0.214 20 A C 1.153 178.763 177.584 0.044 0.000 1.152 20 A CA 0.242 52.337 52.037 0.096 0.000 0.728 20 A CB -0.275 18.804 19.000 0.131 0.000 0.814 20 A HN 0.238 nan 8.150 nan 0.000 0.464 21 K N 1.483 121.867 120.400 -0.027 0.000 2.518 21 K HA 0.038 4.352 4.320 -0.010 0.000 0.276 21 K C -0.213 176.413 176.600 0.043 0.000 0.974 21 K CA 0.714 56.998 56.287 -0.005 0.000 0.986 21 K CB -0.056 32.423 32.500 -0.034 0.000 0.901 21 K HN 0.376 nan 8.250 nan 0.000 0.497 22 D N 1.813 122.226 120.400 0.022 0.000 2.735 22 D HA -0.216 4.418 4.640 -0.010 0.000 0.235 22 D C -0.867 175.482 176.300 0.080 0.000 1.175 22 D CA 1.240 55.254 54.000 0.023 0.000 0.683 22 D CB -1.265 39.513 40.800 -0.038 0.000 1.008 22 D HN 0.646 nan 8.370 nan 0.000 0.416 23 S N 0.743 116.485 115.700 0.070 0.000 3.608 23 S HA -0.240 4.224 4.470 -0.010 0.000 0.382 23 S C 0.186 174.862 174.600 0.126 0.000 0.945 23 S CA 0.919 59.168 58.200 0.082 0.000 1.256 23 S CB -0.716 62.525 63.200 0.069 0.000 0.913 23 S HN 0.462 nan 8.310 nan 0.000 0.518 24 D N -1.062 119.428 120.400 0.150 0.000 2.751 24 D HA -0.245 4.389 4.640 -0.010 0.000 0.233 24 D C 0.271 176.692 176.300 0.203 0.000 1.149 24 D CA 1.267 55.404 54.000 0.228 0.000 0.682 24 D CB -1.509 39.414 40.800 0.204 0.000 1.068 24 D HN 0.814 nan 8.370 nan 0.000 0.429 25 Y N 0.993 121.322 120.300 0.047 0.000 2.053 25 Y HA -0.262 4.286 4.550 -0.004 0.000 0.277 25 Y C 2.202 178.114 175.900 0.020 0.000 1.159 25 Y CA 2.307 60.423 58.100 0.027 0.000 1.125 25 Y CB 0.011 38.468 38.460 -0.004 0.000 0.969 25 Y HN 0.042 nan 8.280 nan 0.000 0.492 26 K N -1.148 119.205 120.400 -0.079 0.000 2.148 26 K HA -0.157 4.157 4.320 -0.010 0.000 0.204 26 K C 1.958 178.467 176.600 -0.151 0.000 1.050 26 K CA 1.371 57.531 56.287 -0.212 0.000 0.942 26 K CB -0.457 31.902 32.500 -0.235 0.000 0.724 26 K HN 0.231 nan 8.250 nan 0.000 0.446 27 F N 1.727 121.622 119.950 -0.093 0.000 2.102 27 F HA -0.246 4.273 4.527 -0.014 0.000 0.298 27 F C 2.897 178.728 175.800 0.052 0.000 1.105 27 F CA 1.722 59.718 58.000 -0.006 0.000 1.239 27 F CB -0.894 38.078 39.000 -0.047 0.000 0.991 27 F HN 0.067 nan 8.300 nan 0.000 0.474 28 S N -0.104 115.701 115.700 0.176 0.000 2.368 28 S HA -0.187 4.277 4.470 -0.010 0.000 0.225 28 S C 2.051 176.667 174.600 0.028 0.000 1.030 28 S CA 1.073 59.333 58.200 0.100 0.000 0.999 28 S CB -1.022 62.196 63.200 0.030 0.000 0.844 28 S HN 0.194 nan 8.310 nan 0.000 0.459 29 L N 1.805 122.949 121.223 -0.132 0.000 2.013 29 L HA -0.119 4.215 4.340 -0.010 0.000 0.212 29 L C 3.023 179.874 176.870 -0.031 0.000 1.073 29 L CA 1.935 56.678 54.840 -0.161 0.000 0.753 29 L CB -0.966 40.919 42.059 -0.290 0.000 0.890 29 L HN 0.419 nan 8.230 nan 0.000 0.432 30 Q N -2.295 117.533 119.800 0.047 0.000 2.079 30 Q HA -0.218 4.116 4.340 -0.010 0.000 0.200 30 Q C 2.217 178.233 176.000 0.028 0.000 0.974 30 Q CA 1.490 57.351 55.803 0.097 0.000 0.840 30 Q CB -0.210 28.689 28.738 0.268 0.000 0.898 30 Q HN 0.387 nan 8.270 nan 0.000 0.430 31 F N 1.729 121.593 119.950 -0.144 0.000 2.216 31 F HA -0.170 4.372 4.527 0.025 0.000 0.300 31 F C 2.055 177.769 175.800 -0.143 0.000 1.085 31 F CA 1.115 58.956 58.000 -0.265 0.000 1.326 31 F CB 0.172 39.053 39.000 -0.198 0.000 1.027 31 F HN 0.014 nan 8.300 nan 0.000 0.497 32 E N 0.408 120.590 120.200 -0.031 0.000 2.106 32 E HA -0.186 4.158 4.350 -0.010 0.000 0.192 32 E C 2.108 178.631 176.600 -0.129 0.000 0.984 32 E CA 1.323 57.672 56.400 -0.085 0.000 0.806 32 E CB -0.392 29.291 29.700 -0.028 0.000 0.750 32 E HN 0.590 nan 8.360 nan 0.000 0.458 33 E N 0.619 120.758 120.200 -0.101 0.000 2.077 33 E HA -0.117 4.227 4.350 -0.010 0.000 0.193 33 E C 2.314 178.837 176.600 -0.130 0.000 0.989 33 E CA 0.596 56.945 56.400 -0.085 0.000 0.800 33 E CB -0.161 29.514 29.700 -0.041 0.000 0.746 33 E HN 0.189 nan 8.360 nan 0.000 0.452 34 L N 1.025 122.120 121.223 -0.213 0.000 2.131 34 L HA -0.175 4.159 4.340 -0.010 0.000 0.210 34 L C 2.171 178.861 176.870 -0.299 0.000 1.092 34 L CA 1.098 55.780 54.840 -0.263 0.000 0.759 34 L CB -0.229 41.592 42.059 -0.396 0.000 0.903 34 L HN 0.028 nan 8.230 nan 0.000 0.435 35 K N -0.357 119.819 120.400 -0.373 0.000 2.442 35 K HA -0.115 4.199 4.320 -0.010 0.000 0.198 35 K C 1.560 178.078 176.600 -0.138 0.000 1.042 35 K CA 0.688 56.803 56.287 -0.286 0.000 0.958 35 K CB 0.038 32.372 32.500 -0.275 0.000 0.766 35 K HN 0.154 nan 8.250 nan 0.000 0.474 36 L N 0.624 121.781 121.223 -0.109 0.000 2.477 36 L HA 0.047 4.382 4.340 -0.010 0.000 0.220 36 L C 0.537 177.384 176.870 -0.038 0.000 1.106 36 L CA 0.470 55.275 54.840 -0.059 0.000 0.851 36 L CB -0.074 41.954 42.059 -0.051 0.000 0.994 36 L HN 0.062 nan 8.230 nan 0.000 0.462 37 I N 1.025 121.570 120.570 -0.042 0.000 2.668 37 I HA 0.143 4.307 4.170 -0.010 0.000 0.285 37 I C 1.610 177.742 176.117 0.025 0.000 1.168 37 I CA 0.923 62.215 61.300 -0.014 0.000 1.424 37 I CB -0.602 37.397 38.000 -0.001 0.000 1.377 37 I HN 0.493 nan 8.210 nan 0.000 0.560 38 G N 5.188 113.981 108.800 -0.011 0.000 2.179 38 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.260 38 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.260 38 G C 0.968 175.881 174.900 0.022 0.000 0.977 38 G CA 0.347 45.430 45.100 -0.029 0.000 0.641 38 G HN 0.579 nan 8.290 nan 0.000 0.533 39 L N 0.142 121.382 121.223 0.028 0.000 2.127 39 L HA -0.009 4.325 4.340 -0.010 0.000 0.211 39 L C 1.994 178.871 176.870 0.012 0.000 1.089 39 L CA 1.698 56.568 54.840 0.050 0.000 0.757 39 L CB -0.277 41.795 42.059 0.023 0.000 0.899 39 L HN 0.137 nan 8.230 nan 0.000 0.434 40 D N -0.040 120.328 120.400 -0.053 0.000 2.340 40 D HA 0.162 4.796 4.640 -0.010 0.000 0.220 40 D C 0.728 176.936 176.300 -0.153 0.000 1.039 40 D CA 0.380 54.329 54.000 -0.085 0.000 0.866 40 D CB 0.290 41.038 40.800 -0.088 0.000 0.913 40 D HN 0.280 nan 8.370 nan 0.000 0.523 41 I N 3.815 124.257 120.570 -0.213 0.000 2.396 41 I HA 0.102 4.266 4.170 -0.010 0.000 0.289 41 I C -1.904 174.078 176.117 -0.224 0.000 1.056 41 I CA -1.713 59.386 61.300 -0.335 0.000 1.365 41 I CB 0.869 38.397 38.000 -0.787 0.000 1.407 41 I HN -0.281 nan 8.210 nan 0.000 0.509 42 P HA 0.068 nan 4.420 nan 0.000 0.271 42 P C -0.930 176.117 177.300 -0.421 0.000 1.218 42 P CA 0.036 62.738 63.100 -0.662 0.000 0.780 42 P CB 0.472 31.501 31.700 -1.118 0.000 0.901 43 H N -0.654 118.235 119.070 -0.301 0.000 2.825 43 H HA 0.367 4.909 4.556 -0.023 0.000 0.226 43 H C 0.270 175.605 175.328 0.012 0.000 1.414 43 H CA -0.632 55.384 56.048 -0.054 0.000 1.198 43 H CB -1.225 28.580 29.762 0.073 0.000 2.013 43 H HN 0.007 nan 8.280 nan 0.000 0.530 44 F N 1.466 121.477 119.950 0.101 0.000 2.095 44 F HA -0.108 4.415 4.527 -0.007 0.000 0.298 44 F C 2.593 178.427 175.800 0.057 0.000 1.104 44 F CA 1.503 59.540 58.000 0.061 0.000 1.232 44 F CB -0.981 38.036 39.000 0.029 0.000 0.987 44 F HN 0.596 nan 8.300 nan 0.000 0.475 45 A N 0.021 122.991 122.820 0.250 0.000 1.933 45 A HA -0.009 4.306 4.320 -0.010 0.000 0.218 45 A C 2.398 179.904 177.584 -0.130 0.000 1.175 45 A CA 1.720 53.811 52.037 0.091 0.000 0.628 45 A CB -1.252 17.851 19.000 0.171 0.000 0.814 45 A HN 0.303 nan 8.150 nan 0.000 0.444 46 A N -0.487 122.336 122.820 0.006 0.000 2.119 46 A HA -0.068 4.247 4.320 -0.010 0.000 0.217 46 A C 1.491 179.032 177.584 -0.071 0.000 1.153 46 A CA 1.582 53.550 52.037 -0.114 0.000 0.692 46 A CB -0.324 18.756 19.000 0.134 0.000 0.799 46 A HN 0.434 nan 8.150 nan 0.000 0.458 47 D N -0.325 120.114 120.400 0.066 0.000 2.333 47 D HA 0.104 4.738 4.640 -0.010 0.000 0.208 47 D C 0.522 176.828 176.300 0.009 0.000 0.984 47 D CA 0.109 54.162 54.000 0.087 0.000 0.873 47 D CB -0.188 40.731 40.800 0.200 0.000 0.935 47 D HN 0.389 nan 8.370 nan 0.000 0.521 48 L N 1.813 123.011 121.223 -0.042 0.000 2.540 48 L HA -0.010 4.324 4.340 -0.010 0.000 0.276 48 L C -1.100 175.728 176.870 -0.070 0.000 1.212 48 L CA -0.943 53.862 54.840 -0.058 0.000 0.893 48 L CB 0.302 42.311 42.059 -0.083 0.000 1.138 48 L HN -0.172 nan 8.230 nan 0.000 0.491 49 P HA -0.216 nan 4.420 nan 0.000 0.216 49 P C 1.423 178.697 177.300 -0.043 0.000 1.153 49 P CA 1.166 64.246 63.100 -0.033 0.000 0.858 49 P CB 0.056 31.744 31.700 -0.019 0.000 0.789 50 L N -3.291 117.904 121.223 -0.047 0.000 2.450 50 L HA 0.003 4.337 4.340 -0.010 0.000 0.224 50 L C 1.266 178.099 176.870 -0.063 0.000 1.149 50 L CA 1.844 56.660 54.840 -0.041 0.000 0.816 50 L CB -1.808 40.234 42.059 -0.029 0.000 0.932 50 L HN -0.098 nan 8.230 nan 0.000 0.449 51 N N 0.054 118.677 118.700 -0.128 0.000 2.236 51 N HA 0.097 4.831 4.740 -0.010 0.000 0.196 51 N C 1.571 177.006 175.510 -0.126 0.000 1.114 51 N CA 0.116 53.043 53.050 -0.205 0.000 0.859 51 N CB 0.095 38.218 38.487 -0.608 0.000 0.982 51 N HN 0.439 nan 8.380 nan 0.000 0.493 52 R N 0.470 120.924 120.500 -0.078 0.000 2.105 52 R HA -0.091 4.244 4.340 -0.010 0.000 0.239 52 R C 2.036 178.328 176.300 -0.014 0.000 1.135 52 R CA 1.570 57.647 56.100 -0.038 0.000 0.967 52 R CB -0.600 29.686 30.300 -0.024 0.000 0.861 52 R HN 0.386 nan 8.270 nan 0.000 0.442 53 C N -0.032 119.263 119.300 -0.008 0.000 2.491 53 C HA 0.122 4.576 4.460 -0.010 0.000 0.277 53 C C 1.564 176.561 174.990 0.011 0.000 1.455 53 C CA -0.134 58.884 59.018 -0.001 0.000 1.758 53 C CB -0.612 27.129 27.740 0.002 0.000 1.745 53 C HN 0.275 nan 8.230 nan 0.000 0.558 54 K N 0.964 121.392 120.400 0.047 0.000 2.374 54 K HA 0.145 4.459 4.320 -0.010 0.000 0.196 54 K C -0.333 176.321 176.600 0.089 0.000 1.023 54 K CA 0.064 56.407 56.287 0.094 0.000 1.103 54 K CB 0.024 32.664 32.500 0.233 0.000 0.848 54 K HN 0.479 nan 8.250 nan 0.000 0.528 55 N N 1.634 120.368 118.700 0.056 0.000 2.425 55 N HA 0.089 4.823 4.740 -0.010 0.000 0.268 55 N C 0.344 175.810 175.510 -0.074 0.000 0.991 55 N CA -0.061 53.003 53.050 0.024 0.000 0.931 55 N CB 1.703 40.218 38.487 0.047 0.000 1.130 55 N HN 0.060 nan 8.380 nan 0.000 0.493 56 R N 2.233 122.635 120.500 -0.164 0.000 2.096 56 R HA -0.068 4.266 4.340 -0.010 0.000 0.235 56 R C -0.396 175.576 176.300 -0.547 0.000 1.127 56 R CA 1.490 57.351 56.100 -0.398 0.000 0.968 56 R CB 0.167 30.144 30.300 -0.539 0.000 0.861 56 R HN 0.474 nan 8.270 nan 0.000 0.440 57 Y N -0.995 119.301 120.300 -0.006 0.000 2.425 57 Y HA 0.161 4.707 4.550 -0.006 0.000 0.344 57 Y C 1.159 177.051 175.900 -0.013 0.000 0.969 57 Y CA -0.798 57.300 58.100 -0.005 0.000 1.052 57 Y CB 2.140 40.599 38.460 -0.002 0.000 1.215 57 Y HN 0.002 nan 8.280 nan 0.000 0.451 58 T N -2.721 111.922 114.554 0.149 0.000 2.962 58 T HA -0.164 4.181 4.350 -0.010 0.000 0.270 58 T C 0.961 175.686 174.700 0.042 0.000 1.088 58 T CA 1.714 63.856 62.100 0.071 0.000 1.127 58 T CB -0.090 68.813 68.868 0.057 0.000 0.883 58 T HN 0.735 nan 8.240 nan 0.000 0.493 59 N N 0.494 119.227 118.700 0.054 0.000 2.254 59 N HA 0.056 4.791 4.740 -0.010 0.000 0.190 59 N C 0.061 175.549 175.510 -0.038 0.000 1.107 59 N CA -0.208 52.840 53.050 -0.003 0.000 0.869 59 N CB 0.241 38.726 38.487 -0.003 0.000 0.983 59 N HN 0.322 nan 8.380 nan 0.000 0.487 60 I N 2.723 123.298 120.570 0.007 0.000 2.310 60 I HA 0.366 4.531 4.170 -0.010 0.000 0.287 60 I C -0.329 175.747 176.117 -0.067 0.000 1.073 60 I CA -0.504 60.781 61.300 -0.026 0.000 1.216 60 I CB 0.354 38.389 38.000 0.058 0.000 1.415 60 I HN -0.003 nan 8.210 nan 0.000 0.480 61 L N 8.097 129.210 121.223 -0.183 0.000 2.362 61 L HA 0.601 4.935 4.340 -0.010 0.000 0.271 61 L C -2.413 174.306 176.870 -0.251 0.000 1.002 61 L CA -1.835 52.882 54.840 -0.205 0.000 0.818 61 L CB 2.605 44.429 42.059 -0.392 0.000 1.298 61 L HN 0.274 nan 8.230 nan 0.000 0.420 62 P HA 0.148 nan 4.420 nan 0.000 0.285 62 P C -1.274 176.007 177.300 -0.032 0.000 1.259 62 P CA -0.358 62.644 63.100 -0.163 0.000 0.794 62 P CB 0.589 32.228 31.700 -0.102 0.000 0.940 63 Y N 1.162 121.476 120.300 0.023 0.000 2.480 63 Y HA -0.030 4.503 4.550 -0.029 0.000 0.338 63 Y C 2.001 177.902 175.900 0.002 0.000 1.220 63 Y CA 0.323 58.455 58.100 0.053 0.000 1.430 63 Y CB -0.327 38.167 38.460 0.057 0.000 1.311 63 Y HN 0.394 nan 8.280 nan 0.000 0.575 64 D N 1.818 122.350 120.400 0.220 0.000 2.097 64 D HA -0.220 4.414 4.640 -0.010 0.000 0.195 64 D C 2.103 178.487 176.300 0.139 0.000 0.989 64 D CA 1.739 55.830 54.000 0.151 0.000 0.827 64 D CB -0.368 40.495 40.800 0.105 0.000 0.966 64 D HN 0.683 nan 8.370 nan 0.000 0.456 65 F N 1.858 121.853 119.950 0.074 0.000 2.161 65 F HA -0.141 4.376 4.527 -0.017 0.000 0.300 65 F C 2.069 177.951 175.800 0.137 0.000 1.089 65 F CA 1.699 59.738 58.000 0.065 0.000 1.282 65 F CB -0.559 38.429 39.000 -0.019 0.000 1.010 65 F HN -0.078 nan 8.300 nan 0.000 0.485 66 S N 0.942 116.077 115.700 -0.943 0.000 2.539 66 S HA 0.198 4.662 4.470 -0.010 0.000 0.221 66 S C 0.789 175.314 174.600 -0.125 0.000 0.987 66 S CA -0.744 57.112 58.200 -0.573 0.000 0.929 66 S CB -0.558 62.149 63.200 -0.821 0.000 0.832 66 S HN 0.607 nan 8.310 nan 0.000 0.492 67 R N 0.990 121.426 120.500 -0.106 0.000 2.734 67 R HA 0.408 4.742 4.340 -0.010 0.000 0.266 67 R C -0.757 175.465 176.300 -0.129 0.000 1.044 67 R CA -0.513 55.517 56.100 -0.116 0.000 1.128 67 R CB 0.183 30.453 30.300 -0.051 0.000 1.010 67 R HN 0.045 nan 8.270 nan 0.000 0.461 68 V N 3.338 123.062 119.914 -0.317 0.000 2.461 68 V HA 0.211 4.325 4.120 -0.010 0.000 0.275 68 V C 0.535 176.529 176.094 -0.167 0.000 1.047 68 V CA -0.412 61.665 62.300 -0.371 0.000 0.955 68 V CB 0.812 32.300 31.823 -0.558 0.000 0.988 68 V HN 0.698 nan 8.190 nan 0.000 0.471 69 R N 4.785 125.263 120.500 -0.036 0.000 2.255 69 R HA 0.570 4.904 4.340 -0.010 0.000 0.326 69 R C -0.799 175.488 176.300 -0.021 0.000 0.986 69 R CA -0.534 55.560 56.100 -0.009 0.000 0.847 69 R CB 1.125 31.456 30.300 0.051 0.000 1.111 69 R HN 0.608 nan 8.270 nan 0.000 0.452 70 L N 3.032 124.231 121.223 -0.039 0.000 2.397 70 L HA 0.294 4.628 4.340 -0.010 0.000 0.271 70 L C -0.047 176.815 176.870 -0.012 0.000 1.148 70 L CA -0.629 54.186 54.840 -0.042 0.000 0.825 70 L CB 0.905 42.934 42.059 -0.049 0.000 1.117 70 L HN 0.268 nan 8.230 nan 0.000 0.456 71 V N 2.041 121.944 119.914 -0.018 0.000 2.547 71 V HA 0.600 4.714 4.120 -0.010 0.000 0.299 71 V C 0.002 176.087 176.094 -0.015 0.000 1.040 71 V CA -0.200 62.096 62.300 -0.006 0.000 0.913 71 V CB 1.764 33.586 31.823 -0.002 0.000 0.992 71 V HN 0.879 nan 8.190 nan 0.000 0.449 72 S N 3.277 118.977 115.700 -0.000 0.000 2.565 72 S HA 0.489 4.953 4.470 -0.010 0.000 0.269 72 S C -0.813 173.796 174.600 0.015 0.000 1.153 72 S CA -0.697 57.503 58.200 0.000 0.000 0.835 72 S CB 1.845 65.046 63.200 0.001 0.000 1.122 72 S HN 0.799 nan 8.310 nan 0.000 0.462 73 M N 2.875 122.487 119.600 0.020 0.000 2.108 73 M HA 0.294 4.769 4.480 -0.010 0.000 0.347 73 M C -0.205 176.110 176.300 0.025 0.000 1.326 73 M CA 0.416 55.732 55.300 0.026 0.000 1.126 73 M CB -0.745 31.876 32.600 0.034 0.000 1.606 73 M HN 0.821 nan 8.290 nan 0.000 0.462 74 N N 2.042 120.757 118.700 0.024 0.000 2.686 74 N HA -0.259 4.476 4.740 -0.010 0.000 0.249 74 N C -0.426 175.098 175.510 0.023 0.000 1.082 74 N CA 0.817 53.881 53.050 0.023 0.000 0.725 74 N CB -1.079 37.421 38.487 0.022 0.000 1.009 74 N HN 0.774 nan 8.380 nan 0.000 0.545 75 E N 0.725 120.939 120.200 0.023 0.000 2.397 75 E HA 0.051 4.396 4.350 -0.010 0.000 0.254 75 E C 0.280 176.895 176.600 0.024 0.000 1.231 75 E CA -0.534 55.880 56.400 0.023 0.000 0.954 75 E CB 0.629 30.342 29.700 0.022 0.000 1.024 75 E HN 0.049 nan 8.360 nan 0.000 0.481 76 E N 1.241 121.456 120.200 0.024 0.000 2.425 76 E HA -0.033 4.311 4.350 -0.010 0.000 0.258 76 E C -0.442 176.173 176.600 0.026 0.000 1.151 76 E CA 0.418 56.831 56.400 0.023 0.000 0.958 76 E CB 0.193 29.907 29.700 0.022 0.000 0.968 76 E HN 0.422 nan 8.360 nan 0.000 0.451 77 E N -0.227 119.986 120.200 0.022 0.000 2.414 77 E HA 0.186 4.530 4.350 -0.010 0.000 0.263 77 E C 0.843 177.459 176.600 0.027 0.000 1.000 77 E CA 0.742 57.155 56.400 0.022 0.000 0.914 77 E CB 0.165 29.873 29.700 0.014 0.000 0.948 77 E HN 0.729 nan 8.360 nan 0.000 0.444 78 G N 2.428 111.250 108.800 0.037 0.000 2.184 78 G HA2 -0.412 3.542 3.960 -0.010 0.000 0.264 78 G HA3 -0.412 3.542 3.960 -0.010 0.000 0.264 78 G C 1.045 175.997 174.900 0.088 0.000 0.975 78 G CA 0.465 45.596 45.100 0.052 0.000 0.642 78 G HN 0.676 nan 8.290 nan 0.000 0.536 79 A N 0.988 123.847 122.820 0.065 0.000 2.070 79 A HA 0.113 4.427 4.320 -0.010 0.000 0.220 79 A C 2.010 179.632 177.584 0.064 0.000 1.159 79 A CA 2.235 54.307 52.037 0.059 0.000 0.656 79 A CB -0.351 18.672 19.000 0.038 0.000 0.800 79 A HN 0.934 nan 8.150 nan 0.000 0.453 80 D N -2.271 118.177 120.400 0.080 0.000 2.355 80 D HA -0.066 4.568 4.640 -0.010 0.000 0.218 80 D C 0.410 176.762 176.300 0.087 0.000 1.004 80 D CA -0.078 53.963 54.000 0.068 0.000 0.880 80 D CB -0.458 40.385 40.800 0.072 0.000 0.911 80 D HN 0.460 nan 8.370 nan 0.000 0.528 81 Y N 0.672 120.967 120.300 -0.007 0.000 2.304 81 Y HA 0.489 5.031 4.550 -0.013 0.000 0.328 81 Y C -0.500 175.379 175.900 -0.035 0.000 1.123 81 Y CA -0.722 57.369 58.100 -0.015 0.000 1.218 81 Y CB 0.655 39.114 38.460 -0.002 0.000 1.207 81 Y HN -0.052 nan 8.280 nan 0.000 0.495 82 I N 5.865 125.873 120.570 -0.936 0.000 2.775 82 I HA 0.212 4.376 4.170 -0.010 0.000 0.295 82 I C -1.364 174.174 176.117 -0.966 0.000 1.287 82 I CA -0.842 60.015 61.300 -0.739 0.000 1.029 82 I CB 1.647 39.428 38.000 -0.364 0.000 1.282 82 I HN 0.649 nan 8.210 nan 0.000 0.426 83 N N 6.267 124.594 118.700 -0.622 0.000 2.671 83 N HA 0.459 5.193 4.740 -0.010 0.000 0.274 83 N C -1.117 174.225 175.510 -0.281 0.000 1.188 83 N CA 0.351 53.173 53.050 -0.380 0.000 1.065 83 N CB 0.159 38.558 38.487 -0.147 0.000 1.415 83 N HN 0.660 nan 8.380 nan 0.000 0.511 84 A N 2.850 125.484 122.820 -0.310 0.000 2.604 84 A HA 0.573 4.887 4.320 -0.010 0.000 0.295 84 A C -1.197 176.225 177.584 -0.270 0.000 1.067 84 A CA -0.902 50.982 52.037 -0.255 0.000 0.683 84 A CB 1.320 20.156 19.000 -0.274 0.000 1.281 84 A HN 0.544 nan 8.150 nan 0.000 0.407 85 N N 0.144 118.709 118.700 -0.225 0.000 2.235 85 N HA 0.418 5.152 4.740 -0.010 0.000 0.293 85 N C -1.816 173.611 175.510 -0.137 0.000 1.083 85 N CA -0.255 52.679 53.050 -0.192 0.000 0.801 85 N CB 1.553 39.984 38.487 -0.094 0.000 1.559 85 N HN 0.567 nan 8.380 nan 0.000 0.472 86 Y N 1.106 121.407 120.300 0.002 0.000 2.359 86 Y HA 0.262 4.805 4.550 -0.011 0.000 0.330 86 Y C 0.563 176.505 175.900 0.070 0.000 1.143 86 Y CA 0.029 58.150 58.100 0.034 0.000 1.318 86 Y CB 0.580 39.055 38.460 0.026 0.000 1.234 86 Y HN 0.240 nan 8.280 nan 0.000 0.522 87 I N 5.500 126.199 120.570 0.216 0.000 2.498 87 I HA 0.344 4.508 4.170 -0.010 0.000 0.290 87 I C -2.587 173.562 176.117 0.054 0.000 1.032 87 I CA -3.107 58.248 61.300 0.091 0.000 1.073 87 I CB 1.754 39.837 38.000 0.138 0.000 1.251 87 I HN 0.321 nan 8.210 nan 0.000 0.426 88 P HA 0.266 nan 4.420 nan 0.000 0.269 88 P C 0.103 177.484 177.300 0.135 0.000 1.215 88 P CA 0.084 63.121 63.100 -0.105 0.000 0.780 88 P CB 0.859 32.404 31.700 -0.258 0.000 0.898 89 G N -0.111 108.766 108.800 0.127 0.000 3.140 89 G HA2 0.188 4.142 3.960 -0.010 0.000 0.271 89 G HA3 0.188 4.142 3.960 -0.010 0.000 0.271 89 G C -0.412 174.591 174.900 0.171 0.000 1.370 89 G CA -0.307 44.959 45.100 0.277 0.000 1.014 89 G HN 0.399 nan 8.290 nan 0.000 0.541 90 Y N 0.080 120.434 120.300 0.089 0.000 2.293 90 Y HA -0.093 4.450 4.550 -0.011 0.000 0.291 90 Y C 2.319 178.228 175.900 0.016 0.000 1.137 90 Y CA 2.449 60.581 58.100 0.053 0.000 1.202 90 Y CB 0.114 38.603 38.460 0.050 0.000 0.990 90 Y HN 0.517 nan 8.280 nan 0.000 0.537 91 N N -1.075 117.639 118.700 0.024 0.000 2.454 91 N HA 0.084 4.819 4.740 -0.010 0.000 0.177 91 N C -0.382 175.076 175.510 -0.085 0.000 1.049 91 N CA 0.576 53.590 53.050 -0.061 0.000 0.887 91 N CB 0.361 38.845 38.487 -0.005 0.000 1.095 91 N HN 0.180 nan 8.380 nan 0.000 0.446 92 S N -1.321 114.330 115.700 -0.081 0.000 2.579 92 S HA 0.424 4.888 4.470 -0.010 0.000 0.272 92 S C -2.547 172.007 174.600 -0.076 0.000 1.141 92 S CA -1.298 56.853 58.200 -0.081 0.000 0.843 92 S CB 2.109 65.259 63.200 -0.084 0.000 1.122 92 S HN -0.288 nan 8.310 nan 0.000 0.468 93 P HA -0.070 nan 4.420 nan 0.000 0.216 93 P C 0.270 177.517 177.300 -0.089 0.000 1.150 93 P CA 1.382 64.434 63.100 -0.080 0.000 0.843 93 P CB 0.022 31.689 31.700 -0.056 0.000 0.787 94 Q N -1.372 118.378 119.800 -0.083 0.000 2.217 94 Q HA 0.119 4.453 4.340 -0.010 0.000 0.340 94 Q C 0.949 176.946 176.000 -0.004 0.000 0.893 94 Q CA -0.136 55.644 55.803 -0.038 0.000 1.142 94 Q CB 0.434 29.039 28.738 -0.222 0.000 1.288 94 Q HN 0.289 nan 8.270 nan 0.000 0.426 95 E N 0.188 120.344 120.200 -0.073 0.000 2.110 95 E HA -0.121 4.223 4.350 -0.010 0.000 0.193 95 E C -0.445 175.960 176.600 -0.325 0.000 0.988 95 E CA 1.166 57.416 56.400 -0.250 0.000 0.804 95 E CB 0.410 29.858 29.700 -0.420 0.000 0.745 95 E HN 0.274 nan 8.360 nan 0.000 0.458 96 Y N -0.837 119.506 120.300 0.072 0.000 2.549 96 Y HA 0.505 5.051 4.550 -0.008 0.000 0.339 96 Y C -0.181 175.768 175.900 0.083 0.000 1.053 96 Y CA -0.971 57.176 58.100 0.079 0.000 1.105 96 Y CB 1.429 39.935 38.460 0.078 0.000 1.258 96 Y HN -0.163 nan 8.280 nan 0.000 0.478 97 I N 2.029 122.729 120.570 0.217 0.000 2.439 97 I HA 0.527 4.691 4.170 -0.010 0.000 0.283 97 I C -0.791 175.359 176.117 0.055 0.000 1.023 97 I CA -0.809 60.517 61.300 0.043 0.000 1.100 97 I CB 1.367 39.321 38.000 -0.077 0.000 1.238 97 I HN 0.709 nan 8.210 nan 0.000 0.445 98 A N 4.602 127.434 122.820 0.021 0.000 2.274 98 A HA 0.788 5.103 4.320 -0.010 0.000 0.309 98 A C -0.222 177.341 177.584 -0.036 0.000 1.226 98 A CA -0.240 51.805 52.037 0.012 0.000 0.853 98 A CB 1.241 20.245 19.000 0.007 0.000 1.146 98 A HN 0.619 nan 8.150 nan 0.000 0.518 99 T N 0.795 115.344 114.554 -0.008 0.000 2.816 99 T HA 0.497 4.841 4.350 -0.010 0.000 0.299 99 T C -0.460 174.221 174.700 -0.031 0.000 1.230 99 T CA -0.536 61.534 62.100 -0.050 0.000 1.007 99 T CB 1.197 70.032 68.868 -0.055 0.000 1.289 99 T HN 0.890 nan 8.240 nan 0.000 0.508 100 Q N 0.949 120.696 119.800 -0.089 0.000 2.396 100 Q HA 0.596 4.930 4.340 -0.010 0.000 0.221 100 Q C 0.522 176.405 176.000 -0.195 0.000 1.025 100 Q CA -0.855 54.901 55.803 -0.078 0.000 0.946 100 Q CB 0.173 28.861 28.738 -0.084 0.000 1.224 100 Q HN 0.732 nan 8.270 nan 0.000 0.539 101 G N 1.718 110.444 108.800 -0.123 0.000 2.354 101 G HA2 0.321 4.275 3.960 -0.010 0.000 0.266 101 G HA3 0.321 4.275 3.960 -0.010 0.000 0.266 101 G C -2.384 172.302 174.900 -0.356 0.000 1.242 101 G CA -1.082 43.878 45.100 -0.233 0.000 0.923 101 G HN 0.441 nan 8.290 nan 0.000 0.476 102 P HA 0.013 nan 4.420 nan 0.000 0.264 102 P C 0.028 177.186 177.300 -0.238 0.000 1.179 102 P CA 0.263 63.057 63.100 -0.509 0.000 0.763 102 P CB 0.623 31.784 31.700 -0.898 0.000 0.806 103 L N 5.653 126.773 121.223 -0.172 0.000 2.358 103 L HA 0.357 4.691 4.340 -0.010 0.000 0.268 103 L C -1.305 175.537 176.870 -0.046 0.000 1.032 103 L CA -2.098 52.685 54.840 -0.096 0.000 0.805 103 L CB 0.979 42.985 42.059 -0.088 0.000 1.253 103 L HN 0.261 nan 8.230 nan 0.000 0.452 104 P HA -0.169 nan 4.420 nan 0.000 0.216 104 P C 0.650 177.971 177.300 0.036 0.000 1.150 104 P CA 1.199 64.317 63.100 0.031 0.000 0.843 104 P CB 0.241 31.960 31.700 0.032 0.000 0.787 105 E N -1.540 118.668 120.200 0.013 0.000 2.418 105 E HA -0.067 4.277 4.350 -0.010 0.000 0.197 105 E C 1.348 177.960 176.600 0.019 0.000 1.026 105 E CA 1.424 57.836 56.400 0.020 0.000 0.862 105 E CB -0.785 28.922 29.700 0.011 0.000 0.799 105 E HN 0.382 nan 8.360 nan 0.000 0.518 106 T N -2.398 112.151 114.554 -0.008 0.000 3.091 106 T HA 0.140 4.484 4.350 -0.010 0.000 0.277 106 T C 1.481 176.159 174.700 -0.037 0.000 0.996 106 T CA -0.357 61.728 62.100 -0.024 0.000 0.897 106 T CB 0.051 68.880 68.868 -0.064 0.000 1.109 106 T HN 0.156 nan 8.240 nan 0.000 0.534 107 R N 1.794 122.288 120.500 -0.010 0.000 2.127 107 R HA -0.042 4.292 4.340 -0.010 0.000 0.238 107 R C 1.604 177.970 176.300 0.109 0.000 1.134 107 R CA 1.641 57.731 56.100 -0.016 0.000 0.975 107 R CB -0.724 29.639 30.300 0.105 0.000 0.865 107 R HN 0.199 nan 8.270 nan 0.000 0.447 108 N N 1.011 119.821 118.700 0.184 0.000 2.188 108 N HA -0.117 4.617 4.740 -0.010 0.000 0.184 108 N C 1.050 176.638 175.510 0.130 0.000 1.018 108 N CA 1.481 54.675 53.050 0.239 0.000 0.858 108 N CB -0.350 38.254 38.487 0.195 0.000 0.989 108 N HN 0.316 nan 8.380 nan 0.000 0.426 109 D N 0.105 120.535 120.400 0.050 0.000 2.144 109 D HA -0.128 4.506 4.640 -0.010 0.000 0.199 109 D C 1.693 177.949 176.300 -0.073 0.000 0.984 109 D CA 0.455 54.448 54.000 -0.013 0.000 0.834 109 D CB -0.357 40.425 40.800 -0.031 0.000 0.955 109 D HN 0.197 nan 8.370 nan 0.000 0.465 110 F N -0.005 119.774 119.950 -0.285 0.000 2.102 110 F HA -0.154 4.366 4.527 -0.011 0.000 0.298 110 F C 2.004 177.540 175.800 -0.440 0.000 1.105 110 F CA 1.431 59.140 58.000 -0.486 0.000 1.239 110 F CB -0.563 37.946 39.000 -0.818 0.000 0.991 110 F HN -0.042 nan 8.300 nan 0.000 0.474 111 W N 0.886 122.077 121.300 -0.181 0.000 2.402 111 W HA -0.119 4.537 4.660 -0.007 0.000 0.286 111 W C 2.623 179.005 176.519 -0.229 0.000 1.221 111 W CA 1.215 58.416 57.345 -0.239 0.000 1.257 111 W CB -0.371 29.023 29.460 -0.110 0.000 1.120 111 W HN -0.054 nan 8.180 nan 0.000 0.551 112 K N 0.577 120.990 120.400 0.022 0.000 2.057 112 K HA -0.232 4.082 4.320 -0.010 0.000 0.207 112 K C 2.103 178.627 176.600 -0.128 0.000 1.049 112 K CA 1.702 57.959 56.287 -0.051 0.000 0.931 112 K CB -0.404 32.060 32.500 -0.059 0.000 0.714 112 K HN 0.127 nan 8.250 nan 0.000 0.440 113 M N 0.495 119.960 119.600 -0.224 0.000 2.086 113 M HA -0.165 4.310 4.480 -0.010 0.000 0.261 113 M C 1.764 177.895 176.300 -0.282 0.000 1.067 113 M CA 1.480 56.618 55.300 -0.270 0.000 1.116 113 M CB 0.041 32.422 32.600 -0.365 0.000 1.348 113 M HN 0.018 nan 8.290 nan 0.000 0.407 114 V N 0.952 120.618 119.914 -0.413 0.000 2.287 114 V HA -0.291 3.823 4.120 -0.010 0.000 0.248 114 V C 2.383 178.430 176.094 -0.079 0.000 1.053 114 V CA 1.918 64.042 62.300 -0.293 0.000 1.027 114 V CB -0.966 30.682 31.823 -0.292 0.000 0.646 114 V HN 0.572 nan 8.190 nan 0.000 0.447 115 L N -0.291 120.919 121.223 -0.022 0.000 2.005 115 L HA -0.161 4.173 4.340 -0.010 0.000 0.207 115 L C 2.502 179.368 176.870 -0.005 0.000 1.072 115 L CA 1.926 56.778 54.840 0.019 0.000 0.744 115 L CB -0.758 41.321 42.059 0.034 0.000 0.895 115 L HN 0.299 nan 8.230 nan 0.000 0.433 116 Q N -1.014 118.763 119.800 -0.039 0.000 2.135 116 Q HA -0.217 4.118 4.340 -0.010 0.000 0.204 116 Q C 1.941 177.936 176.000 -0.009 0.000 0.981 116 Q CA 1.600 57.386 55.803 -0.029 0.000 0.856 116 Q CB -0.104 28.604 28.738 -0.049 0.000 0.902 116 Q HN 0.550 nan 8.270 nan 0.000 0.425 117 Q N 0.232 120.017 119.800 -0.025 0.000 2.451 117 Q HA 0.009 4.343 4.340 -0.010 0.000 0.206 117 Q C -0.158 175.849 176.000 0.013 0.000 0.947 117 Q CA 0.370 56.177 55.803 0.008 0.000 0.937 117 Q CB 0.375 29.106 28.738 -0.011 0.000 1.025 117 Q HN 0.297 nan 8.270 nan 0.000 0.511 118 K N 0.718 121.122 120.400 0.007 0.000 3.096 118 K HA -0.103 4.211 4.320 -0.010 0.000 0.266 118 K C -0.706 175.907 176.600 0.022 0.000 1.043 118 K CA 0.276 56.576 56.287 0.022 0.000 0.758 118 K CB -1.842 30.673 32.500 0.025 0.000 1.260 118 K HN 0.060 nan 8.250 nan 0.000 0.481 119 S N 1.011 116.718 115.700 0.010 0.000 2.548 119 S HA 0.116 4.580 4.470 -0.010 0.000 0.277 119 S C 1.031 175.662 174.600 0.053 0.000 1.315 119 S CA -0.475 57.736 58.200 0.018 0.000 1.050 119 S CB 1.259 64.452 63.200 -0.012 0.000 0.918 119 S HN 0.263 nan 8.310 nan 0.000 0.497 120 Q N 1.386 121.221 119.800 0.057 0.000 2.194 120 Q HA 0.387 4.721 4.340 -0.010 0.000 0.214 120 Q C -0.578 175.473 176.000 0.086 0.000 0.838 120 Q CA 0.317 56.164 55.803 0.073 0.000 0.972 120 Q CB 0.385 29.152 28.738 0.048 0.000 1.131 120 Q HN 0.588 nan 8.270 nan 0.000 0.498 121 I N 1.058 121.688 120.570 0.099 0.000 2.610 121 I HA 0.410 4.574 4.170 -0.010 0.000 0.289 121 I C -1.089 175.109 176.117 0.136 0.000 1.163 121 I CA -0.728 60.653 61.300 0.134 0.000 1.044 121 I CB 2.238 40.342 38.000 0.174 0.000 1.251 121 I HN -0.046 nan 8.210 nan 0.000 0.424 122 I N 6.249 126.898 120.570 0.131 0.000 2.465 122 I HA 0.465 4.629 4.170 -0.010 0.000 0.291 122 I C -0.780 175.315 176.117 -0.037 0.000 1.014 122 I CA -0.979 60.389 61.300 0.114 0.000 1.093 122 I CB 2.364 40.529 38.000 0.275 0.000 1.267 122 I HN 0.138 nan 8.210 nan 0.000 0.431 123 V N 6.839 126.706 119.914 -0.078 0.000 2.350 123 V HA 0.395 4.510 4.120 -0.010 0.000 0.285 123 V C -0.180 175.685 176.094 -0.382 0.000 1.014 123 V CA -0.466 61.709 62.300 -0.209 0.000 0.831 123 V CB 1.595 33.188 31.823 -0.383 0.000 1.000 123 V HN 0.701 nan 8.190 nan 0.000 0.433 124 M N 5.805 125.141 119.600 -0.440 0.000 2.101 124 M HA 0.503 4.977 4.480 -0.010 0.000 0.340 124 M C -0.475 175.631 176.300 -0.324 0.000 1.057 124 M CA -0.462 54.473 55.300 -0.607 0.000 0.984 124 M CB 1.059 33.389 32.600 -0.451 0.000 1.560 124 M HN 0.596 nan 8.290 nan 0.000 0.435 125 L N 3.775 124.789 121.223 -0.348 0.000 2.791 125 L HA 0.312 4.646 4.340 -0.010 0.000 0.239 125 L C 0.427 177.229 176.870 -0.114 0.000 1.203 125 L CA -0.039 54.682 54.840 -0.198 0.000 1.002 125 L CB 0.202 42.042 42.059 -0.366 0.000 1.295 125 L HN 0.684 nan 8.230 nan 0.000 0.504 126 T N -1.189 113.314 114.554 -0.084 0.000 2.841 126 T HA 0.417 4.761 4.350 -0.010 0.000 0.296 126 T C -0.980 173.755 174.700 0.058 0.000 1.166 126 T CA -0.413 61.680 62.100 -0.012 0.000 1.007 126 T CB 1.823 70.677 68.868 -0.022 0.000 1.253 126 T HN 0.056 nan 8.240 nan 0.000 0.511 127 Q N 0.479 120.324 119.800 0.076 0.000 2.205 127 Q HA 0.338 4.672 4.340 -0.010 0.000 0.249 127 Q C 0.999 177.074 176.000 0.124 0.000 0.948 127 Q CA -0.862 55.009 55.803 0.112 0.000 0.895 127 Q CB 1.243 30.034 28.738 0.088 0.000 1.249 127 Q HN 0.847 nan 8.270 nan 0.000 0.458 128 C N 0.873 120.263 119.300 0.151 0.000 2.411 128 C HA -0.060 4.394 4.460 -0.010 0.000 0.279 128 C C 0.640 175.684 174.990 0.091 0.000 1.288 128 C CA 0.440 59.532 59.018 0.123 0.000 1.764 128 C CB -0.655 27.150 27.740 0.109 0.000 1.974 128 C HN 0.617 nan 8.230 nan 0.000 0.498 129 N N 0.594 119.345 118.700 0.086 0.000 2.260 129 N HA 0.396 5.130 4.740 -0.010 0.000 0.293 129 N C -1.358 174.190 175.510 0.062 0.000 1.058 129 N CA -0.220 52.871 53.050 0.068 0.000 0.824 129 N CB 1.593 40.116 38.487 0.060 0.000 1.551 129 N HN 0.494 nan 8.380 nan 0.000 0.475 130 E N 0.902 121.136 120.200 0.056 0.000 2.263 130 E HA 0.251 4.595 4.350 -0.010 0.000 0.268 130 E C -0.812 175.817 176.600 0.049 0.000 0.884 130 E CA -0.701 55.729 56.400 0.050 0.000 0.766 130 E CB 2.294 32.021 29.700 0.045 0.000 1.196 130 E HN 0.359 nan 8.360 nan 0.000 0.416 131 K N 2.253 122.679 120.400 0.043 0.000 3.148 131 K HA -0.275 4.039 4.320 -0.010 0.000 0.267 131 K C -0.312 176.312 176.600 0.039 0.000 0.996 131 K CA 0.436 56.747 56.287 0.040 0.000 0.737 131 K CB -1.011 31.515 32.500 0.044 0.000 1.308 131 K HN 0.637 nan 8.250 nan 0.000 0.470 132 R N -2.172 118.351 120.500 0.037 0.000 4.000 132 R HA -0.186 4.148 4.340 -0.010 0.000 0.362 132 R C -0.467 175.857 176.300 0.040 0.000 1.183 132 R CA 1.527 57.648 56.100 0.034 0.000 1.011 132 R CB -1.066 29.251 30.300 0.028 0.000 1.501 132 R HN 0.303 nan 8.270 nan 0.000 0.553 133 R N 0.136 120.666 120.500 0.049 0.000 2.514 133 R HA 0.426 4.760 4.340 -0.010 0.000 0.301 133 R C -0.189 176.148 176.300 0.061 0.000 0.962 133 R CA -1.028 55.107 56.100 0.058 0.000 0.882 133 R CB 1.379 31.722 30.300 0.072 0.000 1.143 133 R HN -0.074 nan 8.270 nan 0.000 0.452 134 V N 4.723 124.672 119.914 0.057 0.000 2.529 134 V HA -0.002 4.112 4.120 -0.010 0.000 0.292 134 V C 1.193 177.326 176.094 0.064 0.000 1.028 134 V CA 0.768 63.099 62.300 0.051 0.000 1.074 134 V CB 0.616 32.458 31.823 0.032 0.000 0.958 134 V HN 0.613 nan 8.190 nan 0.000 0.481 135 K N 2.288 122.725 120.400 0.062 0.000 2.443 135 K HA 0.306 4.620 4.320 -0.010 0.000 0.200 135 K C -0.009 176.626 176.600 0.058 0.000 1.278 135 K CA 0.409 56.739 56.287 0.073 0.000 0.925 135 K CB 0.833 33.374 32.500 0.067 0.000 1.225 135 K HN 0.631 nan 8.250 nan 0.000 0.514 136 C N 2.091 121.430 119.300 0.065 0.000 3.090 136 C HA 0.340 4.794 4.460 -0.010 0.000 0.347 136 C C -1.323 173.708 174.990 0.067 0.000 1.147 136 C CA -1.097 57.965 59.018 0.072 0.000 1.305 136 C CB 1.224 29.065 27.740 0.169 0.000 1.692 136 C HN 0.542 nan 8.230 nan 0.000 0.506 137 D N 2.010 122.438 120.400 0.046 0.000 2.372 137 D HA 0.104 4.738 4.640 -0.010 0.000 0.243 137 D C 0.357 176.652 176.300 -0.008 0.000 1.121 137 D CA 0.344 54.368 54.000 0.041 0.000 0.898 137 D CB 0.511 41.333 40.800 0.037 0.000 1.202 137 D HN 0.673 nan 8.370 nan 0.000 0.428 138 H N 3.860 122.781 119.070 -0.248 0.000 2.970 138 H HA 0.000 4.551 4.556 -0.010 0.000 0.226 138 H C 0.112 175.000 175.328 -0.734 0.000 1.909 138 H CA -0.219 55.358 56.048 -0.785 0.000 1.388 138 H CB -0.587 28.718 29.762 -0.762 0.000 1.773 138 H HN 0.610 nan 8.280 nan 0.000 0.559 139 Y N 1.078 121.200 120.300 -0.296 0.000 2.651 139 Y HA -0.043 4.501 4.550 -0.010 0.000 0.296 139 Y C 0.160 176.096 175.900 0.060 0.000 1.150 139 Y CA -0.568 57.469 58.100 -0.104 0.000 1.348 139 Y CB -0.943 37.368 38.460 -0.249 0.000 0.983 139 Y HN 0.332 nan 8.280 nan 0.000 0.555 140 W N 0.143 121.252 121.300 -0.319 0.000 2.703 140 W HA 0.767 5.420 4.660 -0.011 0.000 0.359 140 W C -2.979 173.517 176.519 -0.039 0.000 1.168 140 W CA -3.339 53.904 57.345 -0.170 0.000 1.177 140 W CB -0.096 29.115 29.460 -0.416 0.000 1.434 140 W HN -0.404 nan 8.180 nan 0.000 0.618 141 P HA 0.044 nan 4.420 nan 0.000 0.269 141 P C 0.019 177.355 177.300 0.060 0.000 1.209 141 P CA 0.183 63.364 63.100 0.135 0.000 0.776 141 P CB 0.467 32.302 31.700 0.224 0.000 0.876 142 F N -0.486 119.527 119.950 0.104 0.000 2.473 142 F HA 0.005 4.526 4.527 -0.010 0.000 0.294 142 F C 1.822 177.684 175.800 0.103 0.000 1.103 142 F CA 0.976 58.995 58.000 0.031 0.000 1.442 142 F CB -0.339 38.575 39.000 -0.143 0.000 1.097 142 F HN 0.282 nan 8.300 nan 0.000 0.547 143 T N -2.929 111.785 114.554 0.267 0.000 2.644 143 T HA 0.210 4.554 4.350 -0.010 0.000 0.253 143 T C 0.920 175.718 174.700 0.163 0.000 0.910 143 T CA -0.366 61.844 62.100 0.183 0.000 1.066 143 T CB 1.019 69.962 68.868 0.125 0.000 1.484 143 T HN 0.058 nan 8.240 nan 0.000 0.560 144 E N -0.010 120.257 120.200 0.112 0.000 2.479 144 E HA 0.082 4.426 4.350 -0.010 0.000 0.193 144 E C -0.262 176.378 176.600 0.067 0.000 1.049 144 E CA 0.061 56.514 56.400 0.089 0.000 0.870 144 E CB -0.129 29.607 29.700 0.059 0.000 0.944 144 E HN 0.570 nan 8.360 nan 0.000 0.492 145 E N 3.118 123.356 120.200 0.064 0.000 2.299 145 E HA 0.208 4.552 4.350 -0.010 0.000 0.272 145 E C -2.203 174.411 176.600 0.024 0.000 1.043 145 E CA -2.203 54.218 56.400 0.035 0.000 0.895 145 E CB 0.488 30.205 29.700 0.028 0.000 1.011 145 E HN 0.094 nan 8.360 nan 0.000 0.432 146 P HA 0.031 nan 4.420 nan 0.000 0.264 146 P C -0.418 176.838 177.300 -0.072 0.000 1.193 146 P CA 0.295 63.379 63.100 -0.026 0.000 0.763 146 P CB 0.474 32.155 31.700 -0.031 0.000 0.810 147 I N 2.230 122.723 120.570 -0.128 0.000 2.474 147 I HA 0.448 4.612 4.170 -0.010 0.000 0.294 147 I C 0.269 176.124 176.117 -0.437 0.000 1.005 147 I CA -1.275 59.847 61.300 -0.296 0.000 1.113 147 I CB 1.536 39.295 38.000 -0.401 0.000 1.289 147 I HN 0.279 nan 8.210 nan 0.000 0.436 148 A N 6.691 129.267 122.820 -0.407 0.000 2.276 148 A HA 0.577 4.891 4.320 -0.010 0.000 0.300 148 A C -1.372 175.958 177.584 -0.423 0.000 1.235 148 A CA -0.192 51.667 52.037 -0.296 0.000 0.867 148 A CB -0.067 18.847 19.000 -0.143 0.000 1.137 148 A HN 0.528 nan 8.150 nan 0.000 0.527 149 Y N 2.664 122.932 120.300 -0.052 0.000 2.575 149 Y HA 0.484 5.029 4.550 -0.009 0.000 0.326 149 Y C 1.251 177.181 175.900 0.050 0.000 0.979 149 Y CA 0.529 58.644 58.100 0.025 0.000 1.286 149 Y CB 1.025 39.513 38.460 0.048 0.000 1.093 149 Y HN 1.334 nan 8.280 nan 0.000 0.501 150 G N 2.217 111.102 108.800 0.142 0.000 2.550 150 G HA2 -0.326 3.629 3.960 -0.010 0.000 0.277 150 G HA3 -0.326 3.629 3.960 -0.010 0.000 0.277 150 G C 0.466 175.422 174.900 0.093 0.000 1.190 150 G CA 0.393 45.558 45.100 0.110 0.000 0.971 150 G HN 0.520 nan 8.290 nan 0.000 0.559 151 D N 0.915 121.376 120.400 0.102 0.000 2.328 151 D HA 0.204 4.839 4.640 -0.010 0.000 0.226 151 D C 0.908 177.332 176.300 0.206 0.000 1.066 151 D CA 0.576 54.674 54.000 0.164 0.000 0.861 151 D CB 0.285 41.228 40.800 0.237 0.000 0.912 151 D HN 0.388 nan 8.370 nan 0.000 0.521 152 I N 0.743 121.393 120.570 0.133 0.000 2.378 152 I HA 0.120 4.285 4.170 -0.010 0.000 0.291 152 I C 0.043 176.185 176.117 0.042 0.000 0.992 152 I CA -0.275 61.092 61.300 0.111 0.000 1.154 152 I CB 2.006 40.062 38.000 0.093 0.000 1.315 152 I HN -0.363 nan 8.210 nan 0.000 0.448 153 T N 5.752 120.308 114.554 0.004 0.000 2.795 153 T HA 0.490 4.834 4.350 -0.010 0.000 0.282 153 T C -0.230 174.399 174.700 -0.117 0.000 0.980 153 T CA -0.425 61.640 62.100 -0.059 0.000 1.012 153 T CB 1.695 70.538 68.868 -0.041 0.000 0.936 153 T HN 0.171 nan 8.240 nan 0.000 0.457 154 V N 3.291 123.106 119.914 -0.165 0.000 2.495 154 V HA 0.507 4.622 4.120 -0.010 0.000 0.298 154 V C -0.088 175.946 176.094 -0.100 0.000 1.031 154 V CA -0.783 61.359 62.300 -0.263 0.000 0.871 154 V CB 1.782 33.216 31.823 -0.649 0.000 0.988 154 V HN 0.879 nan 8.190 nan 0.000 0.432 155 E N 4.253 124.442 120.200 -0.019 0.000 2.218 155 E HA 0.439 4.783 4.350 -0.010 0.000 0.263 155 E C -0.797 175.916 176.600 0.188 0.000 0.879 155 E CA -0.715 55.720 56.400 0.059 0.000 0.762 155 E CB 1.686 31.395 29.700 0.016 0.000 1.166 155 E HN 0.758 nan 8.360 nan 0.000 0.415 156 M N 7.445 127.207 119.600 0.270 0.000 2.383 156 M HA 0.132 4.606 4.480 -0.010 0.000 0.337 156 M C 0.134 176.473 176.300 0.065 0.000 1.422 156 M CA -0.439 55.051 55.300 0.317 0.000 1.333 156 M CB 0.313 33.160 32.600 0.410 0.000 1.488 156 M HN 0.684 nan 8.290 nan 0.000 0.454 157 I N 1.729 122.251 120.570 -0.080 0.000 2.286 157 I HA -0.110 4.054 4.170 -0.010 0.000 0.248 157 I C 1.059 177.124 176.117 -0.087 0.000 1.115 157 I CA 0.931 62.129 61.300 -0.169 0.000 1.392 157 I CB -1.515 36.187 38.000 -0.496 0.000 1.065 157 I HN 0.733 nan 8.210 nan 0.000 0.418 158 S N -0.321 115.334 115.700 -0.074 0.000 2.596 158 S HA 0.598 5.062 4.470 -0.010 0.000 0.270 158 S C -0.740 173.835 174.600 -0.043 0.000 1.155 158 S CA -0.872 57.315 58.200 -0.021 0.000 0.827 158 S CB 3.107 66.319 63.200 0.019 0.000 1.130 158 S HN 0.221 nan 8.310 nan 0.000 0.467 159 E N 0.292 120.493 120.200 0.001 0.000 2.432 159 E HA 0.291 4.635 4.350 -0.010 0.000 0.272 159 E C -1.645 174.981 176.600 0.043 0.000 0.937 159 E CA -0.168 56.238 56.400 0.010 0.000 0.812 159 E CB 1.111 30.848 29.700 0.062 0.000 1.377 159 E HN 0.700 nan 8.360 nan 0.000 0.399 160 E N 3.442 123.672 120.200 0.050 0.000 2.114 160 E HA 0.243 4.587 4.350 -0.010 0.000 0.266 160 E C -0.924 175.738 176.600 0.103 0.000 0.896 160 E CA -0.435 56.011 56.400 0.078 0.000 0.750 160 E CB 1.818 31.574 29.700 0.093 0.000 1.121 160 E HN 0.392 nan 8.360 nan 0.000 0.413 161 E N 2.376 122.622 120.200 0.077 0.000 2.214 161 E HA 0.328 4.672 4.350 -0.010 0.000 0.274 161 E C -0.371 176.226 176.600 -0.005 0.000 0.977 161 E CA -0.497 55.941 56.400 0.062 0.000 0.827 161 E CB 1.700 31.435 29.700 0.058 0.000 1.130 161 E HN 0.360 nan 8.360 nan 0.000 0.394 162 Q N 0.721 120.468 119.800 -0.089 0.000 2.687 162 Q HA 0.168 4.502 4.340 -0.010 0.000 0.305 162 Q C -0.053 175.787 176.000 -0.266 0.000 1.006 162 Q CA -0.876 54.793 55.803 -0.222 0.000 0.763 162 Q CB 1.308 29.793 28.738 -0.421 0.000 1.506 162 Q HN 0.430 nan 8.270 nan 0.000 0.459 163 D N 0.682 120.900 120.400 -0.303 0.000 2.106 163 D HA -0.168 4.466 4.640 -0.010 0.000 0.191 163 D C 0.541 176.663 176.300 -0.296 0.000 0.997 163 D CA 1.796 55.644 54.000 -0.254 0.000 0.834 163 D CB 0.192 40.856 40.800 -0.227 0.000 0.956 163 D HN 0.419 nan 8.370 nan 0.000 0.448 164 D N -1.432 118.694 120.400 -0.457 0.000 2.379 164 D HA 0.109 4.743 4.640 -0.010 0.000 0.208 164 D C 0.330 176.436 176.300 -0.324 0.000 1.065 164 D CA 0.045 53.785 54.000 -0.434 0.000 0.848 164 D CB 0.661 41.266 40.800 -0.326 0.000 0.949 164 D HN 0.349 nan 8.370 nan 0.000 0.509 165 W N 0.167 121.389 121.300 -0.130 0.000 2.989 165 W HA 0.686 5.340 4.660 -0.010 0.000 0.344 165 W C -2.044 174.530 176.519 0.092 0.000 1.233 165 W CA -1.660 55.674 57.345 -0.019 0.000 1.187 165 W CB 0.663 30.244 29.460 0.201 0.000 1.443 165 W HN -0.161 nan 8.180 nan 0.000 0.573 166 A N 0.927 124.041 122.820 0.490 0.000 2.414 166 A HA 0.836 5.150 4.320 -0.010 0.000 0.306 166 A C -1.517 176.271 177.584 0.340 0.000 1.054 166 A CA -0.741 51.498 52.037 0.335 0.000 0.724 166 A CB 1.108 20.220 19.000 0.186 0.000 1.267 166 A HN 0.963 nan 8.150 nan 0.000 0.418 167 C N 1.552 120.990 119.300 0.230 0.000 2.340 167 C HA 0.753 5.207 4.460 -0.010 0.000 0.323 167 C C 0.210 175.128 174.990 -0.119 0.000 1.260 167 C CA -0.665 58.378 59.018 0.042 0.000 1.464 167 C CB 0.374 28.205 27.740 0.151 0.000 2.156 167 C HN 0.869 nan 8.230 nan 0.000 0.476 168 R N 1.172 121.479 120.500 -0.321 0.000 2.561 168 R HA 0.399 4.733 4.340 -0.010 0.000 0.297 168 R C -0.733 175.205 176.300 -0.604 0.000 0.969 168 R CA -0.489 55.312 56.100 -0.498 0.000 0.879 168 R CB 1.626 31.433 30.300 -0.821 0.000 1.178 168 R HN 0.875 nan 8.270 nan 0.000 0.445 169 H N 3.762 122.515 119.070 -0.529 0.000 2.594 169 H HA 0.310 4.861 4.556 -0.010 0.000 0.304 169 H C -1.045 174.081 175.328 -0.337 0.000 1.068 169 H CA -0.602 55.230 56.048 -0.360 0.000 1.308 169 H CB 0.521 30.184 29.762 -0.164 0.000 1.409 169 H HN 0.307 nan 8.280 nan 0.000 0.460 170 F N 3.526 123.646 119.950 0.283 0.000 2.480 170 F HA 0.469 4.990 4.527 -0.010 0.000 0.329 170 F C 0.263 176.134 175.800 0.118 0.000 1.091 170 F CA -0.872 57.193 58.000 0.110 0.000 0.972 170 F CB 1.588 40.664 39.000 0.126 0.000 1.150 170 F HN 0.439 nan 8.300 nan 0.000 0.467 171 R N 3.795 124.414 120.500 0.198 0.000 2.393 171 R HA 0.645 4.979 4.340 -0.010 0.000 0.315 171 R C -0.988 175.350 176.300 0.063 0.000 0.952 171 R CA -0.632 55.534 56.100 0.110 0.000 0.842 171 R CB 1.972 32.279 30.300 0.011 0.000 1.163 171 R HN 0.783 nan 8.270 nan 0.000 0.450 172 I N 1.152 121.760 120.570 0.063 0.000 2.646 172 I HA 0.593 4.758 4.170 -0.010 0.000 0.299 172 I C -0.993 175.146 176.117 0.037 0.000 1.036 172 I CA -0.888 60.409 61.300 -0.005 0.000 1.074 172 I CB 2.407 40.387 38.000 -0.034 0.000 1.258 172 I HN 0.526 nan 8.210 nan 0.000 0.430 173 N N 3.741 122.462 118.700 0.034 0.000 2.484 173 N HA 0.268 5.003 4.740 -0.010 0.000 0.269 173 N C -2.227 173.366 175.510 0.138 0.000 1.237 173 N CA -0.594 52.502 53.050 0.076 0.000 0.838 173 N CB 2.182 40.694 38.487 0.042 0.000 1.593 173 N HN 0.808 nan 8.380 nan 0.000 0.485 174 Y N 1.901 122.206 120.300 0.008 0.000 2.526 174 Y HA 0.567 5.112 4.550 -0.009 0.000 0.328 174 Y C 0.647 176.553 175.900 0.009 0.000 0.995 174 Y CA 0.404 58.511 58.100 0.011 0.000 1.304 174 Y CB 0.007 38.479 38.460 0.020 0.000 1.096 174 Y HN 1.114 nan 8.280 nan 0.000 0.499 175 A N 3.610 126.294 122.820 -0.227 0.000 5.295 175 A HA -0.341 3.973 4.320 -0.010 0.000 0.313 175 A C 1.279 178.785 177.584 -0.130 0.000 1.912 175 A CA 1.878 53.761 52.037 -0.257 0.000 0.714 175 A CB -1.658 17.058 19.000 -0.472 0.000 1.319 175 A HN 0.663 nan 8.150 nan 0.000 0.375 176 D N 1.151 121.476 120.400 -0.126 0.000 2.340 176 D HA 0.118 4.752 4.640 -0.010 0.000 0.220 176 D C 0.613 176.906 176.300 -0.011 0.000 1.039 176 D CA 0.753 54.721 54.000 -0.053 0.000 0.866 176 D CB 0.039 40.812 40.800 -0.046 0.000 0.913 176 D HN 0.587 nan 8.370 nan 0.000 0.523 177 E N 1.237 121.443 120.200 0.010 0.000 1.996 177 E HA 0.196 4.540 4.350 -0.010 0.000 0.280 177 E C -0.615 176.034 176.600 0.082 0.000 1.092 177 E CA -0.157 56.285 56.400 0.071 0.000 0.862 177 E CB 0.488 30.277 29.700 0.148 0.000 1.066 177 E HN 0.053 nan 8.360 nan 0.000 0.396 178 M N 3.774 123.411 119.600 0.061 0.000 2.537 178 M HA 0.290 4.764 4.480 -0.010 0.000 0.324 178 M C -1.129 175.216 176.300 0.074 0.000 1.187 178 M CA -0.404 54.935 55.300 0.064 0.000 0.993 178 M CB 1.637 34.265 32.600 0.047 0.000 1.666 178 M HN 0.428 nan 8.290 nan 0.000 0.461 179 Q N 2.046 121.898 119.800 0.087 0.000 2.320 179 Q HA 0.270 4.604 4.340 -0.010 0.000 0.272 179 Q C -2.042 174.040 176.000 0.137 0.000 1.023 179 Q CA -0.813 55.050 55.803 0.101 0.000 0.855 179 Q CB 2.009 30.807 28.738 0.099 0.000 1.367 179 Q HN 0.645 nan 8.270 nan 0.000 0.406 180 D N 2.422 122.909 120.400 0.145 0.000 2.225 180 D HA 0.387 5.021 4.640 -0.010 0.000 0.248 180 D C -0.928 175.474 176.300 0.171 0.000 1.096 180 D CA -0.004 54.121 54.000 0.208 0.000 0.863 180 D CB 1.859 42.770 40.800 0.186 0.000 1.156 180 D HN 0.238 nan 8.370 nan 0.000 0.450 181 V N 3.916 123.980 119.914 0.249 0.000 2.577 181 V HA 0.262 4.376 4.120 -0.010 0.000 0.303 181 V C -0.000 176.188 176.094 0.157 0.000 1.042 181 V CA -0.807 61.631 62.300 0.230 0.000 0.872 181 V CB 1.954 34.003 31.823 0.376 0.000 0.998 181 V HN 0.445 nan 8.190 nan 0.000 0.423 182 M N 4.705 124.295 119.600 -0.017 0.000 2.144 182 M HA 0.413 4.887 4.480 -0.010 0.000 0.356 182 M C -0.409 175.700 176.300 -0.319 0.000 1.217 182 M CA -0.163 54.965 55.300 -0.288 0.000 1.087 182 M CB 0.667 33.033 32.600 -0.391 0.000 1.609 182 M HN 0.728 nan 8.290 nan 0.000 0.467 183 H N 4.596 123.324 119.070 -0.569 0.000 2.638 183 H HA 0.388 4.938 4.556 -0.010 0.000 0.317 183 H C -1.801 173.190 175.328 -0.562 0.000 1.006 183 H CA -0.420 55.397 56.048 -0.385 0.000 1.222 183 H CB 0.513 30.161 29.762 -0.190 0.000 1.419 183 H HN 0.425 nan 8.280 nan 0.000 0.489 184 F N 4.094 123.903 119.950 -0.235 0.000 2.361 184 F HA 0.153 4.674 4.527 -0.010 0.000 0.364 184 F C 0.599 176.381 175.800 -0.030 0.000 1.117 184 F CA -0.843 57.117 58.000 -0.066 0.000 1.071 184 F CB 0.767 39.666 39.000 -0.169 0.000 1.188 184 F HN 0.480 nan 8.300 nan 0.000 0.464 185 N N 3.400 122.219 118.700 0.199 0.000 2.501 185 N HA 0.110 4.844 4.740 -0.010 0.000 0.245 185 N C -1.472 174.139 175.510 0.169 0.000 0.974 185 N CA -0.493 52.614 53.050 0.095 0.000 0.941 185 N CB 0.285 38.813 38.487 0.069 0.000 1.122 185 N HN 0.466 nan 8.380 nan 0.000 0.507 186 Y N 2.782 122.974 120.300 -0.179 0.000 2.393 186 Y HA 0.170 4.715 4.550 -0.009 0.000 0.338 186 Y C 1.472 177.328 175.900 -0.072 0.000 1.029 186 Y CA 0.142 58.034 58.100 -0.346 0.000 1.239 186 Y CB 0.847 38.803 38.460 -0.840 0.000 1.170 186 Y HN 0.624 nan 8.280 nan 0.000 0.515 187 T N 0.967 115.317 114.554 -0.339 0.000 3.069 187 T HA 0.285 4.630 4.350 -0.010 0.000 0.252 187 T C 0.978 175.559 174.700 -0.199 0.000 1.053 187 T CA 0.352 62.351 62.100 -0.169 0.000 0.964 187 T CB 0.145 68.959 68.868 -0.091 0.000 1.005 187 T HN 0.592 nan 8.240 nan 0.000 0.532 188 A N 0.490 123.031 122.820 -0.465 0.000 2.610 188 A HA 0.427 4.741 4.320 -0.010 0.000 0.286 188 A C -0.218 177.482 177.584 0.194 0.000 1.306 188 A CA -0.719 51.208 52.037 -0.182 0.000 0.942 188 A CB -0.434 18.394 19.000 -0.286 0.000 1.112 188 A HN 0.586 nan 8.150 nan 0.000 0.527 189 W N 2.877 124.253 121.300 0.127 0.000 2.394 189 W HA 0.387 5.041 4.660 -0.009 0.000 0.312 189 W C -2.981 173.547 176.519 0.015 0.000 0.981 189 W CA -3.158 54.264 57.345 0.128 0.000 1.519 189 W CB 1.275 30.836 29.460 0.168 0.000 1.304 189 W HN 0.153 nan 8.180 nan 0.000 0.412 190 P HA -0.042 nan 4.420 nan 0.000 0.268 190 P C 0.093 177.460 177.300 0.112 0.000 1.205 190 P CA 0.154 63.353 63.100 0.164 0.000 0.771 190 P CB 1.237 33.004 31.700 0.112 0.000 0.858 191 D N 2.346 122.716 120.400 -0.050 0.000 2.506 191 D HA -0.135 4.499 4.640 -0.010 0.000 0.234 191 D C 0.890 177.046 176.300 -0.240 0.000 1.143 191 D CA 0.869 54.689 54.000 -0.300 0.000 0.871 191 D CB -0.050 40.473 40.800 -0.463 0.000 1.190 191 D HN 0.461 nan 8.370 nan 0.000 0.459 192 H N 0.040 119.110 119.070 0.000 0.000 3.179 192 H HA -0.158 4.392 4.556 -0.010 0.000 0.250 192 H C 0.687 176.048 175.328 0.054 0.000 1.142 192 H CA 1.131 57.188 56.048 0.015 0.000 1.165 192 H CB -1.707 28.054 29.762 -0.001 0.000 1.253 192 H HN 0.432 nan 8.280 nan 0.000 0.325 193 G N -0.920 107.986 108.800 0.177 0.000 3.166 193 G HA2 0.605 4.560 3.960 -0.010 0.000 0.267 193 G HA3 0.605 4.560 3.960 -0.010 0.000 0.267 193 G C -0.847 174.190 174.900 0.230 0.000 1.256 193 G CA 0.007 45.203 45.100 0.160 0.000 0.859 193 G HN 0.136 nan 8.290 nan 0.000 0.590 194 V N 1.060 120.950 119.914 -0.040 0.000 2.680 194 V HA 0.364 4.478 4.120 -0.010 0.000 0.309 194 V C -1.429 174.311 176.094 -0.591 0.000 1.052 194 V CA -1.226 60.775 62.300 -0.499 0.000 0.908 194 V CB 2.530 33.945 31.823 -0.680 0.000 1.001 194 V HN 0.534 nan 8.190 nan 0.000 0.431 195 P HA -0.179 nan 4.420 nan 0.000 0.220 195 P C 0.787 177.944 177.300 -0.238 0.000 1.155 195 P CA 1.676 64.456 63.100 -0.533 0.000 0.880 195 P CB -0.109 31.243 31.700 -0.581 0.000 0.790 201 E N 0.594 120.844 120.200 0.084 0.000 2.058 201 E HA -0.155 4.189 4.350 -0.010 0.000 0.194 201 E C 2.092 178.784 176.600 0.154 0.000 0.997 201 E CA 1.572 58.023 56.400 0.085 0.000 0.801 201 E CB -0.146 29.598 29.700 0.072 0.000 0.746 201 E HN 0.536 nan 8.360 nan 0.000 0.450 202 S N 0.691 116.513 115.700 0.203 0.000 2.343 202 S HA -0.182 4.282 4.470 -0.010 0.000 0.219 202 S C 2.072 176.936 174.600 0.441 0.000 1.033 202 S CA 1.116 59.536 58.200 0.366 0.000 1.014 202 S CB -0.203 63.208 63.200 0.353 0.000 0.915 202 S HN 0.221 nan 8.310 nan 0.000 0.435 203 I N 1.244 121.944 120.570 0.218 0.000 2.286 203 I HA -0.052 4.112 4.170 -0.010 0.000 0.248 203 I C 1.773 177.951 176.117 0.102 0.000 1.115 203 I CA 1.128 62.422 61.300 -0.011 0.000 1.392 203 I CB -0.456 37.408 38.000 -0.227 0.000 1.065 203 I HN 0.278 nan 8.210 nan 0.000 0.418 204 L N 0.010 121.283 121.223 0.083 0.000 2.083 204 L HA -0.192 4.142 4.340 -0.010 0.000 0.209 204 L C 2.507 179.419 176.870 0.071 0.000 1.083 204 L CA 1.712 56.575 54.840 0.039 0.000 0.752 204 L CB -1.143 40.914 42.059 -0.003 0.000 0.899 204 L HN 0.354 nan 8.230 nan 0.000 0.433 205 Q N -1.999 117.882 119.800 0.135 0.000 2.119 205 Q HA -0.220 4.114 4.340 -0.010 0.000 0.201 205 Q C 2.204 178.199 176.000 -0.008 0.000 0.972 205 Q CA 1.460 57.345 55.803 0.136 0.000 0.847 205 Q CB -0.265 28.656 28.738 0.305 0.000 0.903 205 Q HN 0.410 nan 8.270 nan 0.000 0.433 206 F N 0.910 120.706 119.950 -0.256 0.000 2.075 206 F HA -0.238 4.283 4.527 -0.011 0.000 0.297 206 F C 2.054 177.672 175.800 -0.303 0.000 1.113 206 F CA 1.203 58.849 58.000 -0.591 0.000 1.218 206 F CB -0.395 38.384 39.000 -0.369 0.000 0.984 206 F HN -0.213 nan 8.300 nan 0.000 0.472 207 V N 0.555 120.455 119.914 -0.023 0.000 2.324 207 V HA -0.379 3.735 4.120 -0.010 0.000 0.250 207 V C 2.624 178.582 176.094 -0.227 0.000 1.060 207 V CA 2.421 64.663 62.300 -0.095 0.000 1.042 207 V CB -1.130 30.622 31.823 -0.118 0.000 0.650 207 V HN 0.548 nan 8.190 nan 0.000 0.450 208 H N -0.441 118.491 119.070 -0.230 0.000 2.387 208 H HA -0.184 4.366 4.556 -0.010 0.000 0.299 208 H C 2.288 177.443 175.328 -0.287 0.000 1.090 208 H CA 2.349 58.269 56.048 -0.213 0.000 1.332 208 H CB 0.039 29.720 29.762 -0.136 0.000 1.386 208 H HN 0.443 nan 8.280 nan 0.000 0.516 209 M N 0.225 119.615 119.600 -0.350 0.000 2.086 209 M HA -0.153 4.321 4.480 -0.010 0.000 0.261 209 M C 2.155 178.003 176.300 -0.753 0.000 1.067 209 M CA 1.657 56.659 55.300 -0.498 0.000 1.116 209 M CB -0.123 32.103 32.600 -0.623 0.000 1.348 209 M HN 0.095 nan 8.290 nan 0.000 0.407 210 V N 0.499 119.829 119.914 -0.974 0.000 2.407 210 V HA -0.239 3.875 4.120 -0.010 0.000 0.248 210 V C 2.465 178.265 176.094 -0.489 0.000 1.055 210 V CA 1.936 63.653 62.300 -0.972 0.000 1.049 210 V CB -0.960 30.423 31.823 -0.734 0.000 0.662 210 V HN 0.493 nan 8.190 nan 0.000 0.455 211 R N 0.179 120.432 120.500 -0.411 0.000 2.096 211 R HA -0.123 4.211 4.340 -0.010 0.000 0.235 211 R C 2.360 178.473 176.300 -0.311 0.000 1.127 211 R CA 1.426 57.338 56.100 -0.314 0.000 0.968 211 R CB -0.479 29.619 30.300 -0.337 0.000 0.861 211 R HN 0.504 nan 8.270 nan 0.000 0.440 212 Q N -0.062 119.501 119.800 -0.396 0.000 2.020 212 Q HA -0.214 4.120 4.340 -0.010 0.000 0.202 212 Q C 2.021 177.915 176.000 -0.177 0.000 0.982 212 Q CA 1.737 57.366 55.803 -0.289 0.000 0.838 212 Q CB -0.478 28.096 28.738 -0.275 0.000 0.899 212 Q HN 0.329 nan 8.270 nan 0.000 0.423 213 Q N 0.628 120.322 119.800 -0.177 0.000 2.124 213 Q HA -0.075 4.259 4.340 -0.010 0.000 0.202 213 Q C 1.888 177.860 176.000 -0.046 0.000 0.977 213 Q CA 1.846 57.615 55.803 -0.056 0.000 0.850 213 Q CB -0.499 28.279 28.738 0.065 0.000 0.901 213 Q HN 0.360 nan 8.270 nan 0.000 0.429 214 A N -0.380 122.388 122.820 -0.087 0.000 1.940 214 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 214 A C 2.247 179.794 177.584 -0.062 0.000 1.176 214 A CA 2.275 54.273 52.037 -0.064 0.000 0.631 214 A CB -1.369 17.581 19.000 -0.084 0.000 0.814 214 A HN 0.652 nan 8.150 nan 0.000 0.446 215 T N -2.427 112.079 114.554 -0.080 0.000 2.977 215 T HA -0.053 4.291 4.350 -0.010 0.000 0.271 215 T C 1.466 176.139 174.700 -0.045 0.000 1.105 215 T CA 1.621 63.682 62.100 -0.064 0.000 1.116 215 T CB -0.232 68.589 68.868 -0.077 0.000 0.878 215 T HN 0.579 nan 8.240 nan 0.000 0.509 216 K N 0.608 120.985 120.400 -0.039 0.000 2.354 216 K HA 0.280 4.594 4.320 -0.010 0.000 0.194 216 K C 0.459 177.049 176.600 -0.017 0.000 1.038 216 K CA -0.114 56.158 56.287 -0.025 0.000 1.052 216 K CB 0.616 33.102 32.500 -0.023 0.000 0.861 216 K HN 0.244 nan 8.250 nan 0.000 0.535 217 S N 0.923 116.614 115.700 -0.016 0.000 2.722 217 S HA 0.404 4.869 4.470 -0.010 0.000 0.292 217 S C -0.329 174.264 174.600 -0.012 0.000 1.135 217 S CA -0.719 57.477 58.200 -0.006 0.000 1.003 217 S CB 1.405 64.609 63.200 0.007 0.000 1.067 217 S HN 0.013 nan 8.310 nan 0.000 0.546 218 K N -0.176 120.221 120.400 -0.005 0.000 2.444 218 K HA 0.766 5.081 4.320 -0.010 0.000 0.252 218 K C -0.060 176.537 176.600 -0.005 0.000 0.993 218 K CA -0.647 55.634 56.287 -0.010 0.000 0.847 218 K CB 1.686 34.184 32.500 -0.003 0.000 1.340 218 K HN 0.966 nan 8.250 nan 0.000 0.446 219 G N 1.281 110.074 108.800 -0.011 0.000 2.746 219 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.685 219 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.685 219 G C -2.807 172.086 174.900 -0.013 0.000 1.350 219 G CA -1.110 43.988 45.100 -0.004 0.000 0.837 219 G HN 0.447 nan 8.290 nan 0.000 0.564 220 P HA 0.341 nan 4.420 nan 0.000 0.275 220 P C -0.110 177.195 177.300 0.009 0.000 1.228 220 P CA -0.292 62.812 63.100 0.007 0.000 0.786 220 P CB 0.952 32.703 31.700 0.084 0.000 0.927 221 M N 3.961 123.558 119.600 -0.004 0.000 2.084 221 M HA 0.282 4.756 4.480 -0.010 0.000 0.351 221 M C -0.393 175.997 176.300 0.150 0.000 1.240 221 M CA -0.672 54.671 55.300 0.071 0.000 1.083 221 M CB -0.065 32.583 32.600 0.080 0.000 1.593 221 M HN 0.238 nan 8.290 nan 0.000 0.463 222 I N 6.281 126.917 120.570 0.110 0.000 2.416 222 I HA 0.191 4.355 4.170 -0.010 0.000 0.288 222 I C -0.344 175.859 176.117 0.144 0.000 1.051 222 I CA -0.330 61.036 61.300 0.110 0.000 1.375 222 I CB 0.533 38.567 38.000 0.056 0.000 1.407 222 I HN 0.533 nan 8.210 nan 0.000 0.516 223 I N 7.142 127.795 120.570 0.137 0.000 2.436 223 I HA 0.427 4.591 4.170 -0.010 0.000 0.289 223 I C -0.195 175.959 176.117 0.062 0.000 1.010 223 I CA -0.338 60.994 61.300 0.053 0.000 1.098 223 I CB 1.308 39.351 38.000 0.072 0.000 1.266 223 I HN 0.661 nan 8.210 nan 0.000 0.434 224 H N 5.071 124.094 119.070 -0.077 0.000 3.037 224 H HA 0.625 5.174 4.556 -0.011 0.000 0.355 224 H C -1.068 174.188 175.328 -0.119 0.000 1.263 224 H CA -0.536 55.456 56.048 -0.093 0.000 1.129 224 H CB 2.120 31.822 29.762 -0.100 0.000 1.861 224 H HN 0.735 nan 8.280 nan 0.000 0.546 225 C N 0.753 120.026 119.300 -0.044 0.000 3.890 225 C HA 0.531 4.985 4.460 -0.010 0.000 0.125 225 C C 1.947 176.998 174.990 0.101 0.000 2.769 225 C CA 0.529 59.486 59.018 -0.103 0.000 1.792 225 C CB 0.803 28.414 27.740 -0.215 0.000 3.410 225 C HN 0.804 nan 8.230 nan 0.000 0.429 226 S N 0.420 116.139 115.700 0.031 0.000 2.433 226 S HA 0.285 4.750 4.470 -0.010 0.000 0.216 226 S C 1.914 176.605 174.600 0.151 0.000 1.031 226 S CA 1.222 59.481 58.200 0.098 0.000 0.931 226 S CB -0.742 62.516 63.200 0.098 0.000 0.875 226 S HN 1.046 nan 8.310 nan 0.000 0.553 227 A N -0.273 122.659 122.820 0.187 0.000 2.081 227 A HA 0.481 4.796 4.320 -0.010 0.000 0.214 227 A C 1.630 179.262 177.584 0.080 0.000 1.158 227 A CA 1.070 53.249 52.037 0.237 0.000 0.724 227 A CB -0.916 18.177 19.000 0.155 0.000 0.826 227 A HN 1.488 nan 8.150 nan 0.000 0.463 228 G N -1.527 107.288 108.800 0.024 0.000 2.137 228 G HA2 -0.194 3.761 3.960 -0.010 0.000 0.237 228 G HA3 -0.194 3.761 3.960 -0.010 0.000 0.237 228 G C 0.823 175.707 174.900 -0.027 0.000 1.002 228 G CA 0.869 45.966 45.100 -0.005 0.000 0.702 228 G HN 1.651 nan 8.290 nan 0.000 0.515 229 V N -4.204 115.690 119.914 -0.034 0.000 3.165 229 V HA 0.624 4.738 4.120 -0.010 0.000 0.231 229 V C 2.263 178.343 176.094 -0.023 0.000 1.365 229 V CA 1.460 63.746 62.300 -0.024 0.000 1.286 229 V CB -0.593 31.221 31.823 -0.013 0.000 1.081 229 V HN 0.918 nan 8.190 nan 0.000 0.477 230 G N 1.021 109.793 108.800 -0.048 0.000 2.616 230 G HA2 -0.117 3.837 3.960 -0.010 0.000 0.215 230 G HA3 -0.117 3.837 3.960 -0.010 0.000 0.215 230 G C 1.604 176.408 174.900 -0.159 0.000 1.284 230 G CA 1.053 46.125 45.100 -0.047 0.000 0.823 230 G HN 0.458 nan 8.290 nan 0.000 0.569 231 R N -0.440 119.818 120.500 -0.402 0.000 2.092 231 R HA 0.007 4.341 4.340 -0.010 0.000 0.231 231 R C 2.889 178.871 176.300 -0.531 0.000 1.119 231 R CA 1.533 57.103 56.100 -0.882 0.000 0.970 231 R CB -0.623 28.884 30.300 -1.321 0.000 0.864 231 R HN 0.292 nan 8.270 nan 0.000 0.440 232 T N -0.153 114.224 114.554 -0.295 0.000 2.746 232 T HA -0.122 4.222 4.350 -0.010 0.000 0.267 232 T C 1.843 176.523 174.700 -0.033 0.000 1.039 232 T CA 1.579 63.599 62.100 -0.133 0.000 1.142 232 T CB -0.418 68.396 68.868 -0.089 0.000 0.866 232 T HN 0.556 nan 8.240 nan 0.000 0.444 233 G N 0.653 109.436 108.800 -0.028 0.000 2.408 233 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.217 233 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.217 233 G C 1.707 176.652 174.900 0.075 0.000 1.150 233 G CA 1.308 46.425 45.100 0.028 0.000 0.776 233 G HN 0.447 nan 8.290 nan 0.000 0.542 234 T N 0.681 115.304 114.554 0.115 0.000 2.777 234 T HA -0.070 4.274 4.350 -0.010 0.000 0.266 234 T C 1.911 176.781 174.700 0.283 0.000 1.040 234 T CA 0.947 63.207 62.100 0.266 0.000 1.141 234 T CB -0.262 68.897 68.868 0.486 0.000 0.868 234 T HN 0.249 nan 8.240 nan 0.000 0.444 235 F N 1.831 121.849 119.950 0.114 0.000 2.102 235 F HA -0.040 4.480 4.527 -0.012 0.000 0.298 235 F C 1.973 177.758 175.800 -0.025 0.000 1.105 235 F CA 1.038 59.110 58.000 0.120 0.000 1.239 235 F CB -0.464 38.563 39.000 0.045 0.000 0.991 235 F HN 0.057 nan 8.300 nan 0.000 0.474 236 I N 0.309 120.810 120.570 -0.115 0.000 2.208 236 I HA -0.342 3.822 4.170 -0.010 0.000 0.245 236 I C 2.683 178.599 176.117 -0.335 0.000 1.097 236 I CA 1.206 62.243 61.300 -0.438 0.000 1.363 236 I CB -0.945 36.754 38.000 -0.502 0.000 1.051 236 I HN 0.296 nan 8.210 nan 0.000 0.413 237 A N 0.703 123.426 122.820 -0.161 0.000 1.877 237 A HA -0.186 4.128 4.320 -0.010 0.000 0.216 237 A C 2.146 179.635 177.584 -0.158 0.000 1.186 237 A CA 1.415 53.392 52.037 -0.100 0.000 0.620 237 A CB -0.655 18.345 19.000 0.000 0.000 0.822 237 A HN 0.271 nan 8.150 nan 0.000 0.443 238 L N 0.268 121.379 121.223 -0.187 0.000 2.017 238 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 238 L C 2.205 178.887 176.870 -0.314 0.000 1.073 238 L CA 2.337 57.038 54.840 -0.232 0.000 0.745 238 L CB -1.301 40.643 42.059 -0.191 0.000 0.894 238 L HN 0.515 nan 8.230 nan 0.000 0.432 239 D N -0.442 119.665 120.400 -0.488 0.000 2.092 239 D HA -0.200 4.434 4.640 -0.010 0.000 0.193 239 D C 2.356 178.537 176.300 -0.198 0.000 0.994 239 D CA 1.383 55.138 54.000 -0.408 0.000 0.828 239 D CB 0.103 40.618 40.800 -0.475 0.000 0.963 239 D HN 0.161 nan 8.370 nan 0.000 0.450 240 R N -0.441 119.986 120.500 -0.120 0.000 2.081 240 R HA -0.042 4.292 4.340 -0.010 0.000 0.235 240 R C 2.644 178.879 176.300 -0.109 0.000 1.131 240 R CA 0.891 56.982 56.100 -0.014 0.000 0.960 240 R CB -0.364 29.976 30.300 0.067 0.000 0.856 240 R HN 0.286 nan 8.270 nan 0.000 0.436 241 L N 0.442 121.575 121.223 -0.151 0.000 2.083 241 L HA -0.187 4.147 4.340 -0.010 0.000 0.209 241 L C 2.393 179.151 176.870 -0.186 0.000 1.083 241 L CA 0.609 55.344 54.840 -0.176 0.000 0.752 241 L CB -0.404 41.529 42.059 -0.211 0.000 0.899 241 L HN 0.195 nan 8.230 nan 0.000 0.433 242 L N -0.225 120.876 121.223 -0.204 0.000 2.042 242 L HA -0.268 4.066 4.340 -0.010 0.000 0.210 242 L C 2.481 179.204 176.870 -0.245 0.000 1.076 242 L CA 1.850 56.575 54.840 -0.191 0.000 0.749 242 L CB -0.441 41.513 42.059 -0.174 0.000 0.893 242 L HN 0.258 nan 8.230 nan 0.000 0.432 243 Q N -1.908 117.669 119.800 -0.372 0.000 2.123 243 Q HA -0.220 4.114 4.340 -0.010 0.000 0.199 243 Q C 2.112 177.636 176.000 -0.793 0.000 0.966 243 Q CA 1.489 56.914 55.803 -0.630 0.000 0.845 243 Q CB -0.215 27.970 28.738 -0.921 0.000 0.907 243 Q HN 0.707 nan 8.270 nan 0.000 0.439 244 H N 0.444 119.094 119.070 -0.701 0.000 2.357 244 H HA -0.031 4.521 4.556 -0.008 0.000 0.301 244 H C 1.750 176.966 175.328 -0.187 0.000 1.082 244 H CA 1.487 57.363 56.048 -0.287 0.000 1.342 244 H CB 0.112 29.798 29.762 -0.127 0.000 1.389 244 H HN 0.128 nan 8.280 nan 0.000 0.511 245 I N 0.184 120.699 120.570 -0.092 0.000 2.493 245 I HA -0.206 3.958 4.170 -0.010 0.000 0.254 245 I C 2.689 178.740 176.117 -0.111 0.000 1.160 245 I CA 0.955 62.201 61.300 -0.089 0.000 1.445 245 I CB -0.273 37.681 38.000 -0.076 0.000 1.086 245 I HN 0.294 nan 8.210 nan 0.000 0.433 246 R N 0.976 121.374 120.500 -0.169 0.000 2.115 246 R HA -0.168 4.166 4.340 -0.010 0.000 0.230 246 R C 1.053 177.235 176.300 -0.196 0.000 1.111 246 R CA 1.764 57.771 56.100 -0.155 0.000 0.976 246 R CB 0.008 30.204 30.300 -0.173 0.000 0.870 246 R HN 0.332 nan 8.270 nan 0.000 0.445 247 D N -1.113 119.092 120.400 -0.326 0.000 2.389 247 D HA 0.094 4.728 4.640 -0.010 0.000 0.206 247 D C 0.156 176.012 176.300 -0.739 0.000 1.055 247 D CA 0.430 54.128 54.000 -0.503 0.000 0.856 247 D CB 0.369 40.819 40.800 -0.584 0.000 0.957 247 D HN 0.292 nan 8.370 nan 0.000 0.509 248 H N -0.179 118.731 119.070 -0.267 0.000 2.908 248 H HA 0.368 4.919 4.556 -0.009 0.000 0.350 248 H C -0.013 175.231 175.328 -0.139 0.000 1.217 248 H CA -0.457 55.445 56.048 -0.244 0.000 1.168 248 H CB 1.423 30.827 29.762 -0.595 0.000 1.891 248 H HN -0.145 nan 8.280 nan 0.000 0.566 249 E N 0.552 120.836 120.200 0.140 0.000 2.496 249 E HA 0.165 4.509 4.350 -0.010 0.000 0.200 249 E C -0.746 175.894 176.600 0.067 0.000 1.016 249 E CA -0.092 56.350 56.400 0.071 0.000 0.962 249 E CB 0.384 30.152 29.700 0.112 0.000 1.071 249 E HN 0.291 nan 8.360 nan 0.000 0.457 250 F N -1.168 118.761 119.950 -0.035 0.000 2.711 250 F HA 0.652 5.172 4.527 -0.012 0.000 0.313 250 F C -1.394 174.406 175.800 -0.000 0.000 1.141 250 F CA -1.462 56.492 58.000 -0.076 0.000 0.941 250 F CB 1.008 39.986 39.000 -0.038 0.000 1.349 250 F HN -0.252 nan 8.300 nan 0.000 0.464 251 V N -0.689 119.140 119.914 -0.142 0.000 3.012 251 V HA 0.674 4.789 4.120 -0.010 0.000 0.307 251 V C -2.072 173.973 176.094 -0.081 0.000 1.166 251 V CA -0.498 61.582 62.300 -0.368 0.000 0.974 251 V CB 1.702 33.243 31.823 -0.471 0.000 1.040 251 V HN 0.987 nan 8.190 nan 0.000 0.428 252 D N 2.430 122.747 120.400 -0.139 0.000 2.441 252 D HA 0.476 5.110 4.640 -0.010 0.000 0.287 252 D C 0.797 177.079 176.300 -0.030 0.000 1.198 252 D CA -0.371 53.631 54.000 0.003 0.000 0.894 252 D CB 0.841 41.697 40.800 0.093 0.000 1.070 252 D HN 0.565 nan 8.370 nan 0.000 0.499 253 I N 1.324 121.879 120.570 -0.025 0.000 2.315 253 I HA -0.194 3.970 4.170 -0.010 0.000 0.248 253 I C 2.082 178.309 176.117 0.185 0.000 1.117 253 I CA 0.425 61.715 61.300 -0.017 0.000 1.404 253 I CB -0.044 37.812 38.000 -0.241 0.000 1.071 253 I HN 0.335 nan 8.210 nan 0.000 0.419 254 L N 1.330 122.717 121.223 0.274 0.000 1.994 254 L HA -0.095 4.239 4.340 -0.010 0.000 0.208 254 L C 2.395 179.389 176.870 0.207 0.000 1.071 254 L CA 2.333 57.376 54.840 0.338 0.000 0.745 254 L CB -1.334 40.909 42.059 0.308 0.000 0.892 254 L HN 0.191 nan 8.230 nan 0.000 0.431 255 G N -0.690 108.195 108.800 0.141 0.000 2.432 255 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.219 255 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.219 255 G C 1.575 176.537 174.900 0.102 0.000 1.135 255 G CA 0.925 46.088 45.100 0.105 0.000 0.767 255 G HN 0.422 nan 8.290 nan 0.000 0.550 256 L N 0.852 122.128 121.223 0.088 0.000 2.017 256 L HA 0.019 4.353 4.340 -0.010 0.000 0.208 256 L C 2.835 179.776 176.870 0.118 0.000 1.073 256 L CA 1.550 56.434 54.840 0.073 0.000 0.745 256 L CB -0.604 41.465 42.059 0.016 0.000 0.894 256 L HN 0.068 nan 8.230 nan 0.000 0.432 257 V N -1.038 118.981 119.914 0.174 0.000 2.427 257 V HA -0.209 3.905 4.120 -0.010 0.000 0.248 257 V C 2.755 178.940 176.094 0.152 0.000 1.051 257 V CA 1.606 64.027 62.300 0.202 0.000 1.048 257 V CB -0.564 31.460 31.823 0.335 0.000 0.666 257 V HN 0.638 nan 8.190 nan 0.000 0.456 258 S N -0.386 115.395 115.700 0.136 0.000 2.356 258 S HA -0.276 4.188 4.470 -0.010 0.000 0.223 258 S C 2.091 176.775 174.600 0.140 0.000 1.032 258 S CA 2.084 60.347 58.200 0.105 0.000 1.005 258 S CB -0.244 63.008 63.200 0.087 0.000 0.867 258 S HN 0.722 nan 8.310 nan 0.000 0.449 259 E N 0.153 120.448 120.200 0.159 0.000 2.058 259 E HA -0.180 4.164 4.350 -0.010 0.000 0.194 259 E C 2.179 178.971 176.600 0.320 0.000 0.997 259 E CA 1.537 58.073 56.400 0.226 0.000 0.801 259 E CB -0.227 29.577 29.700 0.173 0.000 0.746 259 E HN 0.595 nan 8.360 nan 0.000 0.450 260 M N -0.019 119.718 119.600 0.228 0.000 2.149 260 M HA -0.163 4.312 4.480 -0.010 0.000 0.261 260 M C 2.290 178.764 176.300 0.289 0.000 1.064 260 M CA 1.453 56.894 55.300 0.236 0.000 1.102 260 M CB -0.280 32.403 32.600 0.139 0.000 1.369 260 M HN 0.054 nan 8.290 nan 0.000 0.408 261 R N -0.571 120.068 120.500 0.231 0.000 2.237 261 R HA -0.006 4.328 4.340 -0.010 0.000 0.219 261 R C 1.891 178.386 176.300 0.326 0.000 1.080 261 R CA 0.846 57.083 56.100 0.228 0.000 0.995 261 R CB -0.251 30.126 30.300 0.128 0.000 0.875 261 R HN 0.259 nan 8.270 nan 0.000 0.462 262 S N -0.473 115.404 115.700 0.295 0.000 2.558 262 S HA 0.043 4.507 4.470 -0.010 0.000 0.217 262 S C 0.603 175.298 174.600 0.158 0.000 0.975 262 S CA 0.472 58.757 58.200 0.142 0.000 0.912 262 S CB 0.140 63.367 63.200 0.046 0.000 0.776 262 S HN 0.356 nan 8.310 nan 0.000 0.526 263 Y N 0.497 121.074 120.300 0.462 0.000 2.535 263 Y HA 0.418 4.963 4.550 -0.008 0.000 0.264 263 Y C 0.883 176.973 175.900 0.316 0.000 1.087 263 Y CA -0.263 58.082 58.100 0.408 0.000 1.285 263 Y CB 0.674 39.278 38.460 0.240 0.000 1.200 263 Y HN -0.057 nan 8.280 nan 0.000 0.514 264 R N 1.138 121.840 120.500 0.336 0.000 2.536 264 R HA 0.362 4.696 4.340 -0.010 0.000 0.269 264 R C -1.014 175.238 176.300 -0.080 0.000 1.113 264 R CA -0.670 55.372 56.100 -0.097 0.000 0.948 264 R CB 1.238 31.510 30.300 -0.046 0.000 1.237 264 R HN 0.119 nan 8.270 nan 0.000 0.441 265 M N 2.144 121.524 119.600 -0.367 0.000 2.245 265 M HA 0.175 4.649 4.480 -0.010 0.000 0.330 265 M C 0.709 176.983 176.300 -0.043 0.000 1.098 265 M CA 0.785 56.023 55.300 -0.104 0.000 1.172 265 M CB 1.114 33.620 32.600 -0.156 0.000 1.467 265 M HN 0.805 nan 8.290 nan 0.000 0.454 266 S N 1.004 116.705 115.700 0.001 0.000 3.270 266 S HA -0.104 4.360 4.470 -0.010 0.000 0.293 266 S C 0.202 174.826 174.600 0.041 0.000 1.278 266 S CA 0.681 58.884 58.200 0.006 0.000 1.038 266 S CB -0.940 62.256 63.200 -0.007 0.000 1.218 266 S HN 0.751 nan 8.310 nan 0.000 0.659 267 M N 1.766 121.398 119.600 0.053 0.000 2.327 267 M HA 0.180 4.654 4.480 -0.010 0.000 0.353 267 M C 0.917 177.298 176.300 0.135 0.000 1.539 267 M CA 0.917 56.264 55.300 0.077 0.000 1.039 267 M CB -0.493 32.160 32.600 0.088 0.000 1.967 267 M HN 0.659 nan 8.290 nan 0.000 0.459 268 V N 3.461 123.467 119.914 0.155 0.000 3.592 268 V HA -0.231 3.883 4.120 -0.010 0.000 0.448 268 V C 1.110 177.399 176.094 0.325 0.000 0.679 268 V CA 0.882 63.335 62.300 0.255 0.000 1.920 268 V CB -1.510 30.530 31.823 0.362 0.000 2.362 268 V HN 1.037 nan 8.190 nan 0.000 0.492 269 Q N 2.505 122.452 119.800 0.246 0.000 2.083 269 Q HA -0.061 4.273 4.340 -0.010 0.000 0.198 269 Q C 1.153 177.381 176.000 0.381 0.000 0.969 269 Q CA 1.741 57.702 55.803 0.264 0.000 0.838 269 Q CB 0.383 29.217 28.738 0.160 0.000 0.900 269 Q HN 1.089 nan 8.270 nan 0.000 0.436 270 T N -3.131 111.539 114.554 0.193 0.000 2.940 270 T HA 0.215 4.559 4.350 -0.010 0.000 0.288 270 T C 0.528 174.855 174.700 -0.620 0.000 1.033 270 T CA -0.610 61.453 62.100 -0.061 0.000 1.033 270 T CB 1.733 70.592 68.868 -0.014 0.000 1.079 270 T HN 0.285 nan 8.240 nan 0.000 0.496 271 E N 0.426 120.085 120.200 -0.902 0.000 2.118 271 E HA -0.239 4.106 4.350 -0.010 0.000 0.195 271 E C 1.781 178.139 176.600 -0.403 0.000 0.992 271 E CA 1.548 57.369 56.400 -0.965 0.000 0.804 271 E CB -0.006 29.409 29.700 -0.475 0.000 0.741 271 E HN 0.884 nan 8.360 nan 0.000 0.458 272 E N 0.195 120.253 120.200 -0.236 0.000 2.077 272 E HA -0.265 4.079 4.350 -0.010 0.000 0.193 272 E C 2.100 178.684 176.600 -0.026 0.000 0.989 272 E CA 1.453 57.781 56.400 -0.119 0.000 0.800 272 E CB 0.018 29.679 29.700 -0.066 0.000 0.746 272 E HN 0.371 nan 8.360 nan 0.000 0.452 273 Q N -0.845 118.971 119.800 0.027 0.000 2.167 273 Q HA -0.189 4.145 4.340 -0.010 0.000 0.202 273 Q C 1.947 178.095 176.000 0.246 0.000 0.970 273 Q CA 1.361 57.282 55.803 0.197 0.000 0.855 273 Q CB -0.239 28.643 28.738 0.240 0.000 0.911 273 Q HN 0.397 nan 8.270 nan 0.000 0.438 274 Y N 1.188 121.463 120.300 -0.042 0.000 2.181 274 Y HA -0.185 4.370 4.550 0.007 0.000 0.288 274 Y C 1.797 177.738 175.900 0.069 0.000 1.146 274 Y CA 1.213 59.339 58.100 0.042 0.000 1.164 274 Y CB -0.082 38.315 38.460 -0.106 0.000 0.982 274 Y HN 0.013 nan 8.280 nan 0.000 0.515 275 I N -1.255 119.180 120.570 -0.224 0.000 2.315 275 I HA -0.267 3.897 4.170 -0.010 0.000 0.248 275 I C 2.148 178.183 176.117 -0.136 0.000 1.117 275 I CA 1.130 62.092 61.300 -0.564 0.000 1.404 275 I CB -0.513 37.035 38.000 -0.752 0.000 1.071 275 I HN 0.199 nan 8.210 nan 0.000 0.419 276 F N 1.920 121.793 119.950 -0.129 0.000 2.161 276 F HA -0.217 4.303 4.527 -0.012 0.000 0.300 276 F C 2.227 178.020 175.800 -0.012 0.000 1.089 276 F CA 1.529 59.494 58.000 -0.059 0.000 1.282 276 F CB -0.276 38.698 39.000 -0.043 0.000 1.010 276 F HN -0.078 nan 8.300 nan 0.000 0.485 277 I N -0.454 120.102 120.570 -0.023 0.000 2.208 277 I HA -0.358 3.806 4.170 -0.010 0.000 0.245 277 I C 2.288 178.311 176.117 -0.156 0.000 1.097 277 I CA 1.673 62.888 61.300 -0.142 0.000 1.363 277 I CB -0.709 37.251 38.000 -0.067 0.000 1.051 277 I HN 0.151 nan 8.210 nan 0.000 0.413 278 H N 0.479 119.504 119.070 -0.074 0.000 2.353 278 H HA -0.156 4.393 4.556 -0.012 0.000 0.300 278 H C 2.301 177.733 175.328 0.173 0.000 1.090 278 H CA 1.319 57.476 56.048 0.182 0.000 1.327 278 H CB -0.199 29.699 29.762 0.227 0.000 1.383 278 H HN 0.367 nan 8.280 nan 0.000 0.508 279 Q N -0.558 119.301 119.800 0.099 0.000 2.084 279 Q HA -0.155 4.179 4.340 -0.010 0.000 0.202 279 Q C 2.453 178.403 176.000 -0.083 0.000 0.978 279 Q CA 1.515 57.329 55.803 0.019 0.000 0.844 279 Q CB -0.233 28.472 28.738 -0.055 0.000 0.898 279 Q HN 0.463 nan 8.270 nan 0.000 0.426 280 C N -0.137 118.981 119.300 -0.303 0.000 2.429 280 C HA -0.091 4.363 4.460 -0.010 0.000 0.277 280 C C 2.720 177.615 174.990 -0.159 0.000 1.262 280 C CA 0.399 59.222 59.018 -0.324 0.000 1.733 280 C CB -0.764 26.672 27.740 -0.507 0.000 2.010 280 C HN 0.350 nan 8.230 nan 0.000 0.483 281 V N 0.463 120.296 119.914 -0.136 0.000 2.332 281 V HA -0.309 3.806 4.120 -0.010 0.000 0.248 281 V C 2.487 178.541 176.094 -0.066 0.000 1.055 281 V CA 2.268 64.453 62.300 -0.193 0.000 1.038 281 V CB -0.857 30.705 31.823 -0.435 0.000 0.651 281 V HN 0.632 nan 8.190 nan 0.000 0.450 282 Q N -0.434 119.455 119.800 0.149 0.000 2.096 282 Q HA -0.219 4.115 4.340 -0.010 0.000 0.204 282 Q C 2.219 178.334 176.000 0.191 0.000 0.982 282 Q CA 1.941 57.924 55.803 0.300 0.000 0.850 282 Q CB -0.161 28.788 28.738 0.350 0.000 0.901 282 Q HN 0.627 nan 8.270 nan 0.000 0.422 283 L N -0.390 120.879 121.223 0.076 0.000 2.056 283 L HA -0.188 4.146 4.340 -0.010 0.000 0.207 283 L C 2.589 179.468 176.870 0.014 0.000 1.078 283 L CA 1.021 55.877 54.840 0.027 0.000 0.749 283 L CB -0.398 41.648 42.059 -0.022 0.000 0.901 283 L HN 0.376 nan 8.230 nan 0.000 0.433 284 M N -1.291 118.309 119.600 -0.000 0.000 2.159 284 M HA -0.276 4.198 4.480 -0.010 0.000 0.263 284 M C 2.263 178.606 176.300 0.072 0.000 1.063 284 M CA 1.980 57.275 55.300 -0.008 0.000 1.110 284 M CB -0.511 32.054 32.600 -0.058 0.000 1.374 284 M HN 0.485 nan 8.290 nan 0.000 0.411 285 W N 1.358 122.591 121.300 -0.113 0.000 2.355 285 W HA -0.230 4.425 4.660 -0.008 0.000 0.309 285 W C 1.962 178.451 176.519 -0.049 0.000 1.206 285 W CA 1.185 58.476 57.345 -0.090 0.000 1.284 285 W CB -0.186 29.225 29.460 -0.080 0.000 1.145 285 W HN 0.161 nan 8.180 nan 0.000 0.502 286 M N 0.893 120.398 119.600 -0.157 0.000 2.159 286 M HA -0.221 4.253 4.480 -0.010 0.000 0.263 286 M C 2.061 178.216 176.300 -0.241 0.000 1.063 286 M CA 1.809 56.927 55.300 -0.303 0.000 1.110 286 M CB -0.554 31.968 32.600 -0.129 0.000 1.374 286 M HN -0.090 nan 8.290 nan 0.000 0.411 287 K N 0.269 120.585 120.400 -0.140 0.000 2.057 287 K HA -0.176 4.138 4.320 -0.010 0.000 0.207 287 K C 2.048 178.562 176.600 -0.144 0.000 1.049 287 K CA 1.170 57.386 56.287 -0.120 0.000 0.931 287 K CB -0.225 32.224 32.500 -0.085 0.000 0.714 287 K HN 0.265 nan 8.250 nan 0.000 0.440 288 K N 1.737 122.048 120.400 -0.149 0.000 2.147 288 K HA -0.139 4.175 4.320 -0.010 0.000 0.205 288 K C 1.554 178.008 176.600 -0.243 0.000 1.049 288 K CA 1.348 57.551 56.287 -0.141 0.000 0.936 288 K CB 0.133 32.615 32.500 -0.031 0.000 0.722 288 K HN 0.010 nan 8.250 nan 0.000 0.446 289 K N 0.664 120.808 120.400 -0.428 0.000 2.442 289 K HA -0.090 4.224 4.320 -0.010 0.000 0.198 289 K C 0.306 176.753 176.600 -0.255 0.000 1.042 289 K CA 0.850 56.864 56.287 -0.455 0.000 0.958 289 K CB 0.108 32.217 32.500 -0.652 0.000 0.766 289 K HN 0.265 nan 8.250 nan 0.000 0.474 290 E N 0.952 121.034 120.200 -0.197 0.000 2.422 290 E HA 0.120 4.464 4.350 -0.010 0.000 0.267 290 E C 0.195 176.732 176.600 -0.106 0.000 1.466 290 E CA -0.551 55.769 56.400 -0.133 0.000 1.767 290 E CB 0.412 30.045 29.700 -0.112 0.000 1.471 290 E HN 0.293 nan 8.360 nan 0.000 0.446 291 G N 0.000 108.735 108.800 -0.108 0.000 5.446 291 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 291 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 291 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925