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 2rkc_1_A DATA FIRST_RESID 189 DATA SEQUENCE SGPTTIRGQF SNMSLSLLDL YLGRGYNVSS IVTMTSQGMY GGTYLVEKPI DATA SEQUENCE XXXXXXXXXQ LSMYRVFEVG VIRNPGLGAP VFHMTNYLEQ PVSNDLSNcM DATA SEQUENCE VALGELKLAA LcHGEDSITI PYQXXXXGVS FQLVKLGVWK SPTDMQSWVP DATA SEQUENCE LSTDDPVIDR LYLSSHRGVI ADNQAKWAVP TTRTDDKLRM ETcFQQAcKG DATA SEQUENCE KIQALcENPE WAPLKDNRIP SYGVLSVDLS XTVELKIKIA SGFGPLITHG DATA SEQUENCE SGMDLYKSNH NNVYWLTIPP MKNLALGVIN TLEWIPRFKV SPYLFTVPIK DATA SEQUENCE EAGEDcHAPT YLXXXXDGDV KLSSNLVILP GQDLQYVLAT YDTSRVEXAV DATA SEQUENCE VYYVYSPSRS FSYFYPFRLP IKGVPIELQV EcFTWDQKLW cRHFCVLADS DATA SEQUENCE ESGGHITHSG MVGMGVSC 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 189 S HA 0.000 nan 4.470 nan 0.000 0.327 189 S C 0.000 174.587 174.600 -0.021 0.000 1.055 189 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 189 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 190 G N 0.745 109.531 108.800 -0.023 0.000 4.315 190 G HA2 0.246 4.206 3.960 0.000 0.000 0.190 190 G HA3 0.246 4.206 3.960 0.000 0.000 0.190 190 G C -2.576 172.310 174.900 -0.025 0.000 1.222 190 G CA -0.058 45.029 45.100 -0.021 0.000 1.019 190 G HN 0.622 nan 8.290 nan 0.000 0.362 191 P HA 0.354 nan 4.420 nan 0.000 0.274 191 P C -0.267 177.012 177.300 -0.036 0.000 1.504 191 P CA 0.379 63.464 63.100 -0.026 0.000 1.011 191 P CB 0.734 32.421 31.700 -0.021 0.000 1.366 192 T N -0.186 114.340 114.554 -0.047 0.000 2.910 192 T HA 0.693 5.043 4.350 0.000 0.000 0.279 192 T C -0.229 174.425 174.700 -0.078 0.000 0.989 192 T CA -0.637 61.423 62.100 -0.066 0.000 0.968 192 T CB 1.855 70.672 68.868 -0.084 0.000 1.135 192 T HN 0.374 nan 8.240 nan 0.000 0.562 193 T N -0.082 114.410 114.554 -0.103 0.000 2.885 193 T HA 0.491 4.841 4.350 0.000 0.000 0.322 193 T C -1.591 173.008 174.700 -0.169 0.000 1.387 193 T CA -0.884 61.150 62.100 -0.110 0.000 1.041 193 T CB 1.009 69.842 68.868 -0.058 0.000 1.287 193 T HN 0.590 nan 8.240 nan 0.000 0.491 194 I N 3.720 124.172 120.570 -0.198 0.000 2.352 194 I HA 0.460 4.630 4.170 0.000 0.000 0.290 194 I C 0.653 176.704 176.117 -0.109 0.000 1.036 194 I CA -0.292 60.839 61.300 -0.282 0.000 1.336 194 I CB 0.943 38.679 38.000 -0.440 0.000 1.407 194 I HN 0.615 nan 8.210 nan 0.000 0.497 195 R N 3.374 123.751 120.500 -0.206 0.000 2.664 195 R HA 0.714 5.054 4.340 0.000 0.000 0.286 195 R C -0.172 175.884 176.300 -0.406 0.000 0.967 195 R CA -0.577 55.442 56.100 -0.135 0.000 0.933 195 R CB 1.917 32.155 30.300 -0.104 0.000 1.146 195 R HN 0.815 nan 8.270 nan 0.000 0.468 196 G N 1.929 110.514 108.800 -0.358 0.000 2.416 196 G HA2 0.222 4.182 3.960 0.000 0.000 0.324 196 G HA3 0.222 4.182 3.960 0.000 0.000 0.324 196 G C -1.370 173.078 174.900 -0.754 0.000 1.194 196 G CA -0.378 44.258 45.100 -0.774 0.000 0.922 196 G HN 0.508 nan 8.290 nan 0.000 0.467 197 Q N 1.491 120.753 119.800 -0.897 0.000 2.271 197 Q HA 0.545 4.886 4.340 0.000 0.000 0.258 197 Q C -1.233 174.243 176.000 -0.873 0.000 0.936 197 Q CA -0.570 54.844 55.803 -0.649 0.000 0.909 197 Q CB 1.098 29.590 28.738 -0.409 0.000 1.253 197 Q HN 0.411 nan 8.270 nan 0.000 0.440 198 F N 0.987 120.784 119.950 -0.255 0.000 2.458 198 F HA 0.565 5.092 4.527 0.001 0.000 0.330 198 F C 0.305 176.051 175.800 -0.090 0.000 1.082 198 F CA -0.538 57.279 58.000 -0.306 0.000 0.995 198 F CB 2.292 40.800 39.000 -0.820 0.000 1.170 198 F HN 0.378 nan 8.300 nan 0.000 0.478 199 S N 1.117 116.903 115.700 0.142 0.000 2.535 199 S HA 0.340 4.811 4.470 0.000 0.000 0.272 199 S C -0.522 174.085 174.600 0.011 0.000 1.149 199 S CA -0.800 57.453 58.200 0.088 0.000 0.888 199 S CB 0.933 64.188 63.200 0.091 0.000 1.110 199 S HN 0.748 nan 8.310 nan 0.000 0.463 200 N N 3.461 122.149 118.700 -0.020 0.000 2.159 200 N HA 0.168 4.909 4.740 0.000 0.000 0.217 200 N C -0.147 175.309 175.510 -0.090 0.000 1.223 200 N CA -0.229 52.784 53.050 -0.061 0.000 0.896 200 N CB -0.185 38.292 38.487 -0.017 0.000 1.064 200 N HN 0.555 nan 8.380 nan 0.000 0.518 201 M N 1.152 120.701 119.600 -0.086 0.000 2.248 201 M HA 0.115 4.595 4.480 0.000 0.000 0.345 201 M C 0.110 176.332 176.300 -0.130 0.000 1.243 201 M CA 0.543 55.789 55.300 -0.091 0.000 1.090 201 M CB 0.501 33.050 32.600 -0.084 0.000 1.683 201 M HN 0.195 nan 8.290 nan 0.000 0.450 202 S N 2.836 118.473 115.700 -0.104 0.000 2.552 202 S HA 0.549 5.019 4.470 0.000 0.000 0.272 202 S C -0.859 173.709 174.600 -0.053 0.000 1.150 202 S CA -0.835 57.302 58.200 -0.106 0.000 0.849 202 S CB 1.151 64.252 63.200 -0.166 0.000 1.113 202 S HN 0.776 nan 8.310 nan 0.000 0.458 203 L N 2.531 123.753 121.223 -0.002 0.000 3.288 203 L HA 0.414 4.754 4.340 0.000 0.000 0.293 203 L C 0.245 177.173 176.870 0.096 0.000 1.294 203 L CA -0.159 54.713 54.840 0.053 0.000 1.006 203 L CB 0.924 43.042 42.059 0.098 0.000 1.407 203 L HN 0.560 nan 8.230 nan 0.000 0.592 204 S N -0.292 115.425 115.700 0.028 0.000 2.475 204 S HA 0.310 4.781 4.470 0.000 0.000 0.298 204 S C 0.647 175.225 174.600 -0.036 0.000 1.119 204 S CA -0.603 57.631 58.200 0.056 0.000 1.085 204 S CB 1.881 65.093 63.200 0.021 0.000 1.028 204 S HN 0.262 nan 8.310 nan 0.000 0.489 205 L N 5.710 126.898 121.223 -0.059 0.000 2.027 205 L HA 0.088 4.428 4.340 0.000 0.000 0.206 205 L C 2.056 178.826 176.870 -0.167 0.000 1.074 205 L CA 1.928 56.636 54.840 -0.220 0.000 0.745 205 L CB -1.056 40.824 42.059 -0.299 0.000 0.898 205 L HN 0.828 nan 8.230 nan 0.000 0.433 206 L N -0.261 120.981 121.223 0.032 0.000 2.043 206 L HA -0.244 4.096 4.340 0.000 0.000 0.212 206 L C 2.018 178.851 176.870 -0.062 0.000 1.075 206 L CA 2.073 56.853 54.840 -0.099 0.000 0.752 206 L CB -1.159 40.735 42.059 -0.275 0.000 0.891 206 L HN 0.347 nan 8.230 nan 0.000 0.432 207 D N -0.686 119.680 120.400 -0.058 0.000 2.178 207 D HA -0.164 4.476 4.640 0.000 0.000 0.202 207 D C 2.185 178.445 176.300 -0.067 0.000 0.974 207 D CA 1.328 55.281 54.000 -0.077 0.000 0.841 207 D CB -0.053 40.665 40.800 -0.136 0.000 0.953 207 D HN 0.346 nan 8.370 nan 0.000 0.478 208 L N -0.048 121.108 121.223 -0.112 0.000 1.988 208 L HA -0.150 4.190 4.340 0.000 0.000 0.207 208 L C 2.204 179.039 176.870 -0.058 0.000 1.071 208 L CA 1.530 56.290 54.840 -0.134 0.000 0.744 208 L CB -0.926 40.978 42.059 -0.259 0.000 0.893 208 L HN 0.078 nan 8.230 nan 0.000 0.433 209 Y N -0.798 119.451 120.300 -0.084 0.000 2.102 209 Y HA -0.364 4.187 4.550 0.001 0.000 0.280 209 Y C 2.433 178.371 175.900 0.064 0.000 1.178 209 Y CA 1.500 59.554 58.100 -0.076 0.000 1.146 209 Y CB -0.299 38.135 38.460 -0.044 0.000 0.968 209 Y HN 0.208 nan 8.280 nan 0.000 0.504 210 L N -1.091 120.248 121.223 0.194 0.000 1.988 210 L HA -0.172 4.169 4.340 0.000 0.000 0.207 210 L C 2.775 179.716 176.870 0.118 0.000 1.071 210 L CA 1.313 56.236 54.840 0.139 0.000 0.744 210 L CB -1.186 40.917 42.059 0.073 0.000 0.893 210 L HN 0.292 nan 8.230 nan 0.000 0.433 211 G N -0.556 108.284 108.800 0.066 0.000 2.462 211 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 211 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 211 G C 1.657 176.614 174.900 0.095 0.000 1.121 211 G CA 0.511 45.645 45.100 0.056 0.000 0.758 211 G HN 0.172 nan 8.290 nan 0.000 0.559 212 R N -0.151 120.436 120.500 0.145 0.000 2.320 212 R HA 0.288 4.629 4.340 0.000 0.000 0.211 212 R C 1.752 178.215 176.300 0.270 0.000 0.931 212 R CA 0.758 56.983 56.100 0.208 0.000 1.071 212 R CB -0.234 30.214 30.300 0.248 0.000 1.025 212 R HN 0.327 nan 8.270 nan 0.000 0.495 213 G N -1.073 107.857 108.800 0.217 0.000 2.162 213 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 213 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 213 G C -0.089 174.903 174.900 0.152 0.000 0.976 213 G CA 0.240 45.434 45.100 0.156 0.000 0.655 213 G HN 0.374 nan 8.290 nan 0.000 0.533 214 Y N 0.050 120.405 120.300 0.092 0.000 2.426 214 Y HA 0.315 4.865 4.550 0.001 0.000 0.344 214 Y C 1.120 177.045 175.900 0.042 0.000 1.256 214 Y CA 0.414 58.557 58.100 0.071 0.000 1.451 214 Y CB 0.492 39.010 38.460 0.097 0.000 1.342 214 Y HN 0.175 nan 8.280 nan 0.000 0.600 215 N N 1.980 120.750 118.700 0.117 0.000 2.521 215 N HA 0.266 5.007 4.740 0.000 0.000 0.236 215 N C -1.476 174.083 175.510 0.083 0.000 1.067 215 N CA -0.411 52.685 53.050 0.078 0.000 0.939 215 N CB 0.231 38.736 38.487 0.029 0.000 1.201 215 N HN 0.418 nan 8.380 nan 0.000 0.511 216 V N 1.667 121.633 119.914 0.088 0.000 2.630 216 V HA 0.925 5.045 4.120 0.000 0.000 0.305 216 V C -0.037 176.105 176.094 0.081 0.000 1.046 216 V CA -0.578 61.770 62.300 0.081 0.000 0.934 216 V CB 1.242 33.085 31.823 0.033 0.000 1.003 216 V HN 0.647 nan 8.190 nan 0.000 0.451 217 S N 1.675 117.429 115.700 0.090 0.000 2.638 217 S HA 0.689 5.159 4.470 0.000 0.000 0.274 217 S C -0.015 174.629 174.600 0.073 0.000 1.157 217 S CA -0.157 58.092 58.200 0.081 0.000 0.826 217 S CB 1.258 64.507 63.200 0.081 0.000 1.139 217 S HN 2.100 nan 8.310 nan 0.000 0.474 218 S N -0.150 115.583 115.700 0.056 0.000 3.614 218 S HA -0.137 4.333 4.470 0.000 0.000 0.360 218 S C 0.111 174.729 174.600 0.030 0.000 1.023 218 S CA 0.512 58.734 58.200 0.038 0.000 1.114 218 S CB -2.008 61.212 63.200 0.034 0.000 0.907 218 S HN 0.663 nan 8.310 nan 0.000 0.470 219 I N 1.198 121.766 120.570 -0.004 0.000 2.556 219 I HA 0.222 4.392 4.170 0.000 0.000 0.284 219 I C 0.433 176.503 176.117 -0.079 0.000 1.114 219 I CA -0.024 61.237 61.300 -0.066 0.000 1.418 219 I CB 0.836 38.670 38.000 -0.276 0.000 1.394 219 I HN 0.048 nan 8.210 nan 0.000 0.552 220 V N 5.206 125.098 119.914 -0.036 0.000 2.445 220 V HA 0.326 4.446 4.120 0.000 0.000 0.283 220 V C -0.181 175.924 176.094 0.018 0.000 1.014 220 V CA -0.383 61.913 62.300 -0.008 0.000 0.852 220 V CB 1.457 33.298 31.823 0.029 0.000 1.021 220 V HN 0.824 nan 8.190 nan 0.000 0.435 221 T N 6.046 120.592 114.554 -0.013 0.000 2.906 221 T HA 0.931 5.281 4.350 0.000 0.000 0.295 221 T C -0.704 174.078 174.700 0.137 0.000 1.075 221 T CA -0.416 61.720 62.100 0.059 0.000 1.005 221 T CB 1.746 70.601 68.868 -0.022 0.000 1.136 221 T HN 0.788 nan 8.240 nan 0.000 0.498 222 M N 0.869 120.582 119.600 0.188 0.000 2.880 222 M HA 0.703 5.183 4.480 0.000 0.000 0.269 222 M C -1.254 175.168 176.300 0.204 0.000 1.248 222 M CA -0.974 54.451 55.300 0.209 0.000 0.821 222 M CB 1.829 34.520 32.600 0.152 0.000 1.650 222 M HN 0.601 nan 8.290 nan 0.000 0.479 223 T N -1.315 113.360 114.554 0.202 0.000 2.906 223 T HA 0.834 5.184 4.350 0.000 0.000 0.295 223 T C -0.850 173.917 174.700 0.112 0.000 1.061 223 T CA -0.560 61.605 62.100 0.109 0.000 1.000 223 T CB 1.839 70.758 68.868 0.086 0.000 1.103 223 T HN 1.076 nan 8.240 nan 0.000 0.486 224 S N 1.730 117.450 115.700 0.033 0.000 2.542 224 S HA 0.490 4.961 4.470 0.000 0.000 0.276 224 S C -0.651 173.953 174.600 0.006 0.000 1.148 224 S CA -0.403 57.830 58.200 0.055 0.000 0.886 224 S CB 0.909 64.128 63.200 0.032 0.000 1.109 224 S HN 1.131 nan 8.310 nan 0.000 0.458 225 Q N 1.707 121.531 119.800 0.040 0.000 1.548 225 Q HA -0.216 4.124 4.340 0.000 0.000 0.362 225 Q C 0.884 176.885 176.000 0.002 0.000 0.909 225 Q CA 1.752 57.570 55.803 0.024 0.000 0.779 225 Q CB -1.930 26.805 28.738 -0.005 0.000 3.939 225 Q HN 1.484 nan 8.270 nan 0.000 0.634 226 G N 1.093 109.873 108.800 -0.033 0.000 3.805 226 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 226 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 226 G C 0.522 175.322 174.900 -0.167 0.000 1.077 226 G CA 0.449 45.506 45.100 -0.071 0.000 0.852 226 G HN 0.318 nan 8.290 nan 0.000 0.531 227 M N -0.903 118.585 119.600 -0.187 0.000 2.755 227 M HA 0.843 5.324 4.480 0.000 0.000 0.298 227 M C -0.958 175.212 176.300 -0.216 0.000 1.251 227 M CA -1.451 53.710 55.300 -0.232 0.000 0.817 227 M CB 1.823 34.273 32.600 -0.250 0.000 1.760 227 M HN 0.046 nan 8.290 nan 0.000 0.473 228 Y N -1.494 118.582 120.300 -0.374 0.000 2.609 228 Y HA 0.986 5.536 4.550 0.000 0.000 0.342 228 Y C -0.859 174.960 175.900 -0.134 0.000 1.058 228 Y CA -0.736 57.196 58.100 -0.280 0.000 1.055 228 Y CB 1.703 39.891 38.460 -0.453 0.000 1.292 228 Y HN 1.098 nan 8.280 nan 0.000 0.476 229 G N -0.524 108.203 108.800 -0.122 0.000 2.519 229 G HA2 0.629 4.589 3.960 0.000 0.000 0.292 229 G HA3 0.629 4.589 3.960 0.000 0.000 0.292 229 G C -1.047 173.889 174.900 0.060 0.000 1.507 229 G CA -0.145 44.852 45.100 -0.171 0.000 0.806 229 G HN 1.757 nan 8.290 nan 0.000 0.523 230 G N -1.729 107.128 108.800 0.095 0.000 2.325 230 G HA2 0.728 4.689 3.960 0.000 0.000 0.295 230 G HA3 0.728 4.689 3.960 0.000 0.000 0.295 230 G C -1.233 173.758 174.900 0.152 0.000 1.274 230 G CA 0.696 45.881 45.100 0.143 0.000 0.857 230 G HN 1.458 nan 8.290 nan 0.000 0.499 231 T N -0.875 113.748 114.554 0.115 0.000 2.896 231 T HA 0.820 5.170 4.350 0.000 0.000 0.297 231 T C -1.554 173.168 174.700 0.037 0.000 1.108 231 T CA -0.268 61.787 62.100 -0.075 0.000 1.004 231 T CB 1.423 70.190 68.868 -0.168 0.000 1.159 231 T HN 1.598 nan 8.240 nan 0.000 0.499 232 Y N 0.923 121.109 120.300 -0.190 0.000 2.713 232 Y HA 0.787 5.338 4.550 0.000 0.000 0.335 232 Y C -2.263 173.560 175.900 -0.128 0.000 1.222 232 Y CA -1.594 56.430 58.100 -0.125 0.000 1.061 232 Y CB 0.437 38.853 38.460 -0.073 0.000 1.314 232 Y HN 0.483 nan 8.280 nan 0.000 0.453 233 L N 2.294 123.582 121.223 0.109 0.000 2.307 233 L HA 0.770 5.111 4.340 0.000 0.000 0.284 233 L C -0.779 176.163 176.870 0.119 0.000 1.023 233 L CA -0.888 53.974 54.840 0.038 0.000 0.810 233 L CB 1.580 43.653 42.059 0.023 0.000 1.231 233 L HN 0.709 nan 8.230 nan 0.000 0.423 234 V N 4.273 124.225 119.914 0.062 0.000 2.709 234 V HA 0.494 4.614 4.120 0.000 0.000 0.308 234 V C -0.631 175.497 176.094 0.056 0.000 1.062 234 V CA -0.533 61.766 62.300 -0.001 0.000 0.901 234 V CB 2.059 33.708 31.823 -0.291 0.000 1.003 234 V HN 0.886 nan 8.190 nan 0.000 0.425 235 E N 5.726 125.967 120.200 0.068 0.000 2.156 235 E HA 0.490 4.841 4.350 0.000 0.000 0.279 235 E C -1.001 175.706 176.600 0.177 0.000 0.965 235 E CA -0.661 55.802 56.400 0.105 0.000 0.789 235 E CB 1.202 30.931 29.700 0.049 0.000 1.098 235 E HN 0.664 nan 8.360 nan 0.000 0.397 236 K N 5.050 125.587 120.400 0.228 0.000 2.203 236 K HA 0.454 4.774 4.320 0.000 0.000 0.251 236 K C -2.370 174.334 176.600 0.173 0.000 0.944 236 K CA -2.073 54.383 56.287 0.283 0.000 0.829 236 K CB 1.837 34.514 32.500 0.297 0.000 1.125 236 K HN 0.454 nan 8.250 nan 0.000 0.430 237 P HA 0.103 nan 4.420 nan 0.000 0.274 237 P C 0.112 177.465 177.300 0.087 0.000 1.237 237 P CA -0.309 62.829 63.100 0.064 0.000 0.793 237 P CB 0.417 32.126 31.700 0.015 0.000 0.977 249 L N 0.735 121.963 121.223 0.007 0.000 2.334 249 L HA 0.760 5.100 4.340 0.000 0.000 0.272 249 L C -0.160 176.715 176.870 0.008 0.000 1.020 249 L CA -0.746 54.105 54.840 0.018 0.000 0.812 249 L CB 2.057 44.120 42.059 0.005 0.000 1.264 249 L HN 0.654 nan 8.230 nan 0.000 0.439 250 S N 1.887 117.608 115.700 0.034 0.000 2.500 250 S HA 0.624 5.094 4.470 0.000 0.000 0.301 250 S C -0.651 173.900 174.600 -0.082 0.000 1.092 250 S CA -0.576 57.596 58.200 -0.046 0.000 1.030 250 S CB 1.860 65.058 63.200 -0.003 0.000 1.031 250 S HN 0.421 nan 8.310 nan 0.000 0.483 251 M N 3.126 122.586 119.600 -0.233 0.000 2.318 251 M HA 0.567 5.047 4.480 0.000 0.000 0.347 251 M C -1.927 174.123 176.300 -0.418 0.000 1.175 251 M CA -0.168 55.021 55.300 -0.185 0.000 1.075 251 M CB 0.386 32.910 32.600 -0.127 0.000 1.614 251 M HN 0.644 nan 8.290 nan 0.000 0.456 252 Y N 1.777 122.052 120.300 -0.043 0.000 2.492 252 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 252 Y C -0.734 175.091 175.900 -0.125 0.000 0.997 252 Y CA -0.924 57.139 58.100 -0.062 0.000 1.025 252 Y CB 1.651 40.082 38.460 -0.049 0.000 1.263 252 Y HN 0.589 nan 8.280 nan 0.000 0.454 253 R N 1.453 121.951 120.500 -0.004 0.000 2.393 253 R HA 0.824 5.165 4.340 0.000 0.000 0.310 253 R C -2.188 173.874 176.300 -0.396 0.000 0.968 253 R CA -0.546 55.412 56.100 -0.237 0.000 0.867 253 R CB 1.057 31.220 30.300 -0.229 0.000 1.124 253 R HN 0.481 nan 8.270 nan 0.000 0.450 254 V N 5.295 124.782 119.914 -0.712 0.000 2.604 254 V HA 0.548 4.668 4.120 0.000 0.000 0.305 254 V C -1.034 174.504 176.094 -0.926 0.000 1.043 254 V CA -0.646 61.217 62.300 -0.728 0.000 0.888 254 V CB 1.638 32.962 31.823 -0.833 0.000 0.995 254 V HN 0.622 nan 8.190 nan 0.000 0.429 255 F N 2.401 122.263 119.950 -0.147 0.000 2.403 255 F HA 0.583 5.110 4.527 0.001 0.000 0.355 255 F C 0.209 176.008 175.800 -0.001 0.000 1.119 255 F CA -0.424 57.530 58.000 -0.077 0.000 1.007 255 F CB 1.485 40.445 39.000 -0.066 0.000 1.194 255 F HN 0.484 nan 8.300 nan 0.000 0.443 256 E N 2.702 122.986 120.200 0.140 0.000 2.222 256 E HA 0.719 5.069 4.350 0.000 0.000 0.267 256 E C -1.844 174.694 176.600 -0.103 0.000 0.884 256 E CA -0.783 55.677 56.400 0.100 0.000 0.764 256 E CB 2.720 32.550 29.700 0.217 0.000 1.169 256 E HN 0.491 nan 8.360 nan 0.000 0.413 257 V N 3.115 122.876 119.914 -0.255 0.000 2.971 257 V HA 0.932 5.052 4.120 0.000 0.000 0.309 257 V C -0.516 175.177 176.094 -0.669 0.000 1.130 257 V CA 0.307 62.298 62.300 -0.516 0.000 0.964 257 V CB 1.820 33.450 31.823 -0.321 0.000 1.029 257 V HN 0.824 nan 8.190 nan 0.000 0.427 258 G N 3.458 111.674 108.800 -0.974 0.000 2.634 258 G HA2 0.618 4.578 3.960 0.000 0.000 0.309 258 G HA3 0.618 4.578 3.960 0.000 0.000 0.309 258 G C -1.876 172.793 174.900 -0.385 0.000 1.299 258 G CA -0.212 44.526 45.100 -0.602 0.000 0.798 258 G HN 0.929 nan 8.290 nan 0.000 0.490 259 V N 0.607 120.432 119.914 -0.148 0.000 2.628 259 V HA 0.464 4.585 4.120 0.000 0.000 0.306 259 V C -0.141 175.915 176.094 -0.063 0.000 1.045 259 V CA -0.636 61.598 62.300 -0.110 0.000 0.905 259 V CB 1.808 33.593 31.823 -0.062 0.000 0.997 259 V HN 0.575 nan 8.190 nan 0.000 0.436 260 I N 4.851 125.298 120.570 -0.205 0.000 2.269 260 I HA 0.370 4.541 4.170 0.000 0.000 0.293 260 I C 0.575 176.648 176.117 -0.074 0.000 1.106 260 I CA -0.119 60.980 61.300 -0.335 0.000 1.248 260 I CB 0.085 37.710 38.000 -0.626 0.000 1.444 260 I HN 0.521 nan 8.210 nan 0.000 0.497 261 R N 3.776 124.276 120.500 -0.001 0.000 2.549 261 R HA 0.305 4.646 4.340 0.000 0.000 0.267 261 R C 0.114 176.501 176.300 0.145 0.000 1.045 261 R CA -0.772 55.384 56.100 0.095 0.000 1.115 261 R CB 0.877 31.233 30.300 0.094 0.000 1.121 261 R HN 0.385 nan 8.270 nan 0.000 0.543 262 N N 1.884 120.718 118.700 0.223 0.000 2.918 262 N HA 0.169 4.909 4.740 0.000 0.000 0.270 262 N C -2.066 173.542 175.510 0.163 0.000 1.536 262 N CA -1.719 51.522 53.050 0.319 0.000 0.877 262 N CB 0.758 39.481 38.487 0.394 0.000 1.190 262 N HN 0.394 nan 8.380 nan 0.000 0.492 263 P HA 0.224 nan 4.420 nan 0.000 0.258 263 P C 0.590 177.923 177.300 0.056 0.000 1.403 263 P CA 0.198 63.328 63.100 0.051 0.000 0.826 263 P CB -0.273 31.432 31.700 0.008 0.000 1.414 264 G N 0.599 109.455 108.800 0.092 0.000 2.162 264 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 264 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 264 G C 0.652 175.601 174.900 0.081 0.000 0.976 264 G CA 0.169 45.317 45.100 0.080 0.000 0.655 264 G HN 0.413 nan 8.290 nan 0.000 0.533 265 L N 0.318 121.588 121.223 0.078 0.000 2.650 265 L HA 0.364 4.704 4.340 0.000 0.000 0.235 265 L C 2.201 179.121 176.870 0.084 0.000 1.149 265 L CA 0.723 55.596 54.840 0.055 0.000 0.887 265 L CB -0.365 41.701 42.059 0.012 0.000 1.021 265 L HN 0.965 nan 8.230 nan 0.000 0.441 266 G N 0.101 108.998 108.800 0.161 0.000 2.148 266 G HA2 -0.179 3.781 3.960 0.000 0.000 0.254 266 G HA3 -0.179 3.781 3.960 0.000 0.000 0.254 266 G C 0.140 175.197 174.900 0.260 0.000 0.981 266 G CA 0.153 45.387 45.100 0.223 0.000 0.670 266 G HN 0.661 nan 8.290 nan 0.000 0.528 267 A N -0.601 122.249 122.820 0.050 0.000 2.604 267 A HA 0.864 5.184 4.320 0.000 0.000 0.295 267 A C -2.861 173.998 177.584 -1.209 0.000 1.067 267 A CA -0.703 50.968 52.037 -0.610 0.000 0.683 267 A CB 1.937 20.699 19.000 -0.398 0.000 1.281 267 A HN 0.305 nan 8.150 nan 0.000 0.407 268 P HA 0.368 nan 4.420 nan 0.000 0.271 268 P C -0.702 176.199 177.300 -0.666 0.000 1.218 268 P CA 0.095 62.196 63.100 -1.665 0.000 0.780 268 P CB 1.081 31.706 31.700 -1.790 0.000 0.901 269 V N 4.146 123.874 119.914 -0.311 0.000 2.443 269 V HA 0.227 4.348 4.120 0.000 0.000 0.293 269 V C -0.036 176.097 176.094 0.065 0.000 1.021 269 V CA -0.583 61.654 62.300 -0.104 0.000 0.848 269 V CB 0.800 32.570 31.823 -0.089 0.000 0.998 269 V HN 0.321 nan 8.190 nan 0.000 0.424 270 F N 3.930 123.704 119.950 -0.294 0.000 2.504 270 F HA 0.298 4.825 4.527 0.001 0.000 0.369 270 F C 0.681 176.428 175.800 -0.088 0.000 1.082 270 F CA -0.051 57.730 58.000 -0.365 0.000 1.216 270 F CB -0.000 38.545 39.000 -0.759 0.000 1.108 270 F HN 0.523 nan 8.300 nan 0.000 0.554 271 H N 5.599 124.734 119.070 0.108 0.000 2.800 271 H HA 0.304 4.860 4.556 0.000 0.000 0.322 271 H C -0.659 174.807 175.328 0.230 0.000 0.979 271 H CA -0.976 55.153 56.048 0.134 0.000 1.277 271 H CB 1.103 30.911 29.762 0.077 0.000 1.484 271 H HN 0.712 nan 8.280 nan 0.000 0.512 272 M N 5.249 124.891 119.600 0.069 0.000 2.217 272 M HA 0.031 4.511 4.480 0.000 0.000 0.352 272 M C 0.219 176.286 176.300 -0.388 0.000 1.376 272 M CA 0.587 55.840 55.300 -0.077 0.000 1.107 272 M CB 0.657 33.249 32.600 -0.013 0.000 1.723 272 M HN 0.750 nan 8.290 nan 0.000 0.461 273 T N 0.570 114.904 114.554 -0.367 0.000 2.975 273 T HA 0.321 4.671 4.350 0.000 0.000 0.257 273 T C 0.028 174.671 174.700 -0.094 0.000 1.003 273 T CA -0.363 61.561 62.100 -0.293 0.000 0.932 273 T CB -0.005 68.635 68.868 -0.381 0.000 1.087 273 T HN 0.685 nan 8.240 nan 0.000 0.512 274 N N 0.485 119.145 118.700 -0.068 0.000 2.636 274 N HA 0.484 5.224 4.740 0.000 0.000 0.261 274 N C -1.955 173.653 175.510 0.164 0.000 1.195 274 N CA -0.797 52.281 53.050 0.046 0.000 0.902 274 N CB 1.922 40.382 38.487 -0.044 0.000 1.627 274 N HN 0.361 nan 8.380 nan 0.000 0.491 275 Y N 0.967 121.245 120.300 -0.036 0.000 2.713 275 Y HA 0.770 5.320 4.550 0.000 0.000 0.335 275 Y C -2.402 173.515 175.900 0.028 0.000 1.222 275 Y CA -1.277 56.823 58.100 -0.001 0.000 1.061 275 Y CB 0.652 39.117 38.460 0.007 0.000 1.314 275 Y HN 0.431 nan 8.280 nan 0.000 0.453 276 L N 1.801 123.008 121.223 -0.026 0.000 2.470 276 L HA 0.639 4.979 4.340 0.000 0.000 0.268 276 L C -1.445 175.449 176.870 0.039 0.000 0.964 276 L CA -0.346 54.436 54.840 -0.097 0.000 0.839 276 L CB 2.260 44.348 42.059 0.048 0.000 1.276 276 L HN 0.875 nan 8.230 nan 0.000 0.403 277 E N 3.147 123.311 120.200 -0.060 0.000 2.195 277 E HA 0.542 4.892 4.350 0.000 0.000 0.271 277 E C -1.577 175.084 176.600 0.102 0.000 0.923 277 E CA -0.577 55.846 56.400 0.038 0.000 0.790 277 E CB 1.690 31.402 29.700 0.019 0.000 1.155 277 E HN 0.670 nan 8.360 nan 0.000 0.402 278 Q N 4.085 123.990 119.800 0.174 0.000 2.284 278 Q HA 0.358 4.699 4.340 0.000 0.000 0.269 278 Q C -2.704 173.430 176.000 0.223 0.000 1.026 278 Q CA -2.147 53.773 55.803 0.194 0.000 0.831 278 Q CB 2.318 31.166 28.738 0.182 0.000 1.322 278 Q HN 0.300 nan 8.270 nan 0.000 0.419 279 P HA 0.145 nan 4.420 nan 0.000 0.275 279 P C -0.805 176.424 177.300 -0.117 0.000 1.228 279 P CA -0.154 62.858 63.100 -0.147 0.000 0.786 279 P CB 1.236 32.865 31.700 -0.117 0.000 0.927 280 V N -1.146 118.644 119.914 -0.207 0.000 3.007 280 V HA 0.442 4.562 4.120 0.000 0.000 0.311 280 V C 0.963 176.984 176.094 -0.122 0.000 1.120 280 V CA -0.552 61.684 62.300 -0.108 0.000 0.980 280 V CB 1.260 33.040 31.823 -0.072 0.000 1.033 280 V HN 0.434 nan 8.190 nan 0.000 0.429 281 S N 2.495 118.151 115.700 -0.074 0.000 2.336 281 S HA 0.022 4.492 4.470 0.000 0.000 0.216 281 S C 0.738 175.300 174.600 -0.062 0.000 1.032 281 S CA 1.643 59.802 58.200 -0.068 0.000 0.973 281 S CB -0.373 62.798 63.200 -0.049 0.000 0.888 281 S HN 1.070 nan 8.310 nan 0.000 0.455 282 N N 1.050 119.721 118.700 -0.048 0.000 2.592 282 N HA 0.315 5.055 4.740 0.000 0.000 0.292 282 N C -0.554 174.934 175.510 -0.036 0.000 1.260 282 N CA -0.444 52.583 53.050 -0.040 0.000 0.910 282 N CB 0.399 38.868 38.487 -0.031 0.000 1.257 282 N HN 0.045 nan 8.380 nan 0.000 0.569 283 D N -0.961 119.424 120.400 -0.025 0.000 2.398 283 D HA 0.034 4.674 4.640 0.000 0.000 0.210 283 D C -0.092 176.207 176.300 -0.003 0.000 1.094 283 D CA -0.205 53.785 54.000 -0.016 0.000 0.839 283 D CB -0.542 40.250 40.800 -0.013 0.000 0.963 283 D HN 0.555 nan 8.370 nan 0.000 0.506 284 L N 0.371 121.592 121.223 -0.003 0.000 2.315 284 L HA 0.638 4.979 4.340 0.000 0.000 0.278 284 L C -0.647 176.227 176.870 0.007 0.000 1.088 284 L CA -0.520 54.326 54.840 0.009 0.000 0.899 284 L CB 0.989 43.052 42.059 0.008 0.000 1.277 284 L HN 0.042 nan 8.230 nan 0.000 0.431 285 S N 1.538 117.249 115.700 0.019 0.000 2.616 285 S HA 0.390 4.860 4.470 0.000 0.000 0.276 285 S C -0.947 173.680 174.600 0.045 0.000 1.159 285 S CA -0.939 57.276 58.200 0.025 0.000 1.000 285 S CB 0.660 63.869 63.200 0.016 0.000 1.117 285 S HN 0.809 nan 8.310 nan 0.000 0.464 286 N N 1.494 120.240 118.700 0.076 0.000 2.513 286 N HA 0.529 5.269 4.740 0.000 0.000 0.274 286 N C -1.001 174.560 175.510 0.085 0.000 1.189 286 N CA -0.490 52.611 53.050 0.084 0.000 0.975 286 N CB 1.760 40.319 38.487 0.119 0.000 1.157 286 N HN 0.619 nan 8.380 nan 0.000 0.465 287 c N 2.265 120.898 118.600 0.055 0.000 2.607 287 c HA 0.438 5.008 4.570 0.000 0.000 0.350 287 c C -0.345 173.731 174.090 -0.024 0.000 1.101 287 c CA -0.686 55.663 56.329 0.034 0.000 1.282 287 c CB 0.442 42.991 42.510 0.066 0.000 1.825 287 c HN 0.821 nan 8.230 nan 0.000 0.460 288 M N 4.954 124.440 119.600 -0.191 0.000 2.249 288 M HA 0.545 5.025 4.480 0.000 0.000 0.351 288 M C -0.435 175.805 176.300 -0.099 0.000 1.180 288 M CA -0.280 54.798 55.300 -0.370 0.000 1.127 288 M CB 1.311 33.161 32.600 -1.250 0.000 1.546 288 M HN 0.325 nan 8.290 nan 0.000 0.461 289 V N 1.915 122.006 119.914 0.294 0.000 2.769 289 V HA 0.924 5.044 4.120 0.000 0.000 0.312 289 V C -0.495 175.929 176.094 0.550 0.000 1.061 289 V CA -0.678 61.875 62.300 0.422 0.000 0.931 289 V CB 1.904 33.861 31.823 0.223 0.000 1.010 289 V HN 0.986 nan 8.190 nan 0.000 0.433 290 A N 4.518 127.512 122.820 0.291 0.000 2.520 290 A HA 0.898 5.218 4.320 0.000 0.000 0.298 290 A C -1.533 175.990 177.584 -0.101 0.000 1.051 290 A CA -0.443 51.546 52.037 -0.080 0.000 0.690 290 A CB 1.454 20.122 19.000 -0.553 0.000 1.281 290 A HN 0.707 nan 8.150 nan 0.000 0.402 291 L N 0.994 122.132 121.223 -0.142 0.000 2.323 291 L HA 0.939 5.279 4.340 0.000 0.000 0.265 291 L C 0.481 177.269 176.870 -0.137 0.000 1.012 291 L CA -0.453 54.315 54.840 -0.120 0.000 0.820 291 L CB 2.538 44.547 42.059 -0.084 0.000 1.334 291 L HN 1.339 nan 8.230 nan 0.000 0.427 292 G N -0.222 108.507 108.800 -0.119 0.000 2.337 292 G HA2 0.127 4.087 3.960 0.000 0.000 0.310 292 G HA3 0.127 4.087 3.960 0.000 0.000 0.310 292 G C -0.912 173.934 174.900 -0.090 0.000 1.534 292 G CA -0.912 44.128 45.100 -0.100 0.000 0.982 292 G HN 0.669 nan 8.290 nan 0.000 0.672 293 E N 0.133 120.296 120.200 -0.062 0.000 2.199 293 E HA -0.217 4.134 4.350 0.000 0.000 0.208 293 E C 1.000 177.569 176.600 -0.051 0.000 1.310 293 E CA 0.733 57.106 56.400 -0.045 0.000 0.709 293 E CB -1.151 28.523 29.700 -0.044 0.000 1.127 293 E HN 1.345 nan 8.360 nan 0.000 0.354 294 L N -2.411 118.771 121.223 -0.068 0.000 3.737 294 L HA -0.315 4.025 4.340 0.000 0.000 0.418 294 L C 0.219 177.005 176.870 -0.140 0.000 1.216 294 L CA 1.454 56.230 54.840 -0.106 0.000 0.915 294 L CB -1.367 40.670 42.059 -0.038 0.000 1.834 294 L HN 0.336 nan 8.230 nan 0.000 0.943 295 K N 0.082 120.402 120.400 -0.134 0.000 2.512 295 K HA 0.802 5.122 4.320 0.000 0.000 0.263 295 K C -1.040 175.481 176.600 -0.133 0.000 0.966 295 K CA -1.099 55.109 56.287 -0.132 0.000 0.851 295 K CB 2.799 35.240 32.500 -0.098 0.000 1.395 295 K HN -0.025 nan 8.250 nan 0.000 0.440 296 L N 0.617 121.769 121.223 -0.119 0.000 2.346 296 L HA 0.804 5.144 4.340 0.000 0.000 0.276 296 L C -1.546 175.293 176.870 -0.052 0.000 1.006 296 L CA -0.176 54.614 54.840 -0.084 0.000 0.817 296 L CB 1.834 43.845 42.059 -0.081 0.000 1.272 296 L HN 0.802 nan 8.230 nan 0.000 0.421 297 A N 4.006 126.830 122.820 0.006 0.000 2.398 297 A HA 0.962 5.283 4.320 0.000 0.000 0.301 297 A C -1.126 176.596 177.584 0.229 0.000 1.041 297 A CA -0.013 52.061 52.037 0.062 0.000 0.711 297 A CB 1.383 20.404 19.000 0.034 0.000 1.240 297 A HN 1.295 nan 8.150 nan 0.000 0.420 298 A N 1.512 124.408 122.820 0.126 0.000 2.386 298 A HA 0.770 5.090 4.320 0.000 0.000 0.311 298 A C -1.567 175.985 177.584 -0.054 0.000 1.068 298 A CA -0.431 51.674 52.037 0.113 0.000 0.743 298 A CB 1.289 20.386 19.000 0.162 0.000 1.258 298 A HN 1.288 nan 8.150 nan 0.000 0.429 299 L N 2.315 123.383 121.223 -0.259 0.000 2.345 299 L HA 0.549 4.889 4.340 0.000 0.000 0.274 299 L C -0.786 176.015 176.870 -0.116 0.000 0.999 299 L CA -0.061 54.596 54.840 -0.304 0.000 0.849 299 L CB 0.739 42.355 42.059 -0.739 0.000 1.220 299 L HN 0.777 nan 8.230 nan 0.000 0.422 300 c N 2.870 121.487 118.600 0.028 0.000 2.365 300 c HA 0.767 5.337 4.570 0.000 0.000 0.349 300 c C -0.284 173.939 174.090 0.220 0.000 1.191 300 c CA -0.481 55.914 56.329 0.109 0.000 2.114 300 c CB 1.109 43.667 42.510 0.079 0.000 2.367 300 c HN 0.878 nan 8.230 nan 0.000 0.530 301 H N -0.989 118.124 119.070 0.072 0.000 3.046 301 H HA 0.459 5.015 4.556 0.000 0.000 0.361 301 H C 0.647 175.976 175.328 0.001 0.000 1.235 301 H CA 0.418 56.446 56.048 -0.034 0.000 1.146 301 H CB 1.209 30.799 29.762 -0.286 0.000 1.859 301 H HN 0.626 nan 8.280 nan 0.000 0.548 302 G N 1.784 110.225 108.800 -0.598 0.000 2.666 302 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 302 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 302 G C 0.098 174.954 174.900 -0.073 0.000 1.294 302 G CA 0.924 45.852 45.100 -0.286 0.000 0.811 302 G HN 0.777 nan 8.290 nan 0.000 0.594 303 E N 0.955 121.159 120.200 0.007 0.000 2.280 303 E HA 0.295 4.645 4.350 0.000 0.000 0.261 303 E C -0.433 176.276 176.600 0.181 0.000 1.088 303 E CA 0.040 56.498 56.400 0.096 0.000 0.915 303 E CB 1.239 30.980 29.700 0.068 0.000 1.141 303 E HN 0.381 nan 8.360 nan 0.000 0.433 304 D N -0.611 119.870 120.400 0.136 0.000 2.340 304 D HA 0.040 4.680 4.640 0.000 0.000 0.217 304 D C -0.091 176.278 176.300 0.115 0.000 1.081 304 D CA -0.335 53.757 54.000 0.153 0.000 0.842 304 D CB 0.469 41.370 40.800 0.169 0.000 0.934 304 D HN 0.162 nan 8.370 nan 0.000 0.511 305 S N 0.182 115.908 115.700 0.043 0.000 2.664 305 S HA 0.495 4.965 4.470 0.000 0.000 0.262 305 S C -1.363 173.153 174.600 -0.140 0.000 1.229 305 S CA -0.787 57.350 58.200 -0.104 0.000 1.151 305 S CB -0.229 62.941 63.200 -0.050 0.000 1.054 305 S HN 0.103 nan 8.310 nan 0.000 0.483 306 I N 3.648 124.097 120.570 -0.200 0.000 2.377 306 I HA 0.345 4.515 4.170 0.000 0.000 0.293 306 I C 0.627 176.640 176.117 -0.174 0.000 0.987 306 I CA -0.097 61.094 61.300 -0.181 0.000 1.185 306 I CB 1.882 39.726 38.000 -0.260 0.000 1.341 306 I HN 0.367 nan 8.210 nan 0.000 0.455 307 T N 6.853 121.335 114.554 -0.119 0.000 2.794 307 T HA 0.500 4.850 4.350 0.000 0.000 0.296 307 T C 0.271 174.938 174.700 -0.055 0.000 0.949 307 T CA -0.125 61.921 62.100 -0.089 0.000 1.101 307 T CB 0.149 68.982 68.868 -0.058 0.000 0.905 307 T HN 0.253 nan 8.240 nan 0.000 0.516 308 I N 7.103 127.649 120.570 -0.040 0.000 2.301 308 I HA 0.259 4.429 4.170 0.000 0.000 0.292 308 I C -1.655 174.477 176.117 0.026 0.000 1.046 308 I CA -2.113 59.184 61.300 -0.004 0.000 1.282 308 I CB 0.912 38.910 38.000 -0.003 0.000 1.409 308 I HN 0.374 nan 8.210 nan 0.000 0.484 309 P HA 0.135 nan 4.420 nan 0.000 0.277 309 P C -1.563 175.810 177.300 0.120 0.000 1.240 309 P CA -0.221 62.915 63.100 0.059 0.000 0.798 309 P CB 1.215 32.930 31.700 0.025 0.000 0.979 310 Y N 0.617 120.909 120.300 -0.013 0.000 2.425 310 Y HA 0.367 4.917 4.550 0.000 0.000 0.344 310 Y C -0.290 175.605 175.900 -0.009 0.000 0.969 310 Y CA -0.551 57.542 58.100 -0.011 0.000 1.052 310 Y CB 2.077 40.529 38.460 -0.013 0.000 1.215 310 Y HN 0.365 nan 8.280 nan 0.000 0.451 317 V N 1.596 121.525 119.914 0.025 0.000 2.357 317 V HA 0.740 4.861 4.120 0.000 0.000 0.284 317 V C 0.176 176.325 176.094 0.092 0.000 1.018 317 V CA -0.446 61.871 62.300 0.028 0.000 0.841 317 V CB 1.554 33.373 31.823 -0.005 0.000 0.991 317 V HN 0.635 nan 8.190 nan 0.000 0.437 318 S N 4.440 120.211 115.700 0.118 0.000 2.513 318 S HA 0.791 5.262 4.470 0.000 0.000 0.299 318 S C -0.967 173.839 174.600 0.343 0.000 1.087 318 S CA -0.359 58.006 58.200 0.275 0.000 1.012 318 S CB 1.370 64.752 63.200 0.304 0.000 1.044 318 S HN 0.449 nan 8.310 nan 0.000 0.485 319 F N 1.589 121.753 119.950 0.357 0.000 2.522 319 F HA 0.456 4.983 4.527 0.001 0.000 0.324 319 F C 0.495 176.270 175.800 -0.041 0.000 1.077 319 F CA -0.709 57.431 58.000 0.233 0.000 0.944 319 F CB 1.460 40.488 39.000 0.046 0.000 1.175 319 F HN 0.385 nan 8.300 nan 0.000 0.468 320 Q N 3.182 122.811 119.800 -0.286 0.000 2.296 320 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 320 Q C -1.561 174.206 176.000 -0.390 0.000 0.942 320 Q CA -0.898 54.386 55.803 -0.865 0.000 0.939 320 Q CB 1.343 29.307 28.738 -1.289 0.000 1.198 320 Q HN 0.641 nan 8.270 nan 0.000 0.429 321 L N 5.496 126.522 121.223 -0.328 0.000 2.272 321 L HA 0.442 4.782 4.340 0.000 0.000 0.289 321 L C -1.495 175.198 176.870 -0.294 0.000 1.032 321 L CA -0.341 54.371 54.840 -0.214 0.000 0.810 321 L CB 1.579 43.577 42.059 -0.102 0.000 1.205 321 L HN 0.409 nan 8.230 nan 0.000 0.422 322 V N 5.644 125.350 119.914 -0.346 0.000 2.448 322 V HA 0.507 4.627 4.120 0.000 0.000 0.295 322 V C -0.254 175.664 176.094 -0.294 0.000 1.025 322 V CA -0.746 61.271 62.300 -0.472 0.000 0.859 322 V CB 1.561 32.763 31.823 -1.035 0.000 0.988 322 V HN 0.766 nan 8.190 nan 0.000 0.431 323 K N 4.586 124.852 120.400 -0.224 0.000 2.413 323 K HA 0.703 5.024 4.320 0.000 0.000 0.257 323 K C -2.047 174.473 176.600 -0.134 0.000 0.946 323 K CA -0.690 55.511 56.287 -0.143 0.000 0.823 323 K CB 1.569 34.010 32.500 -0.099 0.000 1.109 323 K HN 0.441 nan 8.250 nan 0.000 0.427 324 L N 2.879 124.032 121.223 -0.116 0.000 2.409 324 L HA 0.503 4.844 4.340 0.000 0.000 0.272 324 L C 0.057 176.862 176.870 -0.108 0.000 0.980 324 L CA -0.196 54.583 54.840 -0.102 0.000 0.826 324 L CB 1.776 43.782 42.059 -0.089 0.000 1.268 324 L HN 0.795 nan 8.230 nan 0.000 0.407 325 G N 2.130 110.873 108.800 -0.094 0.000 2.476 325 G HA2 0.452 4.412 3.960 0.000 0.000 0.286 325 G HA3 0.452 4.412 3.960 0.000 0.000 0.286 325 G C 0.924 175.701 174.900 -0.205 0.000 1.177 325 G CA -0.500 44.531 45.100 -0.114 0.000 0.870 325 G HN 0.442 nan 8.290 nan 0.000 0.528 326 V N 0.173 119.867 119.914 -0.367 0.000 2.324 326 V HA -0.105 4.015 4.120 0.000 0.000 0.250 326 V C 0.663 176.349 176.094 -0.679 0.000 1.060 326 V CA 1.326 63.217 62.300 -0.682 0.000 1.042 326 V CB -0.617 30.564 31.823 -1.071 0.000 0.650 326 V HN 0.600 nan 8.190 nan 0.000 0.450 327 W N 0.064 121.333 121.300 -0.051 0.000 2.349 327 W HA 0.459 5.120 4.660 0.001 0.000 0.309 327 W C 0.254 176.754 176.519 -0.031 0.000 1.083 327 W CA -0.953 56.370 57.345 -0.036 0.000 1.224 327 W CB 0.494 29.939 29.460 -0.025 0.000 1.256 327 W HN -0.185 nan 8.180 nan 0.000 0.461 328 K N 2.971 123.475 120.400 0.173 0.000 2.530 328 K HA 0.106 4.426 4.320 0.000 0.000 0.280 328 K C 0.178 176.830 176.600 0.087 0.000 1.004 328 K CA 0.816 57.156 56.287 0.089 0.000 1.071 328 K CB 0.299 32.844 32.500 0.074 0.000 0.876 328 K HN 0.642 nan 8.250 nan 0.000 0.487 329 S N 2.784 118.512 115.700 0.046 0.000 2.588 329 S HA 0.330 4.800 4.470 0.000 0.000 0.269 329 S C -2.597 172.010 174.600 0.012 0.000 1.157 329 S CA -1.220 57.002 58.200 0.037 0.000 0.824 329 S CB 1.828 65.058 63.200 0.049 0.000 1.126 329 S HN 0.414 nan 8.310 nan 0.000 0.464 330 P HA 0.028 nan 4.420 nan 0.000 0.234 330 P C 1.509 178.805 177.300 -0.007 0.000 1.167 330 P CA 1.306 64.405 63.100 -0.002 0.000 0.763 330 P CB -0.212 31.488 31.700 0.001 0.000 0.835 331 T N -4.585 109.966 114.554 -0.005 0.000 2.985 331 T HA -0.052 4.298 4.350 0.000 0.000 0.266 331 T C 0.675 175.358 174.700 -0.028 0.000 1.076 331 T CA 0.260 62.352 62.100 -0.013 0.000 1.135 331 T CB -0.850 68.013 68.868 -0.008 0.000 0.890 331 T HN -0.075 nan 8.240 nan 0.000 0.480 332 D N 3.103 123.484 120.400 -0.032 0.000 2.520 332 D HA 0.341 4.981 4.640 0.000 0.000 0.243 332 D C 0.180 176.442 176.300 -0.064 0.000 1.160 332 D CA 0.577 54.544 54.000 -0.054 0.000 0.877 332 D CB 0.355 41.124 40.800 -0.052 0.000 1.150 332 D HN 0.708 nan 8.370 nan 0.000 0.494 333 M N 0.364 119.913 119.600 -0.086 0.000 2.719 333 M HA 0.577 5.058 4.480 0.000 0.000 0.291 333 M C -1.029 175.186 176.300 -0.142 0.000 1.264 333 M CA -0.988 54.257 55.300 -0.091 0.000 0.811 333 M CB 2.776 35.335 32.600 -0.068 0.000 1.756 333 M HN -0.052 nan 8.290 nan 0.000 0.464 334 Q N 1.789 121.506 119.800 -0.138 0.000 2.331 334 Q HA 0.603 4.944 4.340 0.000 0.000 0.249 334 Q C -2.217 173.685 176.000 -0.165 0.000 0.913 334 Q CA 0.016 55.697 55.803 -0.204 0.000 0.874 334 Q CB 2.133 30.746 28.738 -0.207 0.000 1.384 334 Q HN 1.155 nan 8.270 nan 0.000 0.427 335 S N 2.033 117.601 115.700 -0.219 0.000 2.636 335 S HA 0.703 5.173 4.470 0.000 0.000 0.268 335 S C -1.628 172.815 174.600 -0.261 0.000 1.159 335 S CA -0.778 57.332 58.200 -0.150 0.000 0.815 335 S CB 0.766 63.956 63.200 -0.016 0.000 1.130 335 S HN 0.430 nan 8.310 nan 0.000 0.471 336 W N 1.108 122.415 121.300 0.011 0.000 2.338 336 W HA 0.643 5.303 4.660 0.000 0.000 0.307 336 W C -0.622 175.926 176.519 0.047 0.000 1.167 336 W CA -0.445 56.920 57.345 0.033 0.000 1.208 336 W CB 1.496 30.968 29.460 0.020 0.000 1.228 336 W HN 0.554 nan 8.180 nan 0.000 0.499 337 V N 5.891 125.956 119.914 0.251 0.000 2.495 337 V HA 0.443 4.563 4.120 0.000 0.000 0.298 337 V C -1.847 174.394 176.094 0.245 0.000 1.031 337 V CA -2.451 59.965 62.300 0.193 0.000 0.871 337 V CB 1.777 33.672 31.823 0.120 0.000 0.988 337 V HN 0.310 nan 8.190 nan 0.000 0.432 338 P HA 0.244 nan 4.420 nan 0.000 0.278 338 P C -0.809 176.592 177.300 0.169 0.000 1.238 338 P CA -0.464 62.739 63.100 0.171 0.000 0.794 338 P CB 1.652 33.417 31.700 0.109 0.000 0.955 339 L N 2.333 123.669 121.223 0.189 0.000 2.331 339 L HA 0.254 4.594 4.340 0.000 0.000 0.278 339 L C 0.648 177.576 176.870 0.096 0.000 1.106 339 L CA 0.007 54.946 54.840 0.165 0.000 0.824 339 L CB 0.450 42.639 42.059 0.217 0.000 1.142 339 L HN 0.383 nan 8.230 nan 0.000 0.443 340 S N 2.186 117.929 115.700 0.072 0.000 2.563 340 S HA 0.171 4.641 4.470 0.000 0.000 0.284 340 S C 0.700 175.333 174.600 0.055 0.000 1.331 340 S CA 0.308 58.539 58.200 0.053 0.000 1.047 340 S CB 0.170 63.396 63.200 0.044 0.000 0.859 340 S HN 0.850 nan 8.310 nan 0.000 0.514 341 T N 0.579 115.160 114.554 0.045 0.000 3.415 341 T HA 0.343 4.694 4.350 0.000 0.000 0.282 341 T C -0.086 174.673 174.700 0.097 0.000 1.007 341 T CA -0.654 61.482 62.100 0.061 0.000 0.958 341 T CB 0.090 68.963 68.868 0.008 0.000 1.171 341 T HN 0.525 nan 8.240 nan 0.000 0.500 342 D N 0.865 121.338 120.400 0.120 0.000 2.327 342 D HA 0.025 4.666 4.640 0.000 0.000 0.205 342 D C 0.287 176.775 176.300 0.313 0.000 0.989 342 D CA 0.282 54.388 54.000 0.178 0.000 0.873 342 D CB 0.165 41.017 40.800 0.087 0.000 0.955 342 D HN 0.452 nan 8.370 nan 0.000 0.515 343 D N 1.163 121.675 120.400 0.187 0.000 2.325 343 D HA 0.068 4.708 4.640 0.000 0.000 0.251 343 D C -1.659 174.569 176.300 -0.120 0.000 1.196 343 D CA -1.717 52.303 54.000 0.032 0.000 0.866 343 D CB 2.371 43.158 40.800 -0.021 0.000 1.101 343 D HN -0.069 nan 8.370 nan 0.000 0.476 344 P HA -0.055 nan 4.420 nan 0.000 0.227 344 P C 1.318 178.378 177.300 -0.400 0.000 1.161 344 P CA 0.318 62.865 63.100 -0.921 0.000 0.788 344 P CB 0.255 31.341 31.700 -1.024 0.000 0.822 345 V N -2.279 117.497 119.914 -0.231 0.000 3.471 345 V HA 0.177 4.297 4.120 0.000 0.000 0.258 345 V C 1.026 177.067 176.094 -0.089 0.000 1.192 345 V CA -0.003 62.218 62.300 -0.132 0.000 1.116 345 V CB -1.183 30.590 31.823 -0.083 0.000 0.792 345 V HN -0.030 nan 8.190 nan 0.000 0.459 346 I N 1.045 121.559 120.570 -0.093 0.000 2.441 346 I HA 0.510 4.681 4.170 0.000 0.000 0.287 346 I C 0.684 176.771 176.117 -0.050 0.000 1.049 346 I CA -0.014 61.243 61.300 -0.072 0.000 1.381 346 I CB 1.142 39.095 38.000 -0.078 0.000 1.409 346 I HN 0.266 nan 8.210 nan 0.000 0.523 347 D N 4.924 125.299 120.400 -0.041 0.000 2.461 347 D HA 0.133 4.773 4.640 0.000 0.000 0.266 347 D C 0.459 176.724 176.300 -0.059 0.000 1.085 347 D CA 0.113 54.091 54.000 -0.036 0.000 0.887 347 D CB 0.432 41.215 40.800 -0.027 0.000 1.309 347 D HN 0.606 nan 8.370 nan 0.000 0.498 348 R N 0.055 120.509 120.500 -0.076 0.000 2.673 348 R HA 0.614 4.955 4.340 0.000 0.000 0.281 348 R C -1.043 175.141 176.300 -0.194 0.000 0.991 348 R CA -0.724 55.269 56.100 -0.178 0.000 0.896 348 R CB 2.610 32.739 30.300 -0.285 0.000 1.201 348 R HN -0.056 nan 8.270 nan 0.000 0.457 349 L N 2.760 123.832 121.223 -0.251 0.000 2.307 349 L HA 0.456 4.796 4.340 0.000 0.000 0.284 349 L C -1.032 175.673 176.870 -0.274 0.000 1.023 349 L CA -0.741 54.010 54.840 -0.149 0.000 0.810 349 L CB 0.934 42.959 42.059 -0.057 0.000 1.231 349 L HN 0.526 nan 8.230 nan 0.000 0.423 350 Y N 4.166 124.522 120.300 0.094 0.000 2.575 350 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 350 Y C -0.170 175.879 175.900 0.250 0.000 0.979 350 Y CA -0.422 57.788 58.100 0.184 0.000 1.286 350 Y CB 0.924 39.537 38.460 0.256 0.000 1.093 350 Y HN 0.341 nan 8.280 nan 0.000 0.501 351 L N 2.791 124.203 121.223 0.315 0.000 2.292 351 L HA 0.429 4.769 4.340 0.000 0.000 0.284 351 L C 0.762 177.850 176.870 0.362 0.000 1.065 351 L CA -0.109 54.962 54.840 0.384 0.000 0.806 351 L CB 1.466 43.683 42.059 0.262 0.000 1.175 351 L HN 0.652 nan 8.230 nan 0.000 0.431 352 S N 0.481 116.398 115.700 0.362 0.000 3.597 352 S HA 0.287 4.757 4.470 0.000 0.000 0.206 352 S C 0.302 174.801 174.600 -0.168 0.000 0.948 352 S CA 0.178 58.393 58.200 0.025 0.000 0.863 352 S CB 0.685 63.852 63.200 -0.055 0.000 1.015 352 S HN 0.589 nan 8.310 nan 0.000 0.616 353 S N 1.575 116.977 115.700 -0.497 0.000 2.572 353 S HA 0.696 5.166 4.470 0.000 0.000 0.274 353 S C -1.636 172.524 174.600 -0.732 0.000 1.150 353 S CA -0.768 57.191 58.200 -0.402 0.000 0.944 353 S CB 1.394 64.491 63.200 -0.171 0.000 1.071 353 S HN 0.571 nan 8.310 nan 0.000 0.479 354 H N 1.724 120.819 119.070 0.042 0.000 2.759 354 H HA 0.498 5.054 4.556 0.000 0.000 0.354 354 H C -0.729 174.721 175.328 0.204 0.000 1.074 354 H CA -0.612 55.497 56.048 0.101 0.000 1.226 354 H CB 1.810 31.601 29.762 0.049 0.000 1.648 354 H HN 0.573 nan 8.280 nan 0.000 0.529 355 R N 1.384 122.061 120.500 0.296 0.000 2.494 355 R HA 0.600 4.941 4.340 0.000 0.000 0.305 355 R C 0.216 176.542 176.300 0.044 0.000 0.959 355 R CA -0.741 55.473 56.100 0.190 0.000 0.864 355 R CB 2.324 32.642 30.300 0.029 0.000 1.159 355 R HN 0.711 nan 8.270 nan 0.000 0.446 356 G N 0.963 109.678 108.800 -0.141 0.000 3.140 356 G HA2 0.622 4.583 3.960 0.000 0.000 0.271 356 G HA3 0.622 4.583 3.960 0.000 0.000 0.271 356 G C -1.230 173.300 174.900 -0.616 0.000 1.370 356 G CA -0.464 44.249 45.100 -0.644 0.000 1.014 356 G HN 0.294 nan 8.290 nan 0.000 0.541 357 V N 0.083 119.560 119.914 -0.728 0.000 2.823 357 V HA 0.526 4.647 4.120 0.000 0.000 0.312 357 V C -0.556 175.216 176.094 -0.538 0.000 1.072 357 V CA -0.589 61.391 62.300 -0.533 0.000 0.937 357 V CB 1.878 33.411 31.823 -0.484 0.000 1.013 357 V HN 0.571 nan 8.190 nan 0.000 0.430 358 I N 3.094 123.453 120.570 -0.351 0.000 2.362 358 I HA 0.806 4.977 4.170 0.000 0.000 0.289 358 I C 0.005 176.010 176.117 -0.187 0.000 0.994 358 I CA -0.397 60.728 61.300 -0.292 0.000 1.158 358 I CB 1.719 39.585 38.000 -0.223 0.000 1.315 358 I HN 0.750 nan 8.210 nan 0.000 0.451 359 A N 4.294 127.011 122.820 -0.171 0.000 2.488 359 A HA 0.545 4.866 4.320 0.000 0.000 0.295 359 A C -0.642 176.900 177.584 -0.070 0.000 1.045 359 A CA -0.485 51.499 52.037 -0.089 0.000 0.703 359 A CB 0.978 19.954 19.000 -0.041 0.000 1.271 359 A HN 0.810 nan 8.150 nan 0.000 0.400 360 D N 1.354 121.735 120.400 -0.032 0.000 2.775 360 D HA -0.186 4.455 4.640 0.000 0.000 0.235 360 D C 0.329 176.620 176.300 -0.015 0.000 1.120 360 D CA 1.674 55.672 54.000 -0.005 0.000 0.708 360 D CB -1.149 39.669 40.800 0.031 0.000 1.084 360 D HN 1.116 nan 8.370 nan 0.000 0.434 361 N N -0.002 118.677 118.700 -0.036 0.000 2.727 361 N HA -0.277 4.463 4.740 0.000 0.000 0.249 361 N C -0.624 174.856 175.510 -0.050 0.000 1.048 361 N CA 1.820 54.845 53.050 -0.041 0.000 0.714 361 N CB -0.460 38.016 38.487 -0.018 0.000 0.959 361 N HN 0.765 nan 8.380 nan 0.000 0.544 362 Q N -0.610 119.136 119.800 -0.089 0.000 2.289 362 Q HA 0.696 5.036 4.340 0.000 0.000 0.270 362 Q C -1.523 174.337 176.000 -0.234 0.000 1.038 362 Q CA -0.512 55.224 55.803 -0.110 0.000 0.812 362 Q CB 1.562 30.265 28.738 -0.059 0.000 1.300 362 Q HN 0.342 nan 8.270 nan 0.000 0.427 363 A N 3.731 126.389 122.820 -0.270 0.000 2.305 363 A HA 0.677 4.997 4.320 0.000 0.000 0.322 363 A C -1.070 176.138 177.584 -0.626 0.000 1.187 363 A CA -0.497 51.217 52.037 -0.538 0.000 0.825 363 A CB 0.820 19.474 19.000 -0.576 0.000 1.164 363 A HN 0.684 nan 8.150 nan 0.000 0.498 364 K N 1.878 121.747 120.400 -0.886 0.000 2.378 364 K HA 0.502 4.822 4.320 0.000 0.000 0.252 364 K C -1.632 174.479 176.600 -0.815 0.000 0.931 364 K CA -0.394 55.470 56.287 -0.705 0.000 0.794 364 K CB 2.049 34.084 32.500 -0.776 0.000 1.181 364 K HN 0.763 nan 8.250 nan 0.000 0.425 365 W N 0.663 121.825 121.300 -0.231 0.000 3.032 365 W HA 0.515 5.176 4.660 0.001 0.000 0.335 365 W C -0.884 175.553 176.519 -0.136 0.000 1.154 365 W CA -0.900 56.334 57.345 -0.185 0.000 1.204 365 W CB 2.182 31.535 29.460 -0.179 0.000 1.416 365 W HN 0.580 nan 8.180 nan 0.000 0.521 366 A N 2.727 125.639 122.820 0.154 0.000 2.287 366 A HA 0.764 5.084 4.320 0.000 0.000 0.317 366 A C -0.789 176.840 177.584 0.075 0.000 1.220 366 A CA -0.524 51.598 52.037 0.143 0.000 0.835 366 A CB 1.019 20.127 19.000 0.180 0.000 1.180 366 A HN 0.650 nan 8.150 nan 0.000 0.500 367 V N 0.057 119.981 119.914 0.016 0.000 2.925 367 V HA 0.816 4.936 4.120 0.000 0.000 0.311 367 V C -3.065 173.077 176.094 0.081 0.000 1.104 367 V CA -2.604 59.651 62.300 -0.075 0.000 0.954 367 V CB 2.176 33.794 31.823 -0.341 0.000 1.022 367 V HN 0.662 nan 8.190 nan 0.000 0.427 368 P HA 0.282 nan 4.420 nan 0.000 0.271 368 P C -0.285 177.128 177.300 0.189 0.000 1.226 368 P CA 0.653 63.860 63.100 0.179 0.000 0.765 368 P CB 0.822 32.745 31.700 0.371 0.000 0.835 369 T N -0.014 114.593 114.554 0.088 0.000 2.893 369 T HA 0.556 4.906 4.350 0.000 0.000 0.293 369 T C -0.230 174.483 174.700 0.022 0.000 1.027 369 T CA -0.567 61.570 62.100 0.062 0.000 0.988 369 T CB 1.233 70.097 68.868 -0.008 0.000 1.043 369 T HN 0.365 nan 8.240 nan 0.000 0.461 370 T N 1.549 116.134 114.554 0.051 0.000 2.928 370 T HA 0.748 5.099 4.350 0.000 0.000 0.284 370 T C -0.301 174.398 174.700 -0.003 0.000 1.008 370 T CA -1.075 61.047 62.100 0.038 0.000 1.057 370 T CB 0.739 69.656 68.868 0.082 0.000 1.018 370 T HN 0.873 nan 8.240 nan 0.000 0.493 371 R N 0.991 121.510 120.500 0.032 0.000 2.686 371 R HA 0.425 4.765 4.340 0.000 0.000 0.283 371 R C 1.086 177.430 176.300 0.072 0.000 0.978 371 R CA -0.750 55.366 56.100 0.026 0.000 0.897 371 R CB 1.255 31.555 30.300 -0.000 0.000 1.192 371 R HN 0.885 nan 8.270 nan 0.000 0.457 372 T N -2.892 111.677 114.554 0.025 0.000 3.077 372 T HA -0.135 4.215 4.350 0.000 0.000 0.269 372 T C 0.845 175.566 174.700 0.035 0.000 1.146 372 T CA 1.307 63.416 62.100 0.016 0.000 1.091 372 T CB -0.298 68.560 68.868 -0.017 0.000 0.892 372 T HN 0.701 nan 8.240 nan 0.000 0.533 373 D N 1.383 121.835 120.400 0.086 0.000 2.388 373 D HA -0.002 4.639 4.640 0.000 0.000 0.221 373 D C 0.997 177.354 176.300 0.095 0.000 1.133 373 D CA 0.086 54.139 54.000 0.089 0.000 0.831 373 D CB -0.148 40.715 40.800 0.106 0.000 0.962 373 D HN 0.496 nan 8.370 nan 0.000 0.502 374 D N 1.403 121.879 120.400 0.126 0.000 2.144 374 D HA -0.236 4.405 4.640 0.000 0.000 0.199 374 D C 1.552 177.747 176.300 -0.175 0.000 0.984 374 D CA 1.057 55.044 54.000 -0.021 0.000 0.834 374 D CB -0.052 40.802 40.800 0.090 0.000 0.955 374 D HN -0.021 nan 8.370 nan 0.000 0.465 375 K N 0.103 120.450 120.400 -0.089 0.000 2.062 375 K HA 0.007 4.327 4.320 0.000 0.000 0.205 375 K C 2.274 178.826 176.600 -0.080 0.000 1.051 375 K CA 0.400 56.637 56.287 -0.082 0.000 0.941 375 K CB -0.913 31.559 32.500 -0.047 0.000 0.719 375 K HN 0.273 nan 8.250 nan 0.000 0.440 376 L N 1.354 122.540 121.223 -0.061 0.000 2.127 376 L HA -0.170 4.170 4.340 0.000 0.000 0.211 376 L C 1.931 178.757 176.870 -0.073 0.000 1.089 376 L CA 1.773 56.585 54.840 -0.046 0.000 0.757 376 L CB -0.018 42.030 42.059 -0.019 0.000 0.899 376 L HN 0.055 nan 8.230 nan 0.000 0.434 377 R N -2.058 118.354 120.500 -0.147 0.000 2.279 377 R HA 0.230 4.571 4.340 0.000 0.000 0.195 377 R C 1.146 177.272 176.300 -0.291 0.000 0.905 377 R CA 0.354 56.333 56.100 -0.203 0.000 1.044 377 R CB 0.229 30.394 30.300 -0.225 0.000 1.056 377 R HN 0.308 nan 8.270 nan 0.000 0.535 378 M N -0.435 118.954 119.600 -0.353 0.000 2.289 378 M HA 0.130 4.610 4.480 0.000 0.000 0.335 378 M C 1.228 177.478 176.300 -0.082 0.000 0.961 378 M CA 0.332 55.472 55.300 -0.267 0.000 1.018 378 M CB 0.936 33.266 32.600 -0.451 0.000 1.678 378 M HN -0.071 nan 8.290 nan 0.000 0.589 379 E N 1.506 121.667 120.200 -0.065 0.000 2.048 379 E HA -0.160 4.190 4.350 0.000 0.000 0.202 379 E C 1.581 178.221 176.600 0.067 0.000 1.021 379 E CA 2.788 59.200 56.400 0.020 0.000 0.825 379 E CB -0.031 29.668 29.700 -0.003 0.000 0.756 379 E HN 0.330 nan 8.360 nan 0.000 0.454 380 T N -0.194 114.373 114.554 0.022 0.000 2.684 380 T HA -0.242 4.108 4.350 0.000 0.000 0.267 380 T C 2.026 176.743 174.700 0.028 0.000 1.036 380 T CA 1.358 63.469 62.100 0.019 0.000 1.148 380 T CB -0.849 68.020 68.868 0.001 0.000 0.863 380 T HN 0.460 nan 8.240 nan 0.000 0.436 381 c N 0.779 119.401 118.600 0.036 0.000 2.429 381 c HA -0.057 4.513 4.570 0.000 0.000 0.277 381 c C 2.332 176.477 174.090 0.092 0.000 1.262 381 c CA 0.394 56.752 56.329 0.049 0.000 1.733 381 c CB -1.633 40.910 42.510 0.055 0.000 2.010 381 c HN 0.559 nan 8.230 nan 0.000 0.483 382 F N 1.491 121.427 119.950 -0.023 0.000 2.134 382 F HA -0.093 4.434 4.527 0.000 0.000 0.299 382 F C 2.476 178.268 175.800 -0.013 0.000 1.097 382 F CA 2.146 60.140 58.000 -0.011 0.000 1.264 382 F CB -0.746 38.242 39.000 -0.021 0.000 1.001 382 F HN 0.338 nan 8.300 nan 0.000 0.479 383 Q N -0.447 119.338 119.800 -0.024 0.000 2.084 383 Q HA -0.225 4.116 4.340 0.000 0.000 0.202 383 Q C 2.266 178.179 176.000 -0.144 0.000 0.978 383 Q CA 1.611 57.344 55.803 -0.117 0.000 0.844 383 Q CB -0.251 28.482 28.738 -0.008 0.000 0.898 383 Q HN 0.441 nan 8.270 nan 0.000 0.426 384 Q N -0.062 119.687 119.800 -0.085 0.000 2.046 384 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 384 Q C 2.085 178.026 176.000 -0.098 0.000 0.975 384 Q CA 1.465 57.224 55.803 -0.074 0.000 0.836 384 Q CB -0.389 28.324 28.738 -0.042 0.000 0.896 384 Q HN 0.376 nan 8.270 nan 0.000 0.428 385 A N -0.064 122.690 122.820 -0.110 0.000 2.125 385 A HA -0.148 4.172 4.320 0.000 0.000 0.219 385 A C 2.279 179.759 177.584 -0.174 0.000 1.156 385 A CA 1.201 53.175 52.037 -0.105 0.000 0.671 385 A CB -0.582 18.383 19.000 -0.059 0.000 0.794 385 A HN 0.450 nan 8.150 nan 0.000 0.459 386 c N -1.057 117.378 118.600 -0.276 0.000 2.594 386 c HA 0.135 4.705 4.570 0.000 0.000 0.265 386 c C 2.337 176.322 174.090 -0.176 0.000 1.351 386 c CA 0.414 56.567 56.329 -0.294 0.000 1.744 386 c CB -0.842 41.388 42.510 -0.466 0.000 1.890 386 c HN 0.590 nan 8.230 nan 0.000 0.551 387 K N 0.841 121.163 120.400 -0.131 0.000 2.296 387 K HA 0.097 4.417 4.320 0.000 0.000 0.200 387 K C 1.444 178.006 176.600 -0.063 0.000 1.048 387 K CA 0.891 57.127 56.287 -0.084 0.000 0.966 387 K CB 0.048 32.509 32.500 -0.065 0.000 0.754 387 K HN 0.575 nan 8.250 nan 0.000 0.466 388 G N 0.953 109.715 108.800 -0.063 0.000 2.849 388 G HA2 0.185 4.146 3.960 0.000 0.000 0.174 388 G HA3 0.185 4.146 3.960 0.000 0.000 0.174 388 G C -0.649 174.230 174.900 -0.035 0.000 1.370 388 G CA -0.574 44.504 45.100 -0.036 0.000 1.040 388 G HN -0.030 nan 8.290 nan 0.000 0.582 389 K N 0.319 120.717 120.400 -0.003 0.000 2.286 389 K HA 0.202 4.522 4.320 0.000 0.000 0.256 389 K C 1.066 177.646 176.600 -0.034 0.000 0.999 389 K CA 0.886 57.185 56.287 0.021 0.000 0.908 389 K CB 0.657 33.206 32.500 0.081 0.000 0.981 389 K HN 0.830 nan 8.250 nan 0.000 0.500 390 I N -3.399 117.115 120.570 -0.093 0.000 5.666 390 I HA -0.340 3.830 4.170 0.000 0.000 0.126 390 I C -0.345 175.588 176.117 -0.306 0.000 1.815 390 I CA 0.660 61.778 61.300 -0.303 0.000 2.038 390 I CB -1.691 36.248 38.000 -0.103 0.000 3.374 390 I HN 0.777 nan 8.210 nan 0.000 0.169 391 Q N 1.673 121.331 119.800 -0.236 0.000 2.221 391 Q HA 0.593 4.933 4.340 0.000 0.000 0.242 391 Q C 1.227 177.105 176.000 -0.203 0.000 0.940 391 Q CA 0.610 56.296 55.803 -0.196 0.000 0.896 391 Q CB 1.626 30.289 28.738 -0.126 0.000 1.226 391 Q HN 1.290 nan 8.270 nan 0.000 0.463 392 A N 1.430 124.164 122.820 -0.142 0.000 3.601 392 A HA -0.242 4.078 4.320 0.000 0.000 0.266 392 A C 0.620 178.125 177.584 -0.132 0.000 1.077 392 A CA 1.477 53.452 52.037 -0.103 0.000 1.228 392 A CB -1.887 17.070 19.000 -0.072 0.000 1.099 392 A HN 0.737 nan 8.150 nan 0.000 0.916 393 L N -1.267 119.809 121.223 -0.246 0.000 2.362 393 L HA 0.316 4.656 4.340 0.000 0.000 0.204 393 L C 2.197 179.027 176.870 -0.066 0.000 1.060 393 L CA 2.209 56.930 54.840 -0.199 0.000 0.827 393 L CB -0.213 41.583 42.059 -0.438 0.000 1.027 393 L HN 0.913 nan 8.230 nan 0.000 0.474 394 c N -0.182 118.357 118.600 -0.102 0.000 2.481 394 c HA 0.027 4.598 4.570 0.000 0.000 0.275 394 c C 2.502 176.586 174.090 -0.010 0.000 1.419 394 c CA 0.822 57.129 56.329 -0.036 0.000 1.773 394 c CB -0.790 41.590 42.510 -0.217 0.000 1.862 394 c HN 0.706 nan 8.230 nan 0.000 0.530 395 E N 0.913 121.091 120.200 -0.038 0.000 2.075 395 E HA 0.043 4.394 4.350 0.000 0.000 0.190 395 E C 0.015 176.623 176.600 0.013 0.000 0.969 395 E CA 0.855 57.246 56.400 -0.016 0.000 0.815 395 E CB 0.162 29.843 29.700 -0.031 0.000 0.776 395 E HN 0.656 nan 8.360 nan 0.000 0.457 396 N N 1.529 120.239 118.700 0.016 0.000 2.841 396 N HA 0.209 4.949 4.740 0.000 0.000 0.257 396 N C -2.697 172.842 175.510 0.049 0.000 1.396 396 N CA -1.128 51.941 53.050 0.031 0.000 0.823 396 N CB 1.538 40.041 38.487 0.027 0.000 1.162 396 N HN 0.082 nan 8.380 nan 0.000 0.503 397 P HA 0.052 nan 4.420 nan 0.000 0.268 397 P C 0.173 177.528 177.300 0.092 0.000 1.205 397 P CA 0.155 63.310 63.100 0.091 0.000 0.771 397 P CB 1.784 33.534 31.700 0.082 0.000 0.858 398 E N 1.976 122.257 120.200 0.135 0.000 2.465 398 E HA 0.098 4.448 4.350 0.000 0.000 0.209 398 E C -0.350 176.374 176.600 0.207 0.000 0.951 398 E CA -0.191 56.292 56.400 0.137 0.000 0.997 398 E CB -0.057 29.717 29.700 0.123 0.000 1.025 398 E HN 0.436 nan 8.360 nan 0.000 0.500 399 W N 0.366 121.671 121.300 0.007 0.000 2.381 399 W HA 0.585 5.245 4.660 0.000 0.000 0.329 399 W C 0.917 177.382 176.519 -0.090 0.000 1.157 399 W CA -0.325 57.005 57.345 -0.024 0.000 1.240 399 W CB 1.213 30.665 29.460 -0.013 0.000 1.199 399 W HN 0.007 nan 8.180 nan 0.000 0.579 400 A N 5.994 128.522 122.820 -0.487 0.000 1.930 400 A HA 0.021 4.342 4.320 0.000 0.000 0.215 400 A C -0.648 176.581 177.584 -0.593 0.000 1.176 400 A CA 1.413 53.233 52.037 -0.361 0.000 0.632 400 A CB -1.556 17.371 19.000 -0.123 0.000 0.819 400 A HN 0.574 nan 8.150 nan 0.000 0.445 401 P HA -0.030 nan 4.420 nan 0.000 0.221 401 P C 1.225 178.152 177.300 -0.621 0.000 1.155 401 P CA 0.599 63.103 63.100 -0.993 0.000 0.812 401 P CB -0.021 30.729 31.700 -1.584 0.000 0.801 402 L N 0.261 121.122 121.223 -0.604 0.000 2.156 402 L HA -0.017 4.324 4.340 0.000 0.000 0.208 402 L C 2.450 179.226 176.870 -0.157 0.000 1.095 402 L CA 1.786 56.454 54.840 -0.287 0.000 0.770 402 L CB -1.079 40.935 42.059 -0.075 0.000 0.914 402 L HN -0.117 nan 8.230 nan 0.000 0.439 403 K N -0.914 119.398 120.400 -0.145 0.000 2.288 403 K HA -0.126 4.194 4.320 0.000 0.000 0.201 403 K C 1.025 177.577 176.600 -0.081 0.000 1.048 403 K CA 0.939 57.184 56.287 -0.070 0.000 0.956 403 K CB -0.024 32.451 32.500 -0.042 0.000 0.746 403 K HN 0.141 nan 8.250 nan 0.000 0.461 404 D N 0.673 120.994 120.400 -0.132 0.000 2.328 404 D HA -0.037 4.603 4.640 0.000 0.000 0.226 404 D C -0.276 175.959 176.300 -0.107 0.000 1.066 404 D CA 0.085 54.025 54.000 -0.101 0.000 0.861 404 D CB -0.121 40.620 40.800 -0.098 0.000 0.912 404 D HN 0.018 nan 8.370 nan 0.000 0.521 405 N N 1.131 119.752 118.700 -0.131 0.000 2.756 405 N HA -0.171 4.569 4.740 0.000 0.000 0.248 405 N C -1.063 174.331 175.510 -0.194 0.000 1.062 405 N CA 0.545 53.509 53.050 -0.143 0.000 0.696 405 N CB -0.425 38.017 38.487 -0.075 0.000 0.946 405 N HN 0.294 nan 8.380 nan 0.000 0.548 406 R N 0.278 120.623 120.500 -0.258 0.000 2.740 406 R HA 0.533 4.873 4.340 0.000 0.000 0.282 406 R C 0.421 176.523 176.300 -0.330 0.000 0.969 406 R CA -0.638 55.320 56.100 -0.237 0.000 0.918 406 R CB 1.121 31.319 30.300 -0.169 0.000 1.175 406 R HN 0.137 nan 8.270 nan 0.000 0.464 407 I N 4.511 124.932 120.570 -0.249 0.000 2.361 407 I HA 0.202 4.373 4.170 0.000 0.000 0.282 407 I C -1.806 174.335 176.117 0.040 0.000 1.075 407 I CA -1.924 59.245 61.300 -0.219 0.000 1.205 407 I CB 1.242 39.094 38.000 -0.246 0.000 1.406 407 I HN 0.129 nan 8.210 nan 0.000 0.481 408 P HA 0.013 nan 4.420 nan 0.000 0.267 408 P C -0.233 177.123 177.300 0.093 0.000 1.201 408 P CA 0.130 63.247 63.100 0.028 0.000 0.775 408 P CB 0.951 32.624 31.700 -0.046 0.000 0.854 409 S N 1.134 116.800 115.700 -0.056 0.000 2.726 409 S HA 0.531 5.002 4.470 0.000 0.000 0.308 409 S C -0.869 173.624 174.600 -0.178 0.000 1.115 409 S CA -0.726 57.343 58.200 -0.218 0.000 0.965 409 S CB 0.577 63.304 63.200 -0.788 0.000 1.145 409 S HN 0.313 nan 8.310 nan 0.000 0.532 410 Y N 0.473 120.801 120.300 0.047 0.000 2.383 410 Y HA 0.564 5.114 4.550 0.001 0.000 0.344 410 Y C 1.068 177.047 175.900 0.132 0.000 0.986 410 Y CA -0.068 58.120 58.100 0.147 0.000 1.175 410 Y CB 0.845 39.443 38.460 0.230 0.000 1.152 410 Y HN 0.956 nan 8.280 nan 0.000 0.511 411 G N 2.062 110.979 108.800 0.195 0.000 2.400 411 G HA2 0.568 4.528 3.960 0.000 0.000 0.333 411 G HA3 0.568 4.528 3.960 0.000 0.000 0.333 411 G C -1.468 173.540 174.900 0.181 0.000 1.143 411 G CA -0.661 44.500 45.100 0.102 0.000 0.914 411 G HN 0.420 nan 8.290 nan 0.000 0.480 412 V N 2.712 122.741 119.914 0.192 0.000 2.407 412 V HA 0.308 4.428 4.120 0.000 0.000 0.291 412 V C -0.671 175.521 176.094 0.164 0.000 1.018 412 V CA -0.750 61.694 62.300 0.239 0.000 0.842 412 V CB 1.321 33.418 31.823 0.457 0.000 0.996 412 V HN 0.512 nan 8.190 nan 0.000 0.426 413 L N 5.159 126.448 121.223 0.110 0.000 2.276 413 L HA 0.648 4.988 4.340 0.000 0.000 0.286 413 L C 0.441 177.384 176.870 0.123 0.000 1.061 413 L CA 0.519 55.405 54.840 0.076 0.000 0.807 413 L CB 1.582 43.629 42.059 -0.021 0.000 1.177 413 L HN 0.855 nan 8.230 nan 0.000 0.429 414 S N 2.534 118.304 115.700 0.116 0.000 2.538 414 S HA 0.823 5.293 4.470 0.000 0.000 0.288 414 S C -0.890 173.762 174.600 0.086 0.000 1.108 414 S CA -0.824 57.430 58.200 0.091 0.000 0.971 414 S CB 2.045 65.356 63.200 0.185 0.000 1.041 414 S HN 0.381 nan 8.310 nan 0.000 0.483 415 V N 2.464 122.411 119.914 0.055 0.000 2.577 415 V HA 0.424 4.544 4.120 0.000 0.000 0.303 415 V C -0.846 175.263 176.094 0.024 0.000 1.042 415 V CA -0.664 61.669 62.300 0.054 0.000 0.872 415 V CB 1.534 33.403 31.823 0.077 0.000 0.998 415 V HN 1.124 nan 8.190 nan 0.000 0.423 416 D N 4.893 125.313 120.400 0.035 0.000 2.458 416 D HA 0.080 4.720 4.640 0.000 0.000 0.243 416 D C 0.694 176.997 176.300 0.005 0.000 1.146 416 D CA 0.155 54.169 54.000 0.022 0.000 0.877 416 D CB 1.393 42.213 40.800 0.033 0.000 1.176 416 D HN 0.654 nan 8.370 nan 0.000 0.461 417 L N 2.964 124.180 121.223 -0.012 0.000 2.653 417 L HA 0.033 4.373 4.340 0.000 0.000 0.232 417 L C 1.055 177.915 176.870 -0.017 0.000 1.169 417 L CA -0.222 54.605 54.840 -0.021 0.000 0.951 417 L CB -0.325 41.709 42.059 -0.042 0.000 1.181 417 L HN 0.278 nan 8.230 nan 0.000 0.460 421 V N 0.877 120.798 119.914 0.012 0.000 3.544 421 V HA 0.241 4.361 4.120 0.000 0.000 0.304 421 V C 1.457 177.562 176.094 0.018 0.000 1.256 421 V CA 0.601 62.908 62.300 0.012 0.000 1.232 421 V CB -0.604 31.224 31.823 0.009 0.000 1.065 421 V HN 0.782 nan 8.190 nan 0.000 0.423 422 E N 1.260 121.471 120.200 0.020 0.000 2.499 422 E HA 0.256 4.606 4.350 0.000 0.000 0.207 422 E C 0.470 177.087 176.600 0.029 0.000 1.034 422 E CA -0.391 56.023 56.400 0.024 0.000 1.098 422 E CB -0.300 29.412 29.700 0.019 0.000 1.148 422 E HN 0.696 nan 8.360 nan 0.000 0.447 423 L N -0.875 120.366 121.223 0.031 0.000 2.536 423 L HA 0.169 4.509 4.340 0.000 0.000 0.294 423 L C 0.184 177.083 176.870 0.048 0.000 1.257 423 L CA 0.235 55.097 54.840 0.037 0.000 0.850 423 L CB 0.273 42.352 42.059 0.034 0.000 1.105 423 L HN -0.060 nan 8.230 nan 0.000 0.517 424 K N 2.622 123.053 120.400 0.051 0.000 2.550 424 K HA 0.497 4.817 4.320 0.000 0.000 0.252 424 K C -1.150 175.485 176.600 0.058 0.000 0.943 424 K CA -0.650 55.673 56.287 0.060 0.000 0.806 424 K CB 1.570 34.100 32.500 0.050 0.000 1.289 424 K HN 0.685 nan 8.250 nan 0.000 0.435 425 I N 4.679 125.287 120.570 0.063 0.000 2.505 425 I HA 0.052 4.223 4.170 0.000 0.000 0.287 425 I C 0.245 176.385 176.117 0.038 0.000 1.104 425 I CA 0.193 61.515 61.300 0.036 0.000 1.387 425 I CB 0.451 38.441 38.000 -0.017 0.000 1.404 425 I HN 0.379 nan 8.210 nan 0.000 0.528 426 K N 7.138 127.569 120.400 0.051 0.000 2.098 426 K HA 0.709 5.029 4.320 0.000 0.000 0.261 426 K C -0.642 175.990 176.600 0.053 0.000 0.987 426 K CA -0.615 55.705 56.287 0.055 0.000 0.916 426 K CB 1.825 34.369 32.500 0.074 0.000 1.039 426 K HN 0.470 nan 8.250 nan 0.000 0.455 427 I N 1.004 121.591 120.570 0.029 0.000 2.582 427 I HA 0.476 4.646 4.170 0.000 0.000 0.292 427 I C -0.884 175.207 176.117 -0.042 0.000 1.066 427 I CA -0.956 60.348 61.300 0.007 0.000 1.053 427 I CB 2.165 40.153 38.000 -0.021 0.000 1.241 427 I HN 0.625 nan 8.210 nan 0.000 0.421 428 A N 3.886 126.662 122.820 -0.073 0.000 2.435 428 A HA 0.933 5.253 4.320 0.000 0.000 0.304 428 A C -0.631 176.638 177.584 -0.525 0.000 1.064 428 A CA -0.470 51.400 52.037 -0.280 0.000 0.727 428 A CB 1.942 20.827 19.000 -0.192 0.000 1.284 428 A HN 0.777 nan 8.150 nan 0.000 0.415 429 S N 0.065 115.276 115.700 -0.815 0.000 2.596 429 S HA 0.946 5.416 4.470 0.000 0.000 0.270 429 S C -0.385 173.752 174.600 -0.772 0.000 1.155 429 S CA -0.135 57.619 58.200 -0.743 0.000 0.827 429 S CB 1.481 64.468 63.200 -0.356 0.000 1.130 429 S HN 2.408 nan 8.310 nan 0.000 0.467 430 G N 0.224 108.851 108.800 -0.287 0.000 2.632 430 G HA2 0.576 4.537 3.960 0.000 0.000 0.292 430 G HA3 0.576 4.537 3.960 0.000 0.000 0.292 430 G C -1.757 173.186 174.900 0.072 0.000 1.465 430 G CA -0.785 44.318 45.100 0.006 0.000 0.824 430 G HN 0.510 nan 8.290 nan 0.000 0.509 431 F N 0.079 120.209 119.950 0.300 0.000 2.370 431 F HA 0.793 5.321 4.527 0.000 0.000 0.324 431 F C 1.180 177.204 175.800 0.373 0.000 1.116 431 F CA 0.980 59.174 58.000 0.323 0.000 1.123 431 F CB 2.054 41.175 39.000 0.203 0.000 1.238 431 F HN 0.805 nan 8.300 nan 0.000 0.536 432 G N 0.263 109.476 108.800 0.688 0.000 2.664 432 G HA2 0.480 4.440 3.960 0.000 0.000 0.303 432 G HA3 0.480 4.440 3.960 0.000 0.000 0.303 432 G C -3.152 172.072 174.900 0.539 0.000 1.243 432 G CA -1.042 44.346 45.100 0.481 0.000 0.826 432 G HN 0.285 nan 8.290 nan 0.000 0.498 433 P HA 0.209 nan 4.420 nan 0.000 0.264 433 P C -0.117 177.457 177.300 0.457 0.000 1.179 433 P CA -0.338 63.008 63.100 0.410 0.000 0.763 433 P CB 0.338 32.230 31.700 0.321 0.000 0.806 434 L N 3.948 125.381 121.223 0.350 0.000 2.540 434 L HA -0.007 4.333 4.340 0.000 0.000 0.276 434 L C 0.517 177.548 176.870 0.268 0.000 1.212 434 L CA 0.483 55.505 54.840 0.303 0.000 0.893 434 L CB -0.909 41.327 42.059 0.296 0.000 1.138 434 L HN 0.314 nan 8.230 nan 0.000 0.491 435 I N 3.398 124.088 120.570 0.200 0.000 2.304 435 I HA 0.121 4.292 4.170 0.000 0.000 0.291 435 I C 1.175 177.462 176.117 0.282 0.000 1.018 435 I CA -0.149 61.242 61.300 0.151 0.000 1.260 435 I CB 1.032 39.044 38.000 0.021 0.000 1.390 435 I HN 0.742 nan 8.210 nan 0.000 0.475 436 T N 1.279 115.981 114.554 0.248 0.000 3.060 436 T HA 0.127 4.477 4.350 0.000 0.000 0.249 436 T C 0.400 175.301 174.700 0.336 0.000 1.079 436 T CA 0.263 62.566 62.100 0.339 0.000 1.013 436 T CB -0.140 68.918 68.868 0.317 0.000 0.975 436 T HN 0.701 nan 8.240 nan 0.000 0.518 437 H N -1.752 117.193 119.070 -0.209 0.000 2.981 437 H HA 0.548 5.104 4.556 0.000 0.000 0.327 437 H C -0.952 173.485 175.328 -1.486 0.000 1.342 437 H CA -1.013 54.593 56.048 -0.736 0.000 1.123 437 H CB 1.349 30.909 29.762 -0.336 0.000 1.851 437 H HN 0.111 nan 8.280 nan 0.000 0.531 438 G N 0.237 107.940 108.800 -1.828 0.000 4.519 438 G HA2 0.354 4.315 3.960 0.000 0.000 0.336 438 G HA3 0.354 4.315 3.960 0.000 0.000 0.336 438 G C -0.400 174.220 174.900 -0.466 0.000 1.491 438 G CA -0.400 43.978 45.100 -1.204 0.000 1.008 438 G HN 0.447 nan 8.290 nan 0.000 0.515 439 S N -0.091 115.450 115.700 -0.264 0.000 2.554 439 S HA 0.567 5.037 4.470 0.000 0.000 0.226 439 S C 0.815 175.359 174.600 -0.092 0.000 0.980 439 S CA 0.198 58.352 58.200 -0.078 0.000 0.939 439 S CB 0.741 63.984 63.200 0.072 0.000 0.832 439 S HN 1.304 nan 8.310 nan 0.000 0.486 440 G N 1.462 110.176 108.800 -0.144 0.000 2.301 440 G HA2 0.328 4.289 3.960 0.000 0.000 0.290 440 G HA3 0.328 4.289 3.960 0.000 0.000 0.290 440 G C -1.486 173.397 174.900 -0.029 0.000 1.669 440 G CA -0.901 44.112 45.100 -0.145 0.000 0.945 440 G HN 0.142 nan 8.290 nan 0.000 0.710 441 M N 2.266 121.917 119.600 0.084 0.000 2.182 441 M HA 0.403 4.883 4.480 0.000 0.000 0.266 441 M C -1.871 174.609 176.300 0.299 0.000 0.989 441 M CA -0.684 54.761 55.300 0.242 0.000 1.003 441 M CB 1.483 34.281 32.600 0.330 0.000 1.812 441 M HN 0.500 nan 8.290 nan 0.000 0.472 442 D N 4.379 124.908 120.400 0.215 0.000 2.269 442 D HA 0.631 5.271 4.640 0.000 0.000 0.244 442 D C -0.974 175.387 176.300 0.102 0.000 0.992 442 D CA -0.207 53.885 54.000 0.154 0.000 0.894 442 D CB 2.488 43.382 40.800 0.158 0.000 1.248 442 D HN 0.568 nan 8.370 nan 0.000 0.468 443 L N 1.398 122.556 121.223 -0.108 0.000 2.346 443 L HA 0.481 4.821 4.340 0.000 0.000 0.274 443 L C -1.161 175.493 176.870 -0.360 0.000 1.007 443 L CA -0.783 53.967 54.840 -0.149 0.000 0.818 443 L CB 1.169 43.039 42.059 -0.315 0.000 1.284 443 L HN 0.305 nan 8.230 nan 0.000 0.424 444 Y N 1.006 121.379 120.300 0.122 0.000 2.524 444 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 444 Y C -0.170 175.936 175.900 0.344 0.000 1.005 444 Y CA -0.935 57.285 58.100 0.199 0.000 1.025 444 Y CB 2.196 40.807 38.460 0.253 0.000 1.275 444 Y HN 0.383 nan 8.280 nan 0.000 0.460 445 K N 1.204 121.880 120.400 0.460 0.000 2.295 445 K HA 0.452 4.772 4.320 0.000 0.000 0.270 445 K C 0.033 176.817 176.600 0.307 0.000 1.011 445 K CA -0.032 56.473 56.287 0.363 0.000 0.953 445 K CB 0.607 33.244 32.500 0.227 0.000 0.956 445 K HN 0.752 nan 8.250 nan 0.000 0.477 446 S N 1.444 117.172 115.700 0.048 0.000 2.795 446 S HA 0.345 4.815 4.470 0.000 0.000 0.308 446 S C 0.595 175.156 174.600 -0.065 0.000 1.098 446 S CA -0.737 57.471 58.200 0.014 0.000 0.934 446 S CB 0.829 63.701 63.200 -0.546 0.000 1.300 446 S HN 0.589 nan 8.310 nan 0.000 0.566 447 N N 0.785 119.385 118.700 -0.167 0.000 2.207 447 N HA 0.023 4.763 4.740 0.000 0.000 0.182 447 N C -0.095 175.232 175.510 -0.304 0.000 1.020 447 N CA 0.896 53.794 53.050 -0.253 0.000 0.858 447 N CB -0.652 37.624 38.487 -0.352 0.000 0.991 447 N HN 0.621 nan 8.380 nan 0.000 0.427 448 H N 2.019 121.017 119.070 -0.120 0.000 2.683 448 H HA 0.130 4.686 4.556 0.000 0.000 0.339 448 H C 0.278 175.491 175.328 -0.192 0.000 1.081 448 H CA -0.150 55.815 56.048 -0.139 0.000 1.432 448 H CB 0.210 29.878 29.762 -0.156 0.000 1.462 448 H HN 0.159 nan 8.280 nan 0.000 0.557 449 N N 2.274 120.952 118.700 -0.038 0.000 2.492 449 N HA -0.092 4.649 4.740 0.000 0.000 0.260 449 N C 0.308 175.718 175.510 -0.167 0.000 1.215 449 N CA 0.007 52.989 53.050 -0.114 0.000 0.923 449 N CB 0.653 39.108 38.487 -0.053 0.000 1.092 449 N HN 0.657 nan 8.380 nan 0.000 0.448 450 N N -2.361 116.167 118.700 -0.287 0.000 2.965 450 N HA -0.197 4.543 4.740 0.000 0.000 0.232 450 N C -0.820 174.473 175.510 -0.361 0.000 0.913 450 N CA 0.701 53.593 53.050 -0.263 0.000 0.981 450 N CB -0.654 37.804 38.487 -0.047 0.000 1.077 450 N HN 0.423 nan 8.380 nan 0.000 0.589 451 V N 0.587 120.205 119.914 -0.494 0.000 2.443 451 V HA 0.607 4.727 4.120 0.000 0.000 0.293 451 V C -0.941 174.790 176.094 -0.606 0.000 1.021 451 V CA -0.664 61.371 62.300 -0.440 0.000 0.848 451 V CB 0.616 32.253 31.823 -0.310 0.000 0.998 451 V HN 0.139 nan 8.190 nan 0.000 0.424 452 Y N 4.327 124.474 120.300 -0.256 0.000 2.488 452 Y HA 0.642 5.193 4.550 0.001 0.000 0.325 452 Y C -0.100 175.641 175.900 -0.266 0.000 1.204 452 Y CA -0.621 57.342 58.100 -0.228 0.000 1.229 452 Y CB 1.273 39.650 38.460 -0.139 0.000 1.274 452 Y HN 0.651 nan 8.280 nan 0.000 0.493 453 W N 2.392 123.788 121.300 0.159 0.000 2.376 453 W HA 0.622 5.282 4.660 0.000 0.000 0.322 453 W C -0.882 175.711 176.519 0.123 0.000 1.160 453 W CA -0.538 56.849 57.345 0.070 0.000 1.218 453 W CB 0.999 30.497 29.460 0.063 0.000 1.205 453 W HN 0.177 nan 8.180 nan 0.000 0.559 454 L N 4.306 125.719 121.223 0.317 0.000 2.343 454 L HA 0.610 4.950 4.340 0.000 0.000 0.278 454 L C -0.062 176.950 176.870 0.237 0.000 0.996 454 L CA -0.327 54.653 54.840 0.233 0.000 0.831 454 L CB 1.168 43.301 42.059 0.123 0.000 1.232 454 L HN 0.502 nan 8.230 nan 0.000 0.413 455 T N 2.391 117.093 114.554 0.246 0.000 2.912 455 T HA 0.724 5.075 4.350 0.000 0.000 0.288 455 T C -0.453 174.346 174.700 0.165 0.000 1.030 455 T CA -0.652 61.559 62.100 0.185 0.000 1.020 455 T CB 1.813 70.767 68.868 0.144 0.000 1.056 455 T HN 0.423 nan 8.240 nan 0.000 0.480 456 I N 3.265 123.911 120.570 0.127 0.000 2.533 456 I HA 0.417 4.587 4.170 0.000 0.000 0.290 456 I C -2.316 173.856 176.117 0.091 0.000 1.056 456 I CA -2.778 58.576 61.300 0.090 0.000 1.057 456 I CB 2.921 40.959 38.000 0.062 0.000 1.240 456 I HN 0.517 nan 8.210 nan 0.000 0.423 457 P HA 0.231 nan 4.420 nan 0.000 0.272 457 P C -2.690 174.667 177.300 0.095 0.000 1.230 457 P CA -1.605 61.539 63.100 0.073 0.000 0.788 457 P CB -0.191 31.547 31.700 0.063 0.000 0.949 458 P HA 0.127 nan 4.420 nan 0.000 0.266 458 P C 0.395 177.587 177.300 -0.181 0.000 1.195 458 P CA 0.474 63.508 63.100 -0.110 0.000 0.768 458 P CB 0.259 31.864 31.700 -0.158 0.000 0.838 459 M N 2.934 122.323 119.600 -0.352 0.000 2.228 459 M HA 0.109 4.590 4.480 0.000 0.000 0.326 459 M C 0.275 176.408 176.300 -0.278 0.000 1.122 459 M CA -0.140 54.822 55.300 -0.562 0.000 1.161 459 M CB 0.421 32.633 32.600 -0.646 0.000 1.437 459 M HN 0.210 nan 8.290 nan 0.000 0.465 460 K N 3.140 123.410 120.400 -0.217 0.000 2.543 460 K HA -0.139 4.182 4.320 0.000 0.000 0.279 460 K C 0.243 176.771 176.600 -0.119 0.000 1.001 460 K CA 0.363 56.575 56.287 -0.125 0.000 1.088 460 K CB -0.189 32.263 32.500 -0.079 0.000 0.863 460 K HN 0.746 nan 8.250 nan 0.000 0.488 461 N N 0.262 118.902 118.700 -0.101 0.000 2.732 461 N HA -0.234 4.506 4.740 0.000 0.000 0.250 461 N C -0.530 174.886 175.510 -0.157 0.000 1.097 461 N CA 1.148 54.136 53.050 -0.104 0.000 0.812 461 N CB -0.856 37.582 38.487 -0.081 0.000 1.148 461 N HN 0.434 nan 8.380 nan 0.000 0.572 462 L N -1.016 120.094 121.223 -0.187 0.000 2.331 462 L HA 0.604 4.945 4.340 0.000 0.000 0.268 462 L C 1.449 178.193 176.870 -0.209 0.000 1.015 462 L CA -0.069 54.631 54.840 -0.234 0.000 0.807 462 L CB 1.429 43.331 42.059 -0.262 0.000 1.293 462 L HN -0.003 nan 8.230 nan 0.000 0.451 463 A N 1.213 123.896 122.820 -0.228 0.000 2.055 463 A HA 0.380 4.700 4.320 0.000 0.000 0.205 463 A C 0.473 177.868 177.584 -0.315 0.000 1.235 463 A CA 0.139 52.025 52.037 -0.251 0.000 0.822 463 A CB 0.327 19.186 19.000 -0.236 0.000 0.903 463 A HN 0.473 nan 8.150 nan 0.000 0.473 464 L N 0.030 121.057 121.223 -0.326 0.000 2.317 464 L HA 0.595 4.936 4.340 0.000 0.000 0.281 464 L C 0.990 177.663 176.870 -0.328 0.000 1.024 464 L CA -0.695 53.850 54.840 -0.491 0.000 0.810 464 L CB 1.688 43.412 42.059 -0.560 0.000 1.240 464 L HN 0.311 nan 8.230 nan 0.000 0.427 465 G N 1.621 110.206 108.800 -0.358 0.000 2.882 465 G HA2 0.542 4.502 3.960 0.000 0.000 0.164 465 G HA3 0.542 4.502 3.960 0.000 0.000 0.164 465 G C -0.802 174.134 174.900 0.060 0.000 1.429 465 G CA -0.208 44.840 45.100 -0.086 0.000 1.059 465 G HN 0.455 nan 8.290 nan 0.000 0.581 466 V N -1.072 118.950 119.914 0.180 0.000 2.851 466 V HA 0.693 4.814 4.120 0.000 0.000 0.307 466 V C -1.518 174.719 176.094 0.238 0.000 1.129 466 V CA -0.931 61.553 62.300 0.308 0.000 0.932 466 V CB 1.779 33.761 31.823 0.265 0.000 1.024 466 V HN 0.543 nan 8.190 nan 0.000 0.426 467 I N 6.398 127.100 120.570 0.219 0.000 2.411 467 I HA 0.555 4.725 4.170 0.000 0.000 0.284 467 I C -0.329 175.906 176.117 0.196 0.000 1.012 467 I CA -0.433 60.953 61.300 0.142 0.000 1.119 467 I CB 1.634 39.636 38.000 0.003 0.000 1.261 467 I HN 0.682 nan 8.210 nan 0.000 0.448 468 N N 3.345 122.155 118.700 0.184 0.000 2.741 468 N HA 0.546 5.286 4.740 0.000 0.000 0.310 468 N C -0.547 175.026 175.510 0.105 0.000 1.295 468 N CA -0.515 52.605 53.050 0.117 0.000 0.893 468 N CB 1.767 40.228 38.487 -0.042 0.000 1.247 468 N HN 0.330 nan 8.380 nan 0.000 0.596 469 T N 0.714 115.249 114.554 -0.031 0.000 2.887 469 T HA 0.575 4.925 4.350 0.000 0.000 0.288 469 T C -1.077 173.512 174.700 -0.184 0.000 1.021 469 T CA -0.412 61.593 62.100 -0.159 0.000 1.000 469 T CB 1.239 69.983 68.868 -0.207 0.000 1.034 469 T HN 0.271 nan 8.240 nan 0.000 0.467 470 L N 2.974 124.085 121.223 -0.188 0.000 2.376 470 L HA 0.605 4.946 4.340 0.000 0.000 0.275 470 L C -0.539 176.219 176.870 -0.187 0.000 0.987 470 L CA -0.374 54.345 54.840 -0.202 0.000 0.828 470 L CB 1.663 43.667 42.059 -0.092 0.000 1.249 470 L HN 0.625 nan 8.230 nan 0.000 0.409 471 E N 3.457 123.509 120.200 -0.247 0.000 2.113 471 E HA 0.097 4.447 4.350 0.000 0.000 0.273 471 E C -0.618 175.925 176.600 -0.096 0.000 0.924 471 E CA -0.341 55.965 56.400 -0.156 0.000 0.764 471 E CB 0.857 30.468 29.700 -0.149 0.000 1.104 471 E HN 0.831 nan 8.360 nan 0.000 0.406 472 W N 5.619 126.828 121.300 -0.152 0.000 2.588 472 W HA 0.295 4.955 4.660 0.000 0.000 0.277 472 W C -0.075 176.456 176.519 0.020 0.000 1.221 472 W CA 0.349 57.682 57.345 -0.020 0.000 1.355 472 W CB 0.606 30.122 29.460 0.093 0.000 1.083 472 W HN 0.411 nan 8.180 nan 0.000 0.581 473 I N 1.425 122.064 120.570 0.116 0.000 2.769 473 I HA 0.185 4.355 4.170 0.000 0.000 0.298 473 I C -1.273 174.837 176.117 -0.011 0.000 1.128 473 I CA -1.928 59.370 61.300 -0.004 0.000 1.031 473 I CB 2.718 40.735 38.000 0.029 0.000 1.235 473 I HN -0.338 nan 8.210 nan 0.000 0.423 474 P HA 0.066 nan 4.420 nan 0.000 0.226 474 P C 0.133 177.411 177.300 -0.037 0.000 1.161 474 P CA 0.718 63.793 63.100 -0.040 0.000 0.804 474 P CB 0.562 32.244 31.700 -0.031 0.000 0.829 475 R N -0.360 120.131 120.500 -0.016 0.000 2.589 475 R HA 0.419 4.759 4.340 0.000 0.000 0.293 475 R C -0.632 175.696 176.300 0.046 0.000 0.963 475 R CA -0.974 55.138 56.100 0.019 0.000 0.905 475 R CB 1.209 31.522 30.300 0.022 0.000 1.144 475 R HN -0.018 nan 8.270 nan 0.000 0.459 476 F N 3.028 122.957 119.950 -0.036 0.000 2.472 476 F HA 0.225 4.752 4.527 0.000 0.000 0.364 476 F C -0.193 175.621 175.800 0.023 0.000 1.090 476 F CA 0.262 58.261 58.000 -0.000 0.000 1.188 476 F CB 0.419 39.411 39.000 -0.013 0.000 1.105 476 F HN 0.216 nan 8.300 nan 0.000 0.536 477 K N 5.097 125.253 120.400 -0.407 0.000 2.589 477 K HA 0.459 4.780 4.320 0.000 0.000 0.253 477 K C -2.135 174.280 176.600 -0.308 0.000 0.974 477 K CA -0.541 55.628 56.287 -0.197 0.000 0.835 477 K CB 1.566 34.028 32.500 -0.064 0.000 1.272 477 K HN 0.353 nan 8.250 nan 0.000 0.444 478 V N 3.558 123.344 119.914 -0.213 0.000 2.394 478 V HA 0.604 4.724 4.120 0.000 0.000 0.282 478 V C -0.438 175.560 176.094 -0.160 0.000 1.031 478 V CA -0.468 61.672 62.300 -0.267 0.000 0.881 478 V CB 1.501 33.066 31.823 -0.429 0.000 0.982 478 V HN 0.841 nan 8.190 nan 0.000 0.451 479 S N 6.440 122.050 115.700 -0.150 0.000 2.600 479 S HA 0.663 5.133 4.470 0.000 0.000 0.300 479 S C -2.826 171.722 174.600 -0.088 0.000 1.087 479 S CA -1.183 56.957 58.200 -0.100 0.000 0.965 479 S CB 2.544 65.706 63.200 -0.063 0.000 1.089 479 S HN 0.640 nan 8.310 nan 0.000 0.496 480 P HA 0.307 nan 4.420 nan 0.000 0.290 480 P C -0.871 176.432 177.300 0.005 0.000 1.276 480 P CA -0.254 62.787 63.100 -0.098 0.000 0.808 480 P CB 1.176 32.672 31.700 -0.339 0.000 0.966 481 Y N 3.680 123.953 120.300 -0.045 0.000 2.817 481 Y HA 0.394 4.944 4.550 0.000 0.000 0.257 481 Y C 0.012 175.856 175.900 -0.093 0.000 1.055 481 Y CA 0.581 58.677 58.100 -0.007 0.000 1.319 481 Y CB 0.668 39.208 38.460 0.133 0.000 1.481 481 Y HN 0.146 nan 8.280 nan 0.000 0.471 482 L N -0.071 121.126 121.223 -0.044 0.000 2.434 482 L HA 0.253 4.594 4.340 0.000 0.000 0.260 482 L C -1.126 175.520 176.870 -0.372 0.000 0.983 482 L CA -1.056 53.508 54.840 -0.461 0.000 0.820 482 L CB 2.326 43.810 42.059 -0.959 0.000 1.361 482 L HN 0.242 nan 8.230 nan 0.000 0.410 483 F N -0.494 119.475 119.950 0.032 0.000 2.926 483 F HA -0.195 4.332 4.527 0.001 0.000 0.288 483 F C 0.450 176.296 175.800 0.076 0.000 0.756 483 F CA 0.725 58.746 58.000 0.035 0.000 1.292 483 F CB -2.657 36.347 39.000 0.007 0.000 1.482 483 F HN 0.593 nan 8.300 nan 0.000 0.400 484 T N -2.174 112.507 114.554 0.212 0.000 2.903 484 T HA 0.849 5.199 4.350 0.000 0.000 0.299 484 T C -0.428 174.393 174.700 0.202 0.000 1.093 484 T CA -0.353 61.875 62.100 0.213 0.000 1.002 484 T CB 2.707 71.706 68.868 0.219 0.000 1.127 484 T HN 0.967 nan 8.240 nan 0.000 0.488 485 V N -1.126 118.914 119.914 0.211 0.000 2.769 485 V HA 0.902 5.022 4.120 0.000 0.000 0.312 485 V C -2.907 173.282 176.094 0.158 0.000 1.061 485 V CA -2.935 59.472 62.300 0.177 0.000 0.931 485 V CB 1.712 33.603 31.823 0.113 0.000 1.010 485 V HN 0.905 nan 8.190 nan 0.000 0.433 486 P HA 0.420 nan 4.420 nan 0.000 0.277 486 P C -1.064 176.157 177.300 -0.132 0.000 1.240 486 P CA -0.249 62.709 63.100 -0.237 0.000 0.798 486 P CB 1.231 32.819 31.700 -0.187 0.000 0.979 487 I N 1.883 122.349 120.570 -0.174 0.000 2.378 487 I HA 0.284 4.455 4.170 0.000 0.000 0.291 487 I C 0.901 176.973 176.117 -0.074 0.000 0.992 487 I CA -1.089 60.161 61.300 -0.083 0.000 1.154 487 I CB 1.166 39.132 38.000 -0.057 0.000 1.315 487 I HN 0.223 nan 8.210 nan 0.000 0.448 488 K N 4.178 124.550 120.400 -0.045 0.000 2.295 488 K HA 0.029 4.349 4.320 0.000 0.000 0.270 488 K C 0.743 177.325 176.600 -0.029 0.000 1.011 488 K CA 0.109 56.376 56.287 -0.034 0.000 0.953 488 K CB 0.482 32.969 32.500 -0.021 0.000 0.956 488 K HN 0.662 nan 8.250 nan 0.000 0.477 489 E N 0.518 120.704 120.200 -0.023 0.000 2.476 489 E HA -0.290 4.060 4.350 0.000 0.000 0.251 489 E C -0.613 175.976 176.600 -0.018 0.000 1.130 489 E CA 0.728 57.117 56.400 -0.018 0.000 0.736 489 E CB -0.919 28.771 29.700 -0.016 0.000 1.298 489 E HN 0.644 nan 8.360 nan 0.000 0.400 490 A N -0.338 122.469 122.820 -0.021 0.000 2.551 490 A HA 0.582 4.902 4.320 0.000 0.000 0.252 490 A C 1.514 179.092 177.584 -0.010 0.000 1.199 490 A CA 1.044 53.070 52.037 -0.017 0.000 0.972 490 A CB 0.798 19.782 19.000 -0.026 0.000 1.153 490 A HN 1.155 nan 8.150 nan 0.000 0.559 491 G N -2.318 106.477 108.800 -0.008 0.000 2.179 491 G HA2 0.428 4.388 3.960 0.000 0.000 0.220 491 G HA3 0.428 4.388 3.960 0.000 0.000 0.220 491 G C 0.589 175.493 174.900 0.007 0.000 0.990 491 G CA 1.000 46.101 45.100 0.001 0.000 0.646 491 G HN 2.287 nan 8.290 nan 0.000 0.517 492 E N -1.046 119.151 120.200 -0.005 0.000 8.269 492 E HA 0.368 4.718 4.350 0.000 0.000 0.479 492 E C 0.553 177.171 176.600 0.030 0.000 1.009 492 E CA 1.248 57.650 56.400 0.003 0.000 1.890 492 E CB -1.584 nan 29.700 nan 0.000 0.983 492 E HN 2.042 nan 8.360 nan 0.000 0.262 493 D N -2.175 118.261 120.400 0.059 0.000 2.699 493 D HA -0.133 4.508 4.640 0.000 0.000 0.239 493 D C -0.280 176.128 176.300 0.180 0.000 1.136 493 D CA 1.985 56.107 54.000 0.203 0.000 0.668 493 D CB -1.381 39.526 40.800 0.179 0.000 1.060 493 D HN 1.840 nan 8.370 nan 0.000 0.429 494 c N 1.814 120.377 118.600 -0.062 0.000 2.364 494 c HA 0.788 5.358 4.570 0.000 0.000 0.324 494 c C -0.601 173.342 174.090 -0.245 0.000 1.234 494 c CA -0.474 55.850 56.329 -0.008 0.000 1.417 494 c CB 0.426 42.922 42.510 -0.024 0.000 2.101 494 c HN 0.411 nan 8.230 nan 0.000 0.466 495 H N 2.984 122.126 119.070 0.120 0.000 2.895 495 H HA 0.832 5.389 4.556 0.000 0.000 0.373 495 H C -0.242 175.174 175.328 0.147 0.000 1.174 495 H CA 0.181 56.301 56.048 0.121 0.000 1.144 495 H CB 1.875 31.711 29.762 0.124 0.000 1.793 495 H HN 0.972 nan 8.280 nan 0.000 0.551 496 A N 2.076 125.044 122.820 0.247 0.000 2.435 496 A HA 0.634 4.955 4.320 0.000 0.000 0.304 496 A C -2.816 174.898 177.584 0.217 0.000 1.064 496 A CA -1.904 50.260 52.037 0.212 0.000 0.727 496 A CB 1.279 20.363 19.000 0.141 0.000 1.284 496 A HN 0.495 nan 8.150 nan 0.000 0.415 497 P HA 0.198 nan 4.420 nan 0.000 0.272 497 P C 0.009 177.430 177.300 0.201 0.000 1.240 497 P CA 0.248 63.483 63.100 0.225 0.000 0.791 497 P CB 0.403 32.247 31.700 0.240 0.000 0.978 498 T N -0.903 113.762 114.554 0.185 0.000 2.743 498 T HA 0.252 4.603 4.350 0.000 0.000 0.293 498 T C -0.551 174.248 174.700 0.166 0.000 0.945 498 T CA -0.485 61.711 62.100 0.160 0.000 1.030 498 T CB -0.177 68.768 68.868 0.130 0.000 0.912 498 T HN 0.228 nan 8.240 nan 0.000 0.483 499 Y N 3.645 123.964 120.300 0.032 0.000 2.350 499 Y HA 0.629 5.179 4.550 0.000 0.000 0.340 499 Y C 0.172 176.069 175.900 -0.004 0.000 1.006 499 Y CA -0.039 58.067 58.100 0.010 0.000 1.166 499 Y CB 0.265 38.734 38.460 0.014 0.000 1.168 499 Y HN 1.060 nan 8.280 nan 0.000 0.502 506 G N 0.583 109.381 108.800 -0.003 0.000 3.873 506 G HA2 0.182 4.143 3.960 0.000 0.000 0.232 506 G HA3 0.182 4.143 3.960 0.000 0.000 0.232 506 G C -0.533 174.370 174.900 0.004 0.000 1.097 506 G CA -0.062 45.039 45.100 0.002 0.000 0.889 506 G HN 0.287 nan 8.290 nan 0.000 0.532 507 D N 0.568 120.968 120.400 0.001 0.000 2.329 507 D HA 0.331 4.971 4.640 0.000 0.000 0.246 507 D C -0.271 176.035 176.300 0.009 0.000 1.111 507 D CA -0.560 53.444 54.000 0.007 0.000 0.941 507 D CB 2.537 43.338 40.800 0.001 0.000 1.169 507 D HN -0.116 nan 8.370 nan 0.000 0.441 508 V N 1.001 120.930 119.914 0.025 0.000 2.235 508 V HA 0.091 4.211 4.120 0.000 0.000 0.266 508 V C 0.224 176.344 176.094 0.043 0.000 1.055 508 V CA -0.924 61.392 62.300 0.027 0.000 0.844 508 V CB 0.205 32.049 31.823 0.036 0.000 1.097 508 V HN 0.454 nan 8.190 nan 0.000 0.453 509 K N 3.628 124.036 120.400 0.013 0.000 2.383 509 K HA 0.421 4.741 4.320 0.000 0.000 0.286 509 K C -1.014 175.587 176.600 0.002 0.000 1.051 509 K CA 0.089 56.382 56.287 0.010 0.000 0.974 509 K CB 0.710 33.191 32.500 -0.031 0.000 0.968 509 K HN 0.459 nan 8.250 nan 0.000 0.475 510 L N 3.275 124.520 121.223 0.037 0.000 2.365 510 L HA 0.547 4.887 4.340 0.000 0.000 0.273 510 L C -1.147 175.727 176.870 0.007 0.000 1.000 510 L CA 0.138 54.982 54.840 0.007 0.000 0.819 510 L CB 2.236 44.295 42.059 0.000 0.000 1.284 510 L HN 0.695 nan 8.230 nan 0.000 0.418 511 S N 1.349 117.033 115.700 -0.026 0.000 2.526 511 S HA 0.697 5.168 4.470 0.000 0.000 0.293 511 S C -0.502 174.094 174.600 -0.008 0.000 1.092 511 S CA -0.575 57.611 58.200 -0.025 0.000 0.980 511 S CB 1.752 64.915 63.200 -0.063 0.000 1.048 511 S HN 0.814 nan 8.310 nan 0.000 0.483 512 S N 2.310 118.018 115.700 0.014 0.000 2.652 512 S HA 0.350 4.820 4.470 0.000 0.000 0.267 512 S C 0.154 174.788 174.600 0.057 0.000 1.201 512 S CA -0.883 57.343 58.200 0.044 0.000 0.996 512 S CB -0.059 63.185 63.200 0.074 0.000 1.054 512 S HN 0.797 nan 8.310 nan 0.000 0.561 513 N N 0.197 118.949 118.700 0.087 0.000 2.415 513 N HA 0.063 4.803 4.740 0.000 0.000 0.248 513 N C -0.701 174.876 175.510 0.110 0.000 1.271 513 N CA -0.433 52.677 53.050 0.101 0.000 0.913 513 N CB 0.198 38.766 38.487 0.135 0.000 1.129 513 N HN 0.733 nan 8.380 nan 0.000 0.444 514 L N 0.968 122.244 121.223 0.089 0.000 2.272 514 L HA 0.341 4.682 4.340 0.000 0.000 0.289 514 L C -0.984 175.918 176.870 0.054 0.000 1.032 514 L CA -0.806 54.053 54.840 0.032 0.000 0.810 514 L CB 0.997 42.988 42.059 -0.114 0.000 1.205 514 L HN 0.289 nan 8.230 nan 0.000 0.422 515 V N 6.253 126.194 119.914 0.045 0.000 2.394 515 V HA 0.334 4.455 4.120 0.000 0.000 0.282 515 V C 0.297 176.197 176.094 -0.324 0.000 1.031 515 V CA -0.673 61.559 62.300 -0.113 0.000 0.881 515 V CB 1.582 33.458 31.823 0.088 0.000 0.982 515 V HN 0.498 nan 8.190 nan 0.000 0.451 516 I N 6.046 126.052 120.570 -0.940 0.000 2.352 516 I HA 0.279 4.449 4.170 0.000 0.000 0.290 516 I C 0.062 175.968 176.117 -0.351 0.000 1.036 516 I CA 0.010 60.925 61.300 -0.641 0.000 1.336 516 I CB 1.037 38.594 38.000 -0.738 0.000 1.407 516 I HN 0.419 nan 8.210 nan 0.000 0.497 517 L N 8.975 130.109 121.223 -0.148 0.000 2.276 517 L HA 0.346 4.686 4.340 0.000 0.000 0.286 517 L C -1.816 175.050 176.870 -0.008 0.000 1.061 517 L CA -1.742 53.078 54.840 -0.032 0.000 0.807 517 L CB 0.820 42.875 42.059 -0.006 0.000 1.177 517 L HN 0.363 nan 8.230 nan 0.000 0.429 518 P HA 0.214 nan 4.420 nan 0.000 0.266 518 P C -0.146 177.186 177.300 0.054 0.000 1.195 518 P CA 0.150 63.296 63.100 0.076 0.000 0.768 518 P CB 1.154 32.913 31.700 0.100 0.000 0.838 519 G N 0.798 109.632 108.800 0.056 0.000 2.328 519 G HA2 0.044 4.004 3.960 0.000 0.000 0.295 519 G HA3 0.044 4.004 3.960 0.000 0.000 0.295 519 G C 0.218 175.144 174.900 0.043 0.000 1.413 519 G CA -0.251 44.873 45.100 0.039 0.000 0.817 519 G HN 0.446 nan 8.290 nan 0.000 0.546 520 Q N -0.761 119.058 119.800 0.031 0.000 2.135 520 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 520 Q C 0.348 176.384 176.000 0.059 0.000 0.981 520 Q CA 2.347 58.168 55.803 0.030 0.000 0.856 520 Q CB -0.108 28.646 28.738 0.027 0.000 0.902 520 Q HN 0.669 nan 8.270 nan 0.000 0.425 521 D N -0.984 119.458 120.400 0.070 0.000 2.523 521 D HA 0.177 4.817 4.640 0.000 0.000 0.236 521 D C -0.613 175.734 176.300 0.077 0.000 1.094 521 D CA -0.822 53.247 54.000 0.115 0.000 0.942 521 D CB 0.414 41.278 40.800 0.106 0.000 1.447 521 D HN 0.012 nan 8.370 nan 0.000 0.479 522 L N 0.692 121.968 121.223 0.089 0.000 2.700 522 L HA 0.014 4.354 4.340 0.000 0.000 0.276 522 L C -0.829 176.006 176.870 -0.059 0.000 1.200 522 L CA 1.317 56.068 54.840 -0.149 0.000 0.951 522 L CB -0.928 40.997 42.059 -0.223 0.000 1.226 522 L HN 0.523 nan 8.230 nan 0.000 0.489 523 Q N 5.981 125.713 119.800 -0.114 0.000 2.315 523 Q HA 0.535 4.875 4.340 0.000 0.000 0.273 523 Q C -1.579 174.415 176.000 -0.010 0.000 1.053 523 Q CA -0.611 55.155 55.803 -0.063 0.000 0.817 523 Q CB 2.688 31.375 28.738 -0.084 0.000 1.326 523 Q HN 0.616 nan 8.270 nan 0.000 0.423 524 Y N -1.461 118.822 120.300 -0.028 0.000 2.689 524 Y HA 0.874 5.425 4.550 0.000 0.000 0.333 524 Y C -1.848 174.051 175.900 -0.001 0.000 1.190 524 Y CA -1.333 56.729 58.100 -0.064 0.000 1.063 524 Y CB 1.178 39.586 38.460 -0.087 0.000 1.294 524 Y HN 0.460 nan 8.280 nan 0.000 0.466 525 V N 2.830 122.939 119.914 0.326 0.000 2.932 525 V HA 0.840 4.960 4.120 0.000 0.000 0.307 525 V C -1.920 174.378 176.094 0.340 0.000 1.147 525 V CA -0.481 61.970 62.300 0.252 0.000 0.951 525 V CB 1.792 33.697 31.823 0.135 0.000 1.031 525 V HN 1.371 nan 8.190 nan 0.000 0.426 526 L N 4.416 125.848 121.223 0.348 0.000 2.568 526 L HA 1.145 5.485 4.340 0.000 0.000 0.257 526 L C -0.807 176.209 176.870 0.243 0.000 1.024 526 L CA -0.086 54.913 54.840 0.265 0.000 0.854 526 L CB 1.626 43.806 42.059 0.201 0.000 1.460 526 L HN 1.092 nan 8.230 nan 0.000 0.409 527 A N 0.036 122.913 122.820 0.094 0.000 2.430 527 A HA 0.987 5.308 4.320 0.000 0.000 0.300 527 A C -0.497 177.083 177.584 -0.008 0.000 1.124 527 A CA 0.043 52.037 52.037 -0.073 0.000 0.766 527 A CB 1.714 20.432 19.000 -0.471 0.000 1.328 527 A HN 1.173 nan 8.150 nan 0.000 0.424 528 T N -2.425 112.135 114.554 0.010 0.000 2.901 528 T HA 0.627 4.977 4.350 0.000 0.000 0.293 528 T C -1.243 173.491 174.700 0.057 0.000 1.084 528 T CA -0.376 61.751 62.100 0.045 0.000 1.008 528 T CB 1.445 70.358 68.868 0.075 0.000 1.170 528 T HN 0.944 nan 8.240 nan 0.000 0.509 529 Y N 1.038 121.305 120.300 -0.056 0.000 2.628 529 Y HA 0.351 4.901 4.550 0.000 0.000 0.354 529 Y C -0.909 174.976 175.900 -0.025 0.000 1.061 529 Y CA -0.789 57.279 58.100 -0.054 0.000 1.251 529 Y CB 0.651 39.071 38.460 -0.067 0.000 1.098 529 Y HN 0.788 nan 8.280 nan 0.000 0.626 530 D N 3.439 123.828 120.400 -0.018 0.000 2.347 530 D HA 0.031 4.671 4.640 0.000 0.000 0.235 530 D C -0.114 176.161 176.300 -0.042 0.000 1.149 530 D CA 0.080 54.084 54.000 0.008 0.000 0.850 530 D CB 1.567 42.371 40.800 0.008 0.000 1.061 530 D HN 0.487 nan 8.370 nan 0.000 0.487 531 T N 2.592 117.165 114.554 0.031 0.000 3.058 531 T HA 0.169 4.520 4.350 0.000 0.000 0.249 531 T C -0.708 173.990 174.700 -0.004 0.000 0.949 531 T CA 0.259 62.371 62.100 0.020 0.000 1.204 531 T CB -0.551 68.365 68.868 0.079 0.000 0.963 531 T HN 0.196 nan 8.240 nan 0.000 0.634 532 S N 3.939 119.622 115.700 -0.028 0.000 2.603 532 S HA 0.404 4.874 4.470 0.000 0.000 0.274 532 S C -0.859 173.729 174.600 -0.020 0.000 1.168 532 S CA -1.004 57.186 58.200 -0.018 0.000 0.963 532 S CB 1.349 64.541 63.200 -0.013 0.000 1.078 532 S HN 0.496 nan 8.310 nan 0.000 0.477 533 R N 1.725 122.215 120.500 -0.016 0.000 2.351 533 R HA 0.338 4.678 4.340 0.000 0.000 0.321 533 R C 0.438 176.723 176.300 -0.024 0.000 1.182 533 R CA -0.244 55.848 56.100 -0.014 0.000 1.011 533 R CB -0.113 30.179 30.300 -0.014 0.000 1.048 533 R HN 0.467 nan 8.270 nan 0.000 0.490 534 V N 1.601 121.509 119.914 -0.011 0.000 3.432 534 V HA 0.160 4.280 4.120 0.000 0.000 0.290 534 V C -0.588 175.481 176.094 -0.042 0.000 1.591 534 V CA 0.112 62.360 62.300 -0.087 0.000 1.069 534 V CB 0.267 32.011 31.823 -0.132 0.000 0.892 534 V HN 0.708 nan 8.190 nan 0.000 0.436 538 V N 1.093 120.821 119.914 -0.309 0.000 2.364 538 V HA 0.493 4.613 4.120 0.000 0.000 0.272 538 V C -0.474 175.468 176.094 -0.254 0.000 1.036 538 V CA -0.264 61.852 62.300 -0.306 0.000 0.880 538 V CB 0.940 32.445 31.823 -0.529 0.000 0.991 538 V HN 0.667 nan 8.190 nan 0.000 0.460 539 V N 6.277 126.084 119.914 -0.178 0.000 2.417 539 V HA 0.447 4.567 4.120 0.000 0.000 0.291 539 V C -0.680 175.343 176.094 -0.118 0.000 1.024 539 V CA -0.824 61.432 62.300 -0.073 0.000 0.861 539 V CB 1.562 33.415 31.823 0.049 0.000 0.985 539 V HN 0.692 nan 8.190 nan 0.000 0.436 540 Y N 3.696 124.008 120.300 0.019 0.000 2.320 540 Y HA 0.555 5.105 4.550 0.001 0.000 0.324 540 Y C -0.455 175.339 175.900 -0.177 0.000 1.190 540 Y CA -0.194 57.935 58.100 0.048 0.000 1.215 540 Y CB 1.230 39.757 38.460 0.112 0.000 1.221 540 Y HN 0.521 nan 8.280 nan 0.000 0.486 541 Y N 0.987 121.385 120.300 0.163 0.000 2.326 541 Y HA 0.523 5.073 4.550 0.000 0.000 0.329 541 Y C -0.870 174.953 175.900 -0.127 0.000 0.973 541 Y CA -1.065 57.041 58.100 0.010 0.000 1.162 541 Y CB 1.487 39.975 38.460 0.047 0.000 1.147 541 Y HN 0.205 nan 8.280 nan 0.000 0.456 542 V N 4.805 124.494 119.914 -0.374 0.000 2.417 542 V HA 0.314 4.434 4.120 0.000 0.000 0.291 542 V C -0.968 174.821 176.094 -0.508 0.000 1.024 542 V CA -1.058 60.914 62.300 -0.546 0.000 0.861 542 V CB 1.224 32.425 31.823 -1.036 0.000 0.985 542 V HN 0.641 nan 8.190 nan 0.000 0.436 543 Y N 3.906 123.802 120.300 -0.674 0.000 2.509 543 Y HA 0.774 5.324 4.550 0.000 0.000 0.341 543 Y C 0.117 175.774 175.900 -0.406 0.000 1.038 543 Y CA -0.293 57.430 58.100 -0.628 0.000 1.089 543 Y CB 2.135 39.906 38.460 -1.149 0.000 1.241 543 Y HN 0.732 nan 8.280 nan 0.000 0.468 544 S N 4.168 119.090 115.700 -1.297 0.000 2.537 544 S HA 0.417 4.888 4.470 0.000 0.000 0.271 544 S C -2.776 171.195 174.600 -1.049 0.000 1.148 544 S CA -1.311 56.406 58.200 -0.806 0.000 0.868 544 S CB 1.970 64.946 63.200 -0.373 0.000 1.115 544 S HN 0.403 nan 8.310 nan 0.000 0.461 545 P HA -0.183 nan 4.420 nan 0.000 0.217 545 P C 1.558 178.761 177.300 -0.161 0.000 1.151 545 P CA 2.281 65.271 63.100 -0.183 0.000 0.849 545 P CB 0.021 31.724 31.700 0.005 0.000 0.787 546 S N -2.751 112.849 115.700 -0.167 0.000 2.427 546 S HA 0.147 4.617 4.470 0.000 0.000 0.224 546 S C 0.959 175.498 174.600 -0.102 0.000 1.047 546 S CA 0.012 58.157 58.200 -0.092 0.000 0.953 546 S CB -0.028 63.138 63.200 -0.056 0.000 0.824 546 S HN -0.039 nan 8.310 nan 0.000 0.502 547 R N 0.436 120.840 120.500 -0.161 0.000 2.771 547 R HA 0.694 5.035 4.340 0.000 0.000 0.274 547 R C -1.402 174.795 176.300 -0.171 0.000 0.987 547 R CA -0.285 55.754 56.100 -0.102 0.000 0.908 547 R CB 2.314 32.599 30.300 -0.025 0.000 1.213 547 R HN 0.476 nan 8.270 nan 0.000 0.468 548 S N 0.668 116.334 115.700 -0.057 0.000 2.607 548 S HA 0.816 5.286 4.470 0.000 0.000 0.273 548 S C -1.016 173.636 174.600 0.087 0.000 1.148 548 S CA -0.985 57.161 58.200 -0.089 0.000 0.833 548 S CB 1.661 64.831 63.200 -0.049 0.000 1.130 548 S HN 0.591 nan 8.310 nan 0.000 0.470 549 F N -1.399 118.556 119.950 0.009 0.000 2.779 549 F HA 0.897 5.424 4.527 0.000 0.000 0.316 549 F C -0.885 174.897 175.800 -0.031 0.000 1.164 549 F CA -0.805 57.196 58.000 0.001 0.000 0.924 549 F CB 1.028 40.019 39.000 -0.016 0.000 1.348 549 F HN 0.877 nan 8.300 nan 0.000 0.467 550 S N 0.194 116.041 115.700 0.246 0.000 2.599 550 S HA 0.752 5.223 4.470 0.000 0.000 0.287 550 S C -2.040 172.721 174.600 0.269 0.000 1.105 550 S CA -0.681 57.489 58.200 -0.051 0.000 0.899 550 S CB 2.176 65.082 63.200 -0.489 0.000 1.100 550 S HN 1.088 nan 8.310 nan 0.000 0.482 551 Y N 1.486 121.844 120.300 0.096 0.000 2.354 551 Y HA 0.587 5.138 4.550 0.000 0.000 0.330 551 Y C -1.597 174.446 175.900 0.238 0.000 1.011 551 Y CA -1.669 56.545 58.100 0.191 0.000 1.099 551 Y CB 1.388 39.976 38.460 0.214 0.000 1.179 551 Y HN 0.829 nan 8.280 nan 0.000 0.442 552 F N 7.951 127.538 119.950 -0.606 0.000 2.438 552 F HA 0.261 4.788 4.527 0.000 0.000 0.360 552 F C -0.999 174.536 175.800 -0.442 0.000 1.118 552 F CA -0.632 57.135 58.000 -0.388 0.000 1.164 552 F CB 0.059 38.884 39.000 -0.291 0.000 1.131 552 F HN 0.570 nan 8.300 nan 0.000 0.527 553 Y N 10.519 130.474 120.300 -0.575 0.000 2.674 553 Y HA 0.217 4.767 4.550 0.000 0.000 0.354 553 Y C -1.464 174.138 175.900 -0.497 0.000 1.089 553 Y CA -2.368 55.621 58.100 -0.186 0.000 1.444 553 Y CB 0.366 38.849 38.460 0.039 0.000 1.187 553 Y HN 0.500 nan 8.280 nan 0.000 0.523 554 P HA -0.181 nan 4.420 nan 0.000 0.216 554 P C 0.086 177.190 177.300 -0.327 0.000 1.153 554 P CA 1.044 63.968 63.100 -0.292 0.000 0.844 554 P CB 0.046 31.771 31.700 0.042 0.000 0.787 555 F N 1.573 121.014 119.950 -0.848 0.000 2.552 555 F HA 0.179 4.706 4.527 0.000 0.000 0.342 555 F C 1.362 177.029 175.800 -0.221 0.000 1.257 555 F CA -0.025 57.580 58.000 -0.657 0.000 1.058 555 F CB -0.668 37.762 39.000 -0.949 0.000 1.288 555 F HN -0.203 nan 8.300 nan 0.000 0.627 556 R N 2.865 123.343 120.500 -0.035 0.000 2.312 556 R HA 0.731 5.071 4.340 0.000 0.000 0.311 556 R C -0.276 175.998 176.300 -0.044 0.000 1.004 556 R CA -0.236 55.885 56.100 0.035 0.000 0.902 556 R CB 0.393 30.658 30.300 -0.058 0.000 1.073 556 R HN 0.476 nan 8.270 nan 0.000 0.457 557 L N 3.802 124.949 121.223 -0.127 0.000 2.770 557 L HA 0.760 5.101 4.340 0.000 0.000 0.229 557 L C -1.476 175.304 176.870 -0.150 0.000 1.173 557 L CA -1.546 53.155 54.840 -0.232 0.000 0.871 557 L CB -0.552 41.121 42.059 -0.643 0.000 1.682 557 L HN 0.774 nan 8.230 nan 0.000 0.523 558 P HA 0.180 nan 4.420 nan 0.000 0.263 558 P C -0.166 177.119 177.300 -0.024 0.000 1.247 558 P CA 0.414 63.482 63.100 -0.053 0.000 0.876 558 P CB -0.484 31.197 31.700 -0.032 0.000 0.928 559 I N 1.617 122.190 120.570 0.005 0.000 2.293 559 I HA 0.198 4.368 4.170 0.000 0.000 0.280 559 I C 0.418 176.566 176.117 0.053 0.000 1.075 559 I CA -0.771 60.572 61.300 0.072 0.000 1.702 559 I CB -0.628 37.422 38.000 0.084 0.000 1.477 559 I HN 0.133 nan 8.210 nan 0.000 0.733 560 K N 3.252 123.672 120.400 0.035 0.000 2.265 560 K HA 0.782 5.102 4.320 0.000 0.000 0.242 560 K C -0.013 176.608 176.600 0.035 0.000 1.137 560 K CA -0.462 55.843 56.287 0.030 0.000 1.082 560 K CB 0.545 33.056 32.500 0.018 0.000 1.731 560 K HN 0.664 nan 8.250 nan 0.000 0.392 561 G N 0.173 108.998 108.800 0.042 0.000 2.341 561 G HA2 0.123 4.083 3.960 0.000 0.000 0.293 561 G HA3 0.123 4.083 3.960 0.000 0.000 0.293 561 G C -1.712 173.205 174.900 0.027 0.000 1.298 561 G CA -0.966 44.152 45.100 0.031 0.000 0.868 561 G HN 0.114 nan 8.290 nan 0.000 0.540 562 V N 2.834 122.748 119.914 0.001 0.000 2.364 562 V HA 0.479 4.599 4.120 0.000 0.000 0.272 562 V C -1.683 174.352 176.094 -0.099 0.000 1.036 562 V CA -1.226 61.063 62.300 -0.019 0.000 0.880 562 V CB 1.444 33.261 31.823 -0.010 0.000 0.991 562 V HN 0.612 nan 8.190 nan 0.000 0.460 563 P HA 0.185 nan 4.420 nan 0.000 0.271 563 P C 0.437 177.594 177.300 -0.238 0.000 1.226 563 P CA 0.231 63.111 63.100 -0.367 0.000 0.765 563 P CB 1.019 32.288 31.700 -0.718 0.000 0.835 564 I N -0.389 120.035 120.570 -0.244 0.000 4.456 564 I HA 0.449 4.620 4.170 0.000 0.000 0.329 564 I C 0.285 176.307 176.117 -0.159 0.000 1.313 564 I CA 0.012 61.199 61.300 -0.188 0.000 1.205 564 I CB 0.710 38.567 38.000 -0.238 0.000 1.179 564 I HN 0.215 nan 8.210 nan 0.000 0.419 565 E N 1.600 121.697 120.200 -0.171 0.000 2.335 565 E HA 0.559 4.910 4.350 0.000 0.000 0.280 565 E C -2.167 174.385 176.600 -0.080 0.000 0.918 565 E CA -0.714 55.625 56.400 -0.103 0.000 0.765 565 E CB 3.085 32.739 29.700 -0.076 0.000 1.218 565 E HN 0.176 nan 8.360 nan 0.000 0.425 566 L N 3.590 124.795 121.223 -0.030 0.000 2.439 566 L HA 0.438 4.779 4.340 0.000 0.000 0.270 566 L C -1.481 175.434 176.870 0.076 0.000 0.972 566 L CA -0.090 54.761 54.840 0.018 0.000 0.836 566 L CB 1.784 43.837 42.059 -0.009 0.000 1.255 566 L HN 0.629 nan 8.230 nan 0.000 0.404 567 Q N 3.668 123.565 119.800 0.162 0.000 2.375 567 Q HA 0.862 5.202 4.340 0.000 0.000 0.271 567 Q C -1.771 174.422 176.000 0.323 0.000 1.074 567 Q CA -0.804 55.122 55.803 0.206 0.000 0.808 567 Q CB 2.645 31.485 28.738 0.171 0.000 1.327 567 Q HN 0.629 nan 8.270 nan 0.000 0.441 568 V N -0.111 119.986 119.914 0.305 0.000 2.971 568 V HA 0.763 4.883 4.120 0.000 0.000 0.309 568 V C -1.531 174.781 176.094 0.363 0.000 1.130 568 V CA -0.789 61.732 62.300 0.369 0.000 0.964 568 V CB 1.886 33.928 31.823 0.365 0.000 1.029 568 V HN 0.942 nan 8.190 nan 0.000 0.427 569 E N 2.191 122.632 120.200 0.402 0.000 2.275 569 E HA 0.768 5.118 4.350 0.000 0.000 0.270 569 E C -1.437 175.418 176.600 0.424 0.000 0.882 569 E CA -0.643 56.003 56.400 0.409 0.000 0.758 569 E CB 1.990 31.962 29.700 0.454 0.000 1.195 569 E HN 0.791 nan 8.360 nan 0.000 0.419 570 c N 2.165 121.005 118.600 0.400 0.000 2.994 570 c HA 0.857 5.427 4.570 0.000 0.000 0.304 570 c C -1.156 173.202 174.090 0.447 0.000 1.273 570 c CA -0.745 55.783 56.329 0.332 0.000 1.537 570 c CB 0.584 43.185 42.510 0.151 0.000 2.001 570 c HN 0.864 nan 8.230 nan 0.000 0.471 571 F N -1.677 118.393 119.950 0.199 0.000 2.713 571 F HA 0.671 5.198 4.527 0.000 0.000 0.311 571 F C -0.577 175.369 175.800 0.244 0.000 1.141 571 F CA -0.783 57.334 58.000 0.195 0.000 0.939 571 F CB 0.520 39.630 39.000 0.183 0.000 1.325 571 F HN 0.349 nan 8.300 nan 0.000 0.453 572 T N 1.626 116.362 114.554 0.303 0.000 2.856 572 T HA 0.397 4.747 4.350 0.000 0.000 0.292 572 T C -1.905 173.068 174.700 0.455 0.000 0.980 572 T CA 0.173 62.424 62.100 0.251 0.000 1.091 572 T CB 0.404 69.382 68.868 0.182 0.000 0.936 572 T HN 0.656 nan 8.240 nan 0.000 0.503 573 W N 3.760 125.173 121.300 0.188 0.000 3.615 573 W HA 0.350 5.011 4.660 0.001 0.000 0.319 573 W C -0.866 175.759 176.519 0.177 0.000 1.172 573 W CA -0.630 56.829 57.345 0.191 0.000 1.240 573 W CB 0.926 30.476 29.460 0.149 0.000 1.313 573 W HN 0.726 nan 8.180 nan 0.000 0.487 574 D N 4.571 124.765 120.400 -0.343 0.000 2.740 574 D HA -0.288 4.352 4.640 0.000 0.000 0.231 574 D C 0.686 176.974 176.300 -0.020 0.000 1.194 574 D CA 2.384 56.179 54.000 -0.342 0.000 0.673 574 D CB -0.522 39.854 40.800 -0.706 0.000 0.995 574 D HN 0.737 nan 8.370 nan 0.000 0.411 575 Q N -2.325 117.477 119.800 0.003 0.000 2.452 575 Q HA -0.280 4.061 4.340 0.000 0.000 0.248 575 Q C -0.284 175.735 176.000 0.031 0.000 0.874 575 Q CA 1.557 57.369 55.803 0.015 0.000 1.208 575 Q CB -0.825 27.901 28.738 -0.020 0.000 1.569 575 Q HN 0.627 nan 8.270 nan 0.000 0.579 576 K N 0.143 120.608 120.400 0.110 0.000 2.444 576 K HA 0.607 4.927 4.320 0.000 0.000 0.252 576 K C -1.070 175.528 176.600 -0.003 0.000 0.993 576 K CA -1.101 55.180 56.287 -0.010 0.000 0.847 576 K CB 1.507 33.948 32.500 -0.099 0.000 1.340 576 K HN -0.030 nan 8.250 nan 0.000 0.446 577 L N 1.969 123.078 121.223 -0.190 0.000 2.264 577 L HA 0.387 4.727 4.340 0.000 0.000 0.287 577 L C -1.704 174.921 176.870 -0.409 0.000 1.039 577 L CA -0.106 54.623 54.840 -0.185 0.000 0.829 577 L CB 0.077 42.062 42.059 -0.123 0.000 1.211 577 L HN 0.445 nan 8.230 nan 0.000 0.427 578 W N 4.870 125.861 121.300 -0.515 0.000 2.351 578 W HA 0.572 5.232 4.660 0.000 0.000 0.311 578 W C -0.281 175.886 176.519 -0.586 0.000 1.168 578 W CA -0.119 56.837 57.345 -0.647 0.000 1.200 578 W CB 1.401 30.309 29.460 -0.919 0.000 1.221 578 W HN 0.458 nan 8.180 nan 0.000 0.519 579 c N 3.596 122.060 118.600 -0.226 0.000 2.563 579 c HA 0.663 5.233 4.570 0.000 0.000 0.314 579 c C -0.129 173.977 174.090 0.028 0.000 1.199 579 c CA -1.127 55.152 56.329 -0.083 0.000 1.564 579 c CB 1.787 44.111 42.510 -0.310 0.000 2.173 579 c HN 0.672 nan 8.230 nan 0.000 0.485 580 R N 1.748 122.325 120.500 0.129 0.000 2.534 580 R HA 0.658 4.998 4.340 0.000 0.000 0.301 580 R C -0.914 175.369 176.300 -0.028 0.000 0.961 580 R CA -0.191 55.861 56.100 -0.080 0.000 0.871 580 R CB 0.909 31.119 30.300 -0.149 0.000 1.170 580 R HN 1.038 nan 8.270 nan 0.000 0.446 581 H N 1.184 120.108 119.070 -0.244 0.000 2.771 581 H HA 0.597 5.154 4.556 0.000 0.000 0.367 581 H C -1.521 173.476 175.328 -0.551 0.000 1.172 581 H CA -0.888 55.065 56.048 -0.158 0.000 1.186 581 H CB 1.248 30.961 29.762 -0.082 0.000 1.790 581 H HN 0.346 nan 8.280 nan 0.000 0.556 582 F N 0.292 120.304 119.950 0.104 0.000 2.579 582 F HA 0.371 4.898 4.527 0.000 0.000 0.325 582 F C -0.838 175.011 175.800 0.081 0.000 1.162 582 F CA -0.879 57.136 58.000 0.025 0.000 0.946 582 F CB 1.707 40.701 39.000 -0.009 0.000 1.211 582 F HN 0.718 nan 8.300 nan 0.000 0.447 583 C N 4.618 124.049 119.300 0.219 0.000 2.298 583 C HA 0.837 5.297 4.460 0.000 0.000 0.323 583 C C -0.420 174.605 174.990 0.058 0.000 1.284 583 C CA -0.521 58.563 59.018 0.110 0.000 1.577 583 C CB 0.150 27.965 27.740 0.126 0.000 2.249 583 C HN 0.601 nan 8.230 nan 0.000 0.497 584 V N 7.704 127.599 119.914 -0.031 0.000 2.370 584 V HA 0.476 4.596 4.120 0.000 0.000 0.279 584 V C -0.261 175.737 176.094 -0.161 0.000 1.029 584 V CA -0.337 61.926 62.300 -0.062 0.000 0.870 584 V CB 1.095 32.870 31.823 -0.080 0.000 0.984 584 V HN 0.645 nan 8.190 nan 0.000 0.451 585 L N 4.074 125.232 121.223 -0.109 0.000 2.330 585 L HA 0.853 5.193 4.340 0.000 0.000 0.271 585 L C 0.352 177.176 176.870 -0.078 0.000 1.013 585 L CA -0.330 54.438 54.840 -0.120 0.000 0.816 585 L CB 1.765 43.791 42.059 -0.055 0.000 1.287 585 L HN 0.717 nan 8.230 nan 0.000 0.435 586 A N 0.593 123.375 122.820 -0.062 0.000 2.304 586 A HA 0.520 4.840 4.320 0.000 0.000 0.323 586 A C -0.819 176.808 177.584 0.073 0.000 1.195 586 A CA -0.470 51.608 52.037 0.068 0.000 0.826 586 A CB 0.453 19.477 19.000 0.040 0.000 1.184 586 A HN 0.633 nan 8.150 nan 0.000 0.496 587 D N 2.265 122.726 120.400 0.102 0.000 2.352 587 D HA 0.275 4.916 4.640 0.000 0.000 0.245 587 D C 1.074 177.403 176.300 0.049 0.000 1.224 587 D CA 0.346 54.382 54.000 0.060 0.000 0.879 587 D CB 0.857 41.689 40.800 0.053 0.000 1.057 587 D HN 0.318 nan 8.370 nan 0.000 0.491 588 S N 3.222 118.945 115.700 0.037 0.000 2.370 588 S HA -0.215 4.256 4.470 0.000 0.000 0.226 588 S C 1.536 176.151 174.600 0.025 0.000 1.033 588 S CA 1.212 59.431 58.200 0.031 0.000 1.011 588 S CB -0.061 63.154 63.200 0.025 0.000 0.852 588 S HN 0.628 nan 8.310 nan 0.000 0.457 589 E N 1.271 121.484 120.200 0.022 0.000 2.021 589 E HA -0.109 4.241 4.350 0.000 0.000 0.200 589 E C 0.872 177.481 176.600 0.015 0.000 1.015 589 E CA 1.306 57.716 56.400 0.017 0.000 0.824 589 E CB -0.066 29.643 29.700 0.015 0.000 0.762 589 E HN 0.546 nan 8.360 nan 0.000 0.454 590 S N -0.425 115.285 115.700 0.017 0.000 2.542 590 S HA 0.556 5.027 4.470 0.000 0.000 0.293 590 S C 0.049 174.656 174.600 0.013 0.000 1.089 590 S CA -0.714 57.492 58.200 0.010 0.000 0.961 590 S CB 1.895 65.097 63.200 0.004 0.000 1.062 590 S HN 0.233 nan 8.310 nan 0.000 0.483 591 G N 0.677 109.477 108.800 0.000 0.000 2.272 591 G HA2 0.460 4.420 3.960 0.000 0.000 0.274 591 G HA3 0.460 4.420 3.960 0.000 0.000 0.274 591 G C 0.342 175.216 174.900 -0.043 0.000 1.136 591 G CA -0.059 45.032 45.100 -0.015 0.000 1.098 591 G HN 1.302 nan 8.290 nan 0.000 0.425 592 G N 2.555 111.347 108.800 -0.012 0.000 2.682 592 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 592 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 592 G C -1.358 173.632 174.900 0.150 0.000 1.396 592 G CA -0.887 44.202 45.100 -0.018 0.000 1.104 592 G HN 0.558 nan 8.290 nan 0.000 0.587 593 H N 1.396 120.472 119.070 0.010 0.000 2.556 593 H HA 0.533 5.089 4.556 0.001 0.000 0.310 593 H C -0.312 175.030 175.328 0.023 0.000 1.057 593 H CA -0.892 55.163 56.048 0.013 0.000 1.264 593 H CB 1.807 31.576 29.762 0.013 0.000 1.404 593 H HN 0.538 nan 8.280 nan 0.000 0.462 594 I N 2.596 123.251 120.570 0.143 0.000 2.378 594 I HA 0.256 4.426 4.170 0.000 0.000 0.291 594 I C -0.287 175.893 176.117 0.105 0.000 0.992 594 I CA -0.070 61.293 61.300 0.106 0.000 1.154 594 I CB 1.334 39.384 38.000 0.083 0.000 1.315 594 I HN 0.399 nan 8.210 nan 0.000 0.448 595 T N 6.977 121.603 114.554 0.119 0.000 2.744 595 T HA 0.299 4.649 4.350 0.000 0.000 0.291 595 T C -0.720 174.080 174.700 0.168 0.000 0.957 595 T CA 0.007 62.189 62.100 0.135 0.000 1.002 595 T CB 0.052 69.001 68.868 0.136 0.000 0.919 595 T HN 0.615 nan 8.240 nan 0.000 0.468 596 H N 1.449 120.564 119.070 0.075 0.000 2.502 596 H HA 0.735 5.291 4.556 0.000 0.000 0.338 596 H C -0.561 174.764 175.328 -0.005 0.000 1.155 596 H CA -0.474 55.610 56.048 0.060 0.000 1.237 596 H CB 1.426 31.246 29.762 0.098 0.000 1.534 596 H HN 0.546 nan 8.280 nan 0.000 0.523 597 S N 2.137 117.276 115.700 -0.934 0.000 2.536 597 S HA 0.733 5.203 4.470 0.000 0.000 0.271 597 S C -1.096 172.863 174.600 -1.069 0.000 1.134 597 S CA -0.014 57.589 58.200 -0.995 0.000 0.897 597 S CB 1.115 63.880 63.200 -0.726 0.000 1.094 597 S HN 1.155 nan 8.310 nan 0.000 0.473 598 G N 2.350 110.369 108.800 -1.301 0.000 2.733 598 G HA2 0.611 4.571 3.960 0.000 0.000 0.297 598 G HA3 0.611 4.571 3.960 0.000 0.000 0.297 598 G C -1.684 172.864 174.900 -0.587 0.000 1.422 598 G CA -0.564 44.108 45.100 -0.714 0.000 0.942 598 G HN 0.733 nan 8.290 nan 0.000 0.510 599 M N 1.978 121.486 119.600 -0.154 0.000 2.326 599 M HA 0.703 5.183 4.480 0.000 0.000 0.306 599 M C -1.358 174.983 176.300 0.068 0.000 1.054 599 M CA -0.757 54.506 55.300 -0.061 0.000 0.922 599 M CB 2.106 34.650 32.600 -0.095 0.000 1.632 599 M HN 0.370 nan 8.290 nan 0.000 0.436 600 V N 2.410 122.275 119.914 -0.081 0.000 2.789 600 V HA 0.814 4.934 4.120 0.000 0.000 0.311 600 V C 0.038 175.531 176.094 -1.001 0.000 1.073 600 V CA -0.850 61.150 62.300 -0.499 0.000 0.921 600 V CB 1.652 33.234 31.823 -0.402 0.000 1.009 600 V HN 0.964 nan 8.190 nan 0.000 0.426 601 G N 3.331 111.034 108.800 -1.827 0.000 2.415 601 G HA2 0.638 4.598 3.960 0.000 0.000 0.317 601 G HA3 0.638 4.598 3.960 0.000 0.000 0.317 601 G C -0.620 173.467 174.900 -1.355 0.000 1.152 601 G CA -0.647 42.941 45.100 -2.519 0.000 0.956 601 G HN 0.594 nan 8.290 nan 0.000 0.458 602 M N 2.433 121.433 119.600 -0.999 0.000 2.157 602 M HA 0.508 4.989 4.480 0.000 0.000 0.354 602 M C 0.558 176.538 176.300 -0.533 0.000 1.170 602 M CA -0.225 54.612 55.300 -0.772 0.000 1.060 602 M CB 1.922 34.157 32.600 -0.608 0.000 1.615 602 M HN 0.528 nan 8.290 nan 0.000 0.460 603 G N 1.751 110.267 108.800 -0.473 0.000 2.619 603 G HA2 0.628 4.588 3.960 0.000 0.000 0.296 603 G HA3 0.628 4.588 3.960 0.000 0.000 0.296 603 G C -1.298 173.420 174.900 -0.304 0.000 1.334 603 G CA -0.629 44.279 45.100 -0.320 0.000 0.934 603 G HN 0.485 nan 8.290 nan 0.000 0.476 604 V N 1.150 120.920 119.914 -0.240 0.000 2.455 604 V HA 0.493 4.613 4.120 0.000 0.000 0.273 604 V C 0.723 176.723 176.094 -0.156 0.000 1.045 604 V CA -0.044 62.123 62.300 -0.221 0.000 0.976 604 V CB 0.681 32.397 31.823 -0.179 0.000 0.993 604 V HN 0.756 nan 8.190 nan 0.000 0.475 605 S N 3.872 119.486 115.700 -0.144 0.000 2.759 605 S HA 0.885 5.356 4.470 0.000 0.000 0.310 605 S C -0.351 174.204 174.600 -0.076 0.000 1.123 605 S CA 0.033 58.175 58.200 -0.097 0.000 0.959 605 S CB 1.699 64.848 63.200 -0.085 0.000 1.172 605 S HN 1.192 nan 8.310 nan 0.000 0.539 606 C N 0.000 119.268 119.300 -0.054 0.000 2.653 606 C HA 0.000 4.460 4.460 0.000 0.000 0.325 606 C CA 0.000 58.992 59.018 -0.043 0.000 1.963 606 C CB 0.000 27.715 27.740 -0.042 0.000 2.134 606 C HN 0.000 nan 8.230 nan 0.000 0.568