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 3hv0_1_B DATA FIRST_RESID 220 DATA SEQUENCE NKLIDKFGCK LITKDMIERM ERLTGQKAHH FFRRNIFLSH RDFEKILDVY DATA SEQUENCE EKGELFYLYT GRGPSSESLH VGHLVPFLFT KYLQDTFKVP LVIQLTDDEK DATA SEQUENCE FIFKSNLTLE ETHNYAYENM KDIIACGFDP ELTFIFTNLE YIAELYPDIL DATA SEQUENCE RIEKKISCSQ IKSIFGFKDS CNVGKFAFPA VQAAPAFSSS FPHIFGGRTD DATA SEQUENCE IHCLVPHAID QDPYFRMVRD VAPRLGYLKP SSIHSIFLPS XXXXXXXXXX DATA SEQUENCE XXXNSSIFVN DNEESIRNKI MKYAFSGGQA TEEEQXXXGA NLDVDVSWQY DATA SEQUENCE LRFLMEDDEK LEEIGKKYSS GEMLSGEIKS ILVQELVKLT KNHQKNREAI DATA SEQUENCE NDDVIAKFTN KSREQLLK 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 220 N HA 0.000 nan 4.740 nan 0.000 0.220 220 N C 0.000 175.507 175.510 -0.005 0.000 1.280 220 N CA 0.000 53.053 53.050 0.004 0.000 0.885 220 N CB 0.000 38.490 38.487 0.005 0.000 1.341 221 K N 1.029 121.419 120.400 -0.018 0.000 2.228 221 K HA 0.277 4.594 4.320 -0.005 0.000 0.202 221 K C 1.737 178.299 176.600 -0.064 0.000 1.051 221 K CA 1.115 57.381 56.287 -0.035 0.000 0.960 221 K CB -0.879 31.598 32.500 -0.038 0.000 0.743 221 K HN 0.279 nan 8.250 nan 0.000 0.458 222 L N -0.339 120.844 121.223 -0.067 0.000 2.156 222 L HA 0.119 4.456 4.340 -0.005 0.000 0.208 222 L C 2.607 179.448 176.870 -0.048 0.000 1.095 222 L CA 0.743 55.506 54.840 -0.128 0.000 0.770 222 L CB -0.222 41.781 42.059 -0.095 0.000 0.914 222 L HN 0.334 nan 8.230 nan 0.000 0.439 223 I N 0.841 121.428 120.570 0.029 0.000 2.454 223 I HA -0.289 3.878 4.170 -0.005 0.000 0.254 223 I C 2.414 178.569 176.117 0.063 0.000 1.156 223 I CA 1.693 63.042 61.300 0.083 0.000 1.433 223 I CB -0.269 37.768 38.000 0.062 0.000 1.082 223 I HN 0.380 nan 8.210 nan 0.000 0.432 224 D N 0.450 120.859 120.400 0.014 0.000 2.091 224 D HA -0.258 4.379 4.640 -0.005 0.000 0.199 224 D C 2.194 178.490 176.300 -0.007 0.000 0.980 224 D CA 1.354 55.357 54.000 0.005 0.000 0.831 224 D CB -0.395 40.398 40.800 -0.012 0.000 0.987 224 D HN 0.324 nan 8.370 nan 0.000 0.460 225 K N -1.483 118.877 120.400 -0.067 0.000 2.209 225 K HA -0.012 4.305 4.320 -0.005 0.000 0.204 225 K C 1.716 178.256 176.600 -0.100 0.000 1.048 225 K CA 0.902 57.118 56.287 -0.120 0.000 0.940 225 K CB -0.226 32.147 32.500 -0.212 0.000 0.729 225 K HN 0.315 nan 8.250 nan 0.000 0.451 226 F N 0.139 120.051 119.950 -0.065 0.000 2.187 226 F HA 0.156 4.680 4.527 -0.005 0.000 0.295 226 F C 1.533 177.301 175.800 -0.054 0.000 1.091 226 F CA 1.289 59.242 58.000 -0.079 0.000 1.308 226 F CB -0.229 38.708 39.000 -0.106 0.000 1.030 226 F HN 0.250 nan 8.300 nan 0.000 0.487 227 G N 0.022 108.918 108.800 0.161 0.000 2.356 227 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.233 227 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.233 227 G C -0.286 174.656 174.900 0.071 0.000 1.105 227 G CA -0.282 44.869 45.100 0.085 0.000 0.861 227 G HN 0.364 nan 8.290 nan 0.000 0.493 228 C N -0.164 119.187 119.300 0.084 0.000 2.351 228 C HA 0.861 5.318 4.460 -0.005 0.000 0.359 228 C C 0.816 175.811 174.990 0.008 0.000 1.193 228 C CA -0.832 58.222 59.018 0.060 0.000 2.270 228 C CB 1.486 29.312 27.740 0.144 0.000 2.369 228 C HN 0.605 nan 8.230 nan 0.000 0.553 229 K N 0.812 121.155 120.400 -0.095 0.000 2.118 229 K HA 0.619 4.936 4.320 -0.005 0.000 0.254 229 K C -0.690 175.910 176.600 0.001 0.000 0.961 229 K CA -0.575 55.665 56.287 -0.077 0.000 0.876 229 K CB 1.323 33.740 32.500 -0.138 0.000 1.077 229 K HN 0.494 nan 8.250 nan 0.000 0.440 230 L N 1.485 122.760 121.223 0.086 0.000 2.417 230 L HA 0.363 4.700 4.340 -0.005 0.000 0.268 230 L C 0.582 177.595 176.870 0.238 0.000 1.158 230 L CA 0.096 55.018 54.840 0.137 0.000 0.819 230 L CB 0.195 42.308 42.059 0.090 0.000 1.112 230 L HN 0.546 nan 8.230 nan 0.000 0.458 231 I N 2.385 123.091 120.570 0.227 0.000 2.311 231 I HA 0.072 4.240 4.170 -0.005 0.000 0.297 231 I C 0.591 176.771 176.117 0.106 0.000 1.131 231 I CA -0.318 61.078 61.300 0.160 0.000 1.289 231 I CB -0.228 37.844 38.000 0.120 0.000 1.446 231 I HN 0.717 nan 8.210 nan 0.000 0.524 232 T N 2.284 116.894 114.554 0.092 0.000 2.748 232 T HA 0.127 4.475 4.350 -0.005 0.000 0.304 232 T C 1.132 175.852 174.700 0.033 0.000 1.041 232 T CA -0.584 61.554 62.100 0.062 0.000 1.033 232 T CB 1.065 69.968 68.868 0.059 0.000 0.995 232 T HN 0.476 nan 8.240 nan 0.000 0.536 233 K N 0.496 120.911 120.400 0.025 0.000 2.147 233 K HA -0.112 4.206 4.320 -0.005 0.000 0.205 233 K C 1.762 178.356 176.600 -0.010 0.000 1.049 233 K CA 1.735 58.025 56.287 0.005 0.000 0.936 233 K CB -0.275 32.231 32.500 0.011 0.000 0.722 233 K HN 0.617 nan 8.250 nan 0.000 0.446 234 D N 0.598 120.999 120.400 0.002 0.000 2.178 234 D HA -0.136 4.501 4.640 -0.005 0.000 0.201 234 D C 1.729 178.021 176.300 -0.013 0.000 0.980 234 D CA 1.121 55.120 54.000 -0.003 0.000 0.842 234 D CB 0.026 40.831 40.800 0.008 0.000 0.948 234 D HN 0.132 nan 8.370 nan 0.000 0.472 235 M N -0.270 119.323 119.600 -0.012 0.000 2.123 235 M HA -0.022 4.455 4.480 -0.005 0.000 0.263 235 M C 1.972 178.244 176.300 -0.047 0.000 1.069 235 M CA 0.962 56.255 55.300 -0.013 0.000 1.133 235 M CB -0.008 32.589 32.600 -0.005 0.000 1.356 235 M HN 0.020 nan 8.290 nan 0.000 0.415 236 I N 0.672 121.174 120.570 -0.114 0.000 2.151 236 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 236 I C 2.894 178.916 176.117 -0.158 0.000 1.080 236 I CA 2.088 63.237 61.300 -0.252 0.000 1.339 236 I CB -0.869 37.002 38.000 -0.216 0.000 1.039 236 I HN 0.419 nan 8.210 nan 0.000 0.409 237 E N 0.905 121.055 120.200 -0.084 0.000 2.204 237 E HA -0.251 4.097 4.350 -0.005 0.000 0.194 237 E C 2.226 178.802 176.600 -0.041 0.000 0.989 237 E CA 1.355 57.724 56.400 -0.052 0.000 0.824 237 E CB -0.692 28.990 29.700 -0.030 0.000 0.756 237 E HN 0.492 nan 8.360 nan 0.000 0.477 238 R N -1.124 119.353 120.500 -0.037 0.000 2.073 238 R HA 0.062 4.399 4.340 -0.005 0.000 0.229 238 R C 2.594 178.886 176.300 -0.013 0.000 1.120 238 R CA 1.377 57.463 56.100 -0.023 0.000 0.967 238 R CB -0.265 30.017 30.300 -0.029 0.000 0.862 238 R HN 0.502 nan 8.270 nan 0.000 0.436 239 M N 0.761 120.353 119.600 -0.012 0.000 2.067 239 M HA -0.209 4.269 4.480 -0.005 0.000 0.260 239 M C 2.147 178.427 176.300 -0.032 0.000 1.069 239 M CA 1.961 57.275 55.300 0.023 0.000 1.117 239 M CB -0.301 32.354 32.600 0.091 0.000 1.334 239 M HN 0.213 nan 8.290 nan 0.000 0.407 240 E N 0.252 120.419 120.200 -0.055 0.000 2.097 240 E HA -0.318 4.029 4.350 -0.005 0.000 0.196 240 E C 2.073 178.656 176.600 -0.029 0.000 1.000 240 E CA 1.848 58.220 56.400 -0.046 0.000 0.804 240 E CB -0.241 29.431 29.700 -0.047 0.000 0.740 240 E HN 0.535 nan 8.360 nan 0.000 0.454 241 R N -0.014 120.475 120.500 -0.018 0.000 2.073 241 R HA -0.173 4.164 4.340 -0.005 0.000 0.234 241 R C 2.438 178.746 176.300 0.015 0.000 1.134 241 R CA 1.495 57.593 56.100 -0.003 0.000 0.952 241 R CB -0.253 30.045 30.300 -0.003 0.000 0.850 241 R HN 0.253 nan 8.270 nan 0.000 0.433 242 L N 0.645 121.888 121.223 0.033 0.000 2.162 242 L HA -0.026 4.311 4.340 -0.005 0.000 0.205 242 L C 2.367 179.302 176.870 0.109 0.000 1.086 242 L CA 2.172 57.070 54.840 0.097 0.000 0.778 242 L CB -0.424 41.733 42.059 0.163 0.000 0.928 242 L HN 0.464 nan 8.230 nan 0.000 0.446 243 T N -3.289 111.258 114.554 -0.012 0.000 2.770 243 T HA 0.083 4.430 4.350 -0.005 0.000 0.263 243 T C 1.475 176.137 174.700 -0.064 0.000 1.039 243 T CA 0.680 62.699 62.100 -0.137 0.000 1.142 243 T CB -0.856 67.797 68.868 -0.358 0.000 0.868 243 T HN 0.575 nan 8.240 nan 0.000 0.435 244 G N 1.082 109.856 108.800 -0.044 0.000 2.248 244 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.252 244 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.252 244 G C -0.359 174.519 174.900 -0.037 0.000 1.085 244 G CA 0.191 45.275 45.100 -0.027 0.000 0.845 244 G HN 0.936 nan 8.290 nan 0.000 0.494 245 Q N -0.949 118.826 119.800 -0.041 0.000 2.391 245 Q HA 0.414 4.751 4.340 -0.005 0.000 0.279 245 Q C -0.331 175.687 176.000 0.030 0.000 1.028 245 Q CA -0.970 54.829 55.803 -0.008 0.000 0.836 245 Q CB 1.380 30.105 28.738 -0.021 0.000 1.414 245 Q HN 0.243 nan 8.270 nan 0.000 0.397 246 K N 1.015 121.441 120.400 0.043 0.000 2.489 246 K HA 0.255 4.572 4.320 -0.005 0.000 0.278 246 K C -0.454 176.190 176.600 0.073 0.000 1.000 246 K CA 0.341 56.650 56.287 0.037 0.000 1.012 246 K CB 0.546 33.057 32.500 0.018 0.000 0.903 246 K HN 0.626 nan 8.250 nan 0.000 0.485 247 A N 3.961 126.808 122.820 0.045 0.000 2.462 247 A HA 0.003 4.320 4.320 -0.005 0.000 0.243 247 A C 0.000 177.592 177.584 0.012 0.000 1.076 247 A CA -0.164 51.919 52.037 0.077 0.000 0.773 247 A CB 0.087 19.084 19.000 -0.005 0.000 1.010 247 A HN 0.863 nan 8.150 nan 0.000 0.493 248 H N 1.523 120.430 119.070 -0.272 0.000 2.929 248 H HA -0.053 4.501 4.556 -0.005 0.000 0.358 248 H C 1.435 176.701 175.328 -0.104 0.000 1.111 248 H CA 1.197 56.948 56.048 -0.496 0.000 1.409 248 H CB 0.483 29.723 29.762 -0.871 0.000 1.373 248 H HN 0.942 nan 8.280 nan 0.000 0.610 249 H N 3.282 122.151 119.070 -0.334 0.000 2.521 249 H HA -0.108 4.445 4.556 -0.005 0.000 0.286 249 H C 1.399 176.864 175.328 0.228 0.000 1.034 249 H CA 0.467 56.490 56.048 -0.042 0.000 1.278 249 H CB -0.186 29.505 29.762 -0.118 0.000 1.386 249 H HN 0.377 nan 8.280 nan 0.000 0.567 250 F N 0.885 120.730 119.950 -0.175 0.000 2.333 250 F HA -0.041 4.483 4.527 -0.005 0.000 0.300 250 F C 1.793 177.437 175.800 -0.259 0.000 1.083 250 F CA 0.161 58.032 58.000 -0.215 0.000 1.395 250 F CB -0.860 37.998 39.000 -0.237 0.000 1.056 250 F HN 0.081 nan 8.300 nan 0.000 0.529 251 F N 0.061 120.106 119.950 0.158 0.000 2.094 251 F HA -0.024 4.500 4.527 -0.005 0.000 0.291 251 F C 2.438 178.260 175.800 0.035 0.000 1.109 251 F CA 0.901 58.943 58.000 0.069 0.000 1.221 251 F CB -0.875 38.168 39.000 0.072 0.000 1.014 251 F HN -0.264 nan 8.300 nan 0.000 0.473 252 R N 0.237 120.891 120.500 0.257 0.000 2.134 252 R HA -0.202 4.135 4.340 -0.005 0.000 0.248 252 R C 1.721 178.072 176.300 0.086 0.000 1.143 252 R CA 1.831 58.017 56.100 0.143 0.000 0.957 252 R CB -0.552 29.820 30.300 0.120 0.000 0.867 252 R HN 0.264 nan 8.270 nan 0.000 0.441 253 R N 0.530 121.063 120.500 0.054 0.000 2.388 253 R HA 0.083 4.420 4.340 -0.005 0.000 0.247 253 R C -0.439 175.792 176.300 -0.116 0.000 0.931 253 R CA -0.102 55.977 56.100 -0.036 0.000 1.082 253 R CB -0.022 30.233 30.300 -0.076 0.000 1.135 253 R HN 0.364 nan 8.270 nan 0.000 0.525 254 N N 0.455 119.112 118.700 -0.072 0.000 2.688 254 N HA -0.194 4.543 4.740 -0.005 0.000 0.258 254 N C 0.290 175.640 175.510 -0.267 0.000 1.016 254 N CA 0.302 53.286 53.050 -0.111 0.000 0.747 254 N CB -0.500 37.953 38.487 -0.057 0.000 0.895 254 N HN 0.231 nan 8.380 nan 0.000 0.543 255 I N -1.339 118.986 120.570 -0.407 0.000 2.729 255 I HA 0.066 4.233 4.170 -0.005 0.000 0.256 255 I C 0.708 176.378 176.117 -0.744 0.000 1.115 255 I CA 0.822 61.692 61.300 -0.716 0.000 1.446 255 I CB -0.320 36.977 38.000 -1.171 0.000 1.176 255 I HN 0.128 nan 8.210 nan 0.000 0.446 256 F N 3.526 123.070 119.950 -0.678 0.000 2.335 256 F HA 0.168 4.692 4.527 -0.005 0.000 0.365 256 F C 0.822 176.354 175.800 -0.447 0.000 1.122 256 F CA -0.494 57.087 58.000 -0.698 0.000 1.151 256 F CB 0.698 38.979 39.000 -1.199 0.000 1.282 256 F HN -0.070 nan 8.300 nan 0.000 0.513 257 L N -0.133 120.978 121.223 -0.186 0.000 2.701 257 L HA 0.409 4.746 4.340 -0.005 0.000 0.238 257 L C 0.322 177.202 176.870 0.016 0.000 1.106 257 L CA -0.170 54.631 54.840 -0.065 0.000 0.898 257 L CB -0.814 41.198 42.059 -0.079 0.000 1.188 257 L HN 0.327 nan 8.230 nan 0.000 0.508 258 S N -0.675 115.025 115.700 0.000 0.000 2.569 258 S HA 0.783 5.250 4.470 -0.005 0.000 0.280 258 S C -1.241 173.285 174.600 -0.123 0.000 1.111 258 S CA -0.359 57.884 58.200 0.072 0.000 0.887 258 S CB 1.153 64.483 63.200 0.216 0.000 1.095 258 S HN 0.737 nan 8.310 nan 0.000 0.476 259 H N 0.058 118.973 119.070 -0.258 0.000 3.017 259 H HA 0.716 5.269 4.556 -0.005 0.000 0.346 259 H C -1.344 173.903 175.328 -0.135 0.000 1.286 259 H CA -1.146 54.655 56.048 -0.411 0.000 1.120 259 H CB 0.985 30.641 29.762 -0.177 0.000 1.860 259 H HN 0.475 nan 8.280 nan 0.000 0.542 260 R N 1.221 121.632 120.500 -0.149 0.000 2.451 260 R HA 0.228 4.565 4.340 -0.005 0.000 0.307 260 R C -1.099 175.262 176.300 0.101 0.000 0.965 260 R CA -0.843 55.228 56.100 -0.048 0.000 0.865 260 R CB 1.090 31.430 30.300 0.066 0.000 1.174 260 R HN 0.841 nan 8.270 nan 0.000 0.455 261 D N 1.514 121.995 120.400 0.136 0.000 2.811 261 D HA -0.247 4.390 4.640 -0.005 0.000 0.231 261 D C 0.414 176.798 176.300 0.140 0.000 1.157 261 D CA 0.889 54.970 54.000 0.135 0.000 0.716 261 D CB -1.045 39.790 40.800 0.058 0.000 1.077 261 D HN 0.540 nan 8.370 nan 0.000 0.428 262 F N 1.593 121.635 119.950 0.155 0.000 2.216 262 F HA -0.197 4.327 4.527 -0.005 0.000 0.300 262 F C 2.283 177.990 175.800 -0.155 0.000 1.085 262 F CA 1.763 59.720 58.000 -0.071 0.000 1.326 262 F CB 0.223 39.137 39.000 -0.144 0.000 1.027 262 F HN 0.055 nan 8.300 nan 0.000 0.497 263 E N 1.287 121.416 120.200 -0.117 0.000 2.204 263 E HA -0.210 4.137 4.350 -0.005 0.000 0.195 263 E C 2.067 178.507 176.600 -0.267 0.000 0.990 263 E CA 1.730 58.003 56.400 -0.212 0.000 0.821 263 E CB -1.067 28.607 29.700 -0.042 0.000 0.750 263 E HN 0.450 nan 8.360 nan 0.000 0.477 264 K N 1.251 121.507 120.400 -0.241 0.000 2.057 264 K HA -0.034 4.283 4.320 -0.005 0.000 0.207 264 K C 2.268 178.574 176.600 -0.489 0.000 1.049 264 K CA 1.511 57.612 56.287 -0.310 0.000 0.931 264 K CB -0.895 31.448 32.500 -0.262 0.000 0.714 264 K HN 0.129 nan 8.250 nan 0.000 0.440 265 I N 1.217 121.411 120.570 -0.626 0.000 2.226 265 I HA -0.168 3.999 4.170 -0.005 0.000 0.245 265 I C 2.407 178.056 176.117 -0.780 0.000 1.100 265 I CA 0.981 61.742 61.300 -0.899 0.000 1.374 265 I CB -0.237 37.053 38.000 -1.183 0.000 1.057 265 I HN 0.245 nan 8.210 nan 0.000 0.413 266 L N -0.459 120.354 121.223 -0.683 0.000 2.093 266 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 266 L C 2.109 178.857 176.870 -0.203 0.000 1.085 266 L CA 0.974 55.582 54.840 -0.386 0.000 0.755 266 L CB -0.776 41.062 42.059 -0.370 0.000 0.904 266 L HN 0.217 nan 8.230 nan 0.000 0.435 267 D N 0.097 120.354 120.400 -0.240 0.000 2.092 267 D HA -0.172 4.465 4.640 -0.005 0.000 0.193 267 D C 2.353 178.572 176.300 -0.135 0.000 0.994 267 D CA 1.228 55.132 54.000 -0.160 0.000 0.828 267 D CB -0.237 40.462 40.800 -0.167 0.000 0.963 267 D HN 0.053 nan 8.370 nan 0.000 0.450 268 V N 0.196 119.986 119.914 -0.207 0.000 2.343 268 V HA -0.267 3.851 4.120 -0.005 0.000 0.247 268 V C 2.177 178.267 176.094 -0.008 0.000 1.051 268 V CA 1.427 63.646 62.300 -0.135 0.000 1.036 268 V CB -0.507 31.176 31.823 -0.234 0.000 0.654 268 V HN 0.216 nan 8.190 nan 0.000 0.451 269 Y N 1.406 121.629 120.300 -0.128 0.000 2.373 269 Y HA -0.100 4.447 4.550 -0.005 0.000 0.293 269 Y C 2.495 178.408 175.900 0.022 0.000 1.129 269 Y CA 1.648 59.760 58.100 0.019 0.000 1.226 269 Y CB -0.436 38.068 38.460 0.074 0.000 1.000 269 Y HN 0.393 nan 8.280 nan 0.000 0.549 270 E N 0.562 120.795 120.200 0.056 0.000 2.160 270 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 270 E C 1.897 178.465 176.600 -0.053 0.000 0.991 270 E CA 1.884 58.282 56.400 -0.002 0.000 0.810 270 E CB -1.126 28.568 29.700 -0.010 0.000 0.742 270 E HN 0.548 nan 8.360 nan 0.000 0.466 271 K N -0.482 119.884 120.400 -0.057 0.000 2.458 271 K HA 0.481 4.798 4.320 -0.005 0.000 0.194 271 K C 1.949 178.507 176.600 -0.069 0.000 1.024 271 K CA 1.059 57.315 56.287 -0.051 0.000 1.108 271 K CB -0.913 31.567 32.500 -0.032 0.000 0.846 271 K HN 1.490 nan 8.250 nan 0.000 0.518 272 G N 0.448 109.168 108.800 -0.133 0.000 2.184 272 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.264 272 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.264 272 G C -0.039 174.799 174.900 -0.102 0.000 0.975 272 G CA 0.363 45.369 45.100 -0.157 0.000 0.642 272 G HN 0.649 nan 8.290 nan 0.000 0.536 273 E N -0.272 119.903 120.200 -0.041 0.000 2.313 273 E HA 0.574 4.921 4.350 -0.005 0.000 0.272 273 E C -0.060 176.625 176.600 0.140 0.000 1.038 273 E CA -0.837 55.591 56.400 0.048 0.000 0.863 273 E CB 1.424 31.171 29.700 0.078 0.000 1.060 273 E HN 0.106 nan 8.360 nan 0.000 0.402 274 L N 2.506 123.822 121.223 0.156 0.000 2.399 274 L HA 0.432 4.769 4.340 -0.005 0.000 0.265 274 L C -0.267 176.781 176.870 0.296 0.000 1.089 274 L CA 0.091 55.049 54.840 0.197 0.000 0.802 274 L CB 0.216 42.342 42.059 0.112 0.000 1.180 274 L HN 0.510 nan 8.230 nan 0.000 0.454 275 F N -0.100 119.925 119.950 0.125 0.000 2.824 275 F HA 0.776 5.300 4.527 -0.005 0.000 0.330 275 F C -1.142 174.767 175.800 0.182 0.000 1.175 275 F CA -1.367 56.692 58.000 0.098 0.000 0.974 275 F CB 1.431 40.425 39.000 -0.010 0.000 1.430 275 F HN 0.413 nan 8.300 nan 0.000 0.507 276 Y N -0.023 120.325 120.300 0.081 0.000 2.581 276 Y HA 0.828 5.375 4.550 -0.005 0.000 0.345 276 Y C -1.990 174.000 175.900 0.150 0.000 1.036 276 Y CA -2.129 55.981 58.100 0.018 0.000 1.042 276 Y CB 1.262 39.815 38.460 0.155 0.000 1.289 276 Y HN 0.713 nan 8.280 nan 0.000 0.471 277 L N 3.368 124.676 121.223 0.141 0.000 2.322 277 L HA 0.456 4.793 4.340 -0.005 0.000 0.279 277 L C -1.234 175.758 176.870 0.203 0.000 1.036 277 L CA -1.025 53.869 54.840 0.089 0.000 0.807 277 L CB 1.392 43.499 42.059 0.080 0.000 1.226 277 L HN 0.746 nan 8.230 nan 0.000 0.433 278 Y N 1.900 122.183 120.300 -0.029 0.000 2.373 278 Y HA 0.661 5.207 4.550 -0.005 0.000 0.336 278 Y C -0.699 175.191 175.900 -0.017 0.000 0.979 278 Y CA -0.778 57.351 58.100 0.049 0.000 1.080 278 Y CB 2.036 40.567 38.460 0.118 0.000 1.190 278 Y HN 0.586 nan 8.280 nan 0.000 0.446 279 T N 3.223 117.709 114.554 -0.114 0.000 2.787 279 T HA 0.880 5.227 4.350 -0.005 0.000 0.297 279 T C -0.896 173.690 174.700 -0.190 0.000 1.221 279 T CA -0.094 61.800 62.100 -0.343 0.000 1.006 279 T CB 1.603 70.264 68.868 -0.344 0.000 1.328 279 T HN 1.149 nan 8.240 nan 0.000 0.509 280 G N 0.617 109.304 108.800 -0.190 0.000 2.721 280 G HA2 0.695 4.652 3.960 -0.005 0.000 0.296 280 G HA3 0.695 4.652 3.960 -0.005 0.000 0.296 280 G C -1.903 173.066 174.900 0.115 0.000 1.383 280 G CA -0.766 44.340 45.100 0.010 0.000 0.788 280 G HN 0.723 nan 8.290 nan 0.000 0.500 281 R N -1.041 119.539 120.500 0.134 0.000 2.561 281 R HA 0.596 4.934 4.340 -0.005 0.000 0.266 281 R C -0.575 175.737 176.300 0.020 0.000 1.091 281 R CA -0.040 56.128 56.100 0.114 0.000 0.927 281 R CB 1.286 31.695 30.300 0.183 0.000 1.240 281 R HN 1.123 nan 8.270 nan 0.000 0.449 282 G N 4.270 113.057 108.800 -0.022 0.000 2.377 282 G HA2 0.395 4.352 3.960 -0.005 0.000 0.316 282 G HA3 0.395 4.352 3.960 -0.005 0.000 0.316 282 G C -2.275 172.608 174.900 -0.027 0.000 1.115 282 G CA -1.498 43.590 45.100 -0.019 0.000 0.952 282 G HN 0.531 nan 8.290 nan 0.000 0.441 283 P HA 0.098 nan 4.420 nan 0.000 0.256 283 P C 0.772 178.183 177.300 0.185 0.000 1.688 283 P CA -0.176 62.966 63.100 0.070 0.000 1.162 283 P CB 0.554 32.321 31.700 0.112 0.000 1.870 284 S N 0.425 116.202 115.700 0.128 0.000 2.535 284 S HA 0.153 4.620 4.470 -0.005 0.000 0.214 284 S C 0.770 175.466 174.600 0.160 0.000 0.980 284 S CA -0.235 58.087 58.200 0.204 0.000 0.907 284 S CB -0.240 63.043 63.200 0.139 0.000 0.790 284 S HN 0.488 nan 8.310 nan 0.000 0.510 285 S N -0.094 115.551 115.700 -0.091 0.000 2.556 285 S HA 0.493 4.960 4.470 -0.005 0.000 0.271 285 S C 0.128 174.308 174.600 -0.700 0.000 1.135 285 S CA -0.770 57.164 58.200 -0.442 0.000 0.858 285 S CB 1.841 64.957 63.200 -0.140 0.000 1.114 285 S HN 0.081 nan 8.310 nan 0.000 0.468 286 E N 0.779 120.402 120.200 -0.962 0.000 2.204 286 E HA -0.002 4.345 4.350 -0.005 0.000 0.194 286 E C 0.416 176.822 176.600 -0.323 0.000 0.989 286 E CA 0.686 56.688 56.400 -0.663 0.000 0.824 286 E CB 0.166 29.557 29.700 -0.515 0.000 0.756 286 E HN 0.580 nan 8.360 nan 0.000 0.477 287 S N -0.511 115.009 115.700 -0.301 0.000 2.566 287 S HA 0.416 4.883 4.470 -0.005 0.000 0.298 287 S C -0.850 173.742 174.600 -0.013 0.000 1.083 287 S CA -0.930 57.194 58.200 -0.126 0.000 0.978 287 S CB 0.957 64.096 63.200 -0.102 0.000 1.073 287 S HN 0.055 nan 8.310 nan 0.000 0.491 288 L N 3.942 125.156 121.223 -0.015 0.000 2.426 288 L HA 0.344 4.681 4.340 -0.005 0.000 0.271 288 L C 0.479 177.410 176.870 0.103 0.000 1.169 288 L CA 0.482 55.313 54.840 -0.015 0.000 0.836 288 L CB 0.138 42.167 42.059 -0.050 0.000 1.112 288 L HN 0.741 nan 8.230 nan 0.000 0.465 289 H N 0.810 120.046 119.070 0.277 0.000 2.671 289 H HA 0.090 4.643 4.556 -0.005 0.000 0.372 289 H C 1.083 176.397 175.328 -0.024 0.000 1.227 289 H CA -0.650 55.377 56.048 -0.035 0.000 1.426 289 H CB 0.663 30.284 29.762 -0.235 0.000 1.480 289 H HN 0.389 nan 8.280 nan 0.000 0.611 290 V N 1.654 121.597 119.914 0.048 0.000 2.626 290 V HA -0.167 3.950 4.120 -0.005 0.000 0.252 290 V C 2.346 178.411 176.094 -0.048 0.000 1.067 290 V CA 2.055 64.358 62.300 0.005 0.000 1.081 290 V CB -0.888 30.946 31.823 0.018 0.000 0.686 290 V HN 1.062 nan 8.190 nan 0.000 0.468 291 G N -0.700 108.007 108.800 -0.154 0.000 2.422 291 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.218 291 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.218 291 G C 1.281 176.105 174.900 -0.127 0.000 1.146 291 G CA 0.830 45.757 45.100 -0.288 0.000 0.769 291 G HN 0.636 nan 8.290 nan 0.000 0.547 292 H N -0.366 118.765 119.070 0.102 0.000 2.524 292 H HA 0.211 4.764 4.556 -0.004 0.000 0.282 292 H C 2.293 177.799 175.328 0.297 0.000 1.016 292 H CA 0.080 56.242 56.048 0.191 0.000 1.270 292 H CB 0.116 29.978 29.762 0.167 0.000 1.394 292 H HN 0.240 nan 8.280 nan 0.000 0.568 293 L N -0.179 121.228 121.223 0.308 0.000 2.465 293 L HA -0.090 4.247 4.340 -0.005 0.000 0.224 293 L C 1.849 178.956 176.870 0.395 0.000 1.145 293 L CA 0.046 55.086 54.840 0.333 0.000 0.834 293 L CB 0.034 42.203 42.059 0.183 0.000 0.944 293 L HN 0.215 nan 8.230 nan 0.000 0.451 294 V N 0.742 120.858 119.914 0.336 0.000 2.295 294 V HA -0.152 3.965 4.120 -0.005 0.000 0.246 294 V C -0.237 176.170 176.094 0.522 0.000 1.049 294 V CA 1.960 64.518 62.300 0.429 0.000 1.024 294 V CB -1.208 30.723 31.823 0.179 0.000 0.648 294 V HN 0.364 nan 8.190 nan 0.000 0.447 295 P HA -0.029 nan 4.420 nan 0.000 0.220 295 P C 1.507 178.959 177.300 0.252 0.000 1.152 295 P CA 1.177 64.492 63.100 0.358 0.000 0.812 295 P CB -0.047 31.713 31.700 0.102 0.000 0.792 296 F N -0.650 119.502 119.950 0.337 0.000 2.113 296 F HA -0.079 4.445 4.527 -0.005 0.000 0.297 296 F C 2.284 178.266 175.800 0.304 0.000 1.103 296 F CA 1.216 59.436 58.000 0.366 0.000 1.248 296 F CB -1.291 37.912 39.000 0.339 0.000 0.999 296 F HN -0.240 nan 8.300 nan 0.000 0.475 297 L N -1.469 119.988 121.223 0.391 0.000 2.079 297 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 297 L C 2.398 179.293 176.870 0.042 0.000 1.081 297 L CA 1.284 56.230 54.840 0.177 0.000 0.752 297 L CB -0.695 41.477 42.059 0.189 0.000 0.896 297 L HN 0.142 nan 8.230 nan 0.000 0.433 298 F N 0.827 120.723 119.950 -0.090 0.000 2.163 298 F HA -0.180 4.344 4.527 -0.005 0.000 0.297 298 F C 2.496 178.208 175.800 -0.148 0.000 1.094 298 F CA 1.757 59.540 58.000 -0.361 0.000 1.290 298 F CB -0.376 38.420 39.000 -0.341 0.000 1.017 298 F HN -0.068 nan 8.300 nan 0.000 0.483 299 T N 0.609 115.188 114.554 0.041 0.000 2.788 299 T HA -0.199 4.148 4.350 -0.005 0.000 0.268 299 T C 2.126 176.919 174.700 0.155 0.000 1.044 299 T CA 1.324 63.462 62.100 0.063 0.000 1.139 299 T CB -0.277 68.706 68.868 0.191 0.000 0.867 299 T HN 0.120 nan 8.240 nan 0.000 0.454 300 K N 0.449 120.981 120.400 0.220 0.000 2.026 300 K HA -0.148 4.169 4.320 -0.005 0.000 0.208 300 K C 2.197 178.780 176.600 -0.028 0.000 1.048 300 K CA 1.402 57.726 56.287 0.061 0.000 0.929 300 K CB -0.484 31.844 32.500 -0.287 0.000 0.713 300 K HN 0.494 nan 8.250 nan 0.000 0.439 301 Y N 1.641 121.812 120.300 -0.214 0.000 2.165 301 Y HA -0.207 4.340 4.550 -0.005 0.000 0.286 301 Y C 1.967 177.710 175.900 -0.262 0.000 1.155 301 Y CA 1.597 59.545 58.100 -0.253 0.000 1.164 301 Y CB -0.456 37.777 38.460 -0.378 0.000 0.978 301 Y HN 0.000 nan 8.280 nan 0.000 0.513 302 L N 0.262 121.154 121.223 -0.552 0.000 2.131 302 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 302 L C 2.748 179.518 176.870 -0.168 0.000 1.092 302 L CA 1.804 56.394 54.840 -0.417 0.000 0.759 302 L CB -0.619 41.327 42.059 -0.188 0.000 0.903 302 L HN 0.351 nan 8.230 nan 0.000 0.435 303 Q N 0.040 119.788 119.800 -0.087 0.000 2.083 303 Q HA -0.203 4.134 4.340 -0.005 0.000 0.198 303 Q C 1.552 177.513 176.000 -0.066 0.000 0.969 303 Q CA 1.577 57.377 55.803 -0.004 0.000 0.838 303 Q CB 0.179 28.994 28.738 0.128 0.000 0.900 303 Q HN 0.448 nan 8.270 nan 0.000 0.436 304 D N -0.515 119.806 120.400 -0.130 0.000 2.178 304 D HA -0.093 4.544 4.640 -0.005 0.000 0.202 304 D C 1.613 177.772 176.300 -0.235 0.000 0.974 304 D CA 1.425 55.342 54.000 -0.140 0.000 0.841 304 D CB -0.137 40.593 40.800 -0.117 0.000 0.953 304 D HN 0.232 nan 8.370 nan 0.000 0.478 305 T N -0.510 113.774 114.554 -0.449 0.000 2.852 305 T HA 0.030 4.377 4.350 -0.005 0.000 0.256 305 T C 1.613 175.955 174.700 -0.598 0.000 1.038 305 T CA 0.515 62.237 62.100 -0.630 0.000 1.141 305 T CB -0.204 68.003 68.868 -1.101 0.000 0.869 305 T HN 0.111 nan 8.240 nan 0.000 0.439 306 F N 0.704 120.467 119.950 -0.313 0.000 2.698 306 F HA 0.370 4.894 4.527 -0.005 0.000 0.295 306 F C 1.227 176.956 175.800 -0.118 0.000 1.124 306 F CA -0.087 57.703 58.000 -0.350 0.000 1.426 306 F CB 0.145 38.897 39.000 -0.415 0.000 1.120 306 F HN -0.141 nan 8.300 nan 0.000 0.583 307 K N 1.603 122.021 120.400 0.030 0.000 3.162 307 K HA -0.149 4.169 4.320 -0.005 0.000 0.268 307 K C -0.733 175.876 176.600 0.015 0.000 1.062 307 K CA 0.471 56.777 56.287 0.032 0.000 0.769 307 K CB -1.379 31.159 32.500 0.064 0.000 1.274 307 K HN 0.234 nan 8.250 nan 0.000 0.478 308 V N -2.599 117.281 119.914 -0.056 0.000 2.994 308 V HA 0.734 4.851 4.120 -0.005 0.000 0.318 308 V C -2.345 173.714 176.094 -0.060 0.000 1.085 308 V CA -2.292 59.917 62.300 -0.152 0.000 0.998 308 V CB 1.554 33.045 31.823 -0.553 0.000 1.063 308 V HN -0.036 nan 8.190 nan 0.000 0.447 309 P HA 0.434 nan 4.420 nan 0.000 0.269 309 P C -0.992 176.364 177.300 0.092 0.000 1.215 309 P CA -0.053 63.073 63.100 0.044 0.000 0.780 309 P CB 0.634 32.376 31.700 0.071 0.000 0.898 310 L N 2.768 124.037 121.223 0.077 0.000 2.388 310 L HA 0.688 5.025 4.340 -0.005 0.000 0.264 310 L C -1.537 175.378 176.870 0.076 0.000 0.998 310 L CA -0.711 54.183 54.840 0.090 0.000 0.817 310 L CB 2.384 44.452 42.059 0.015 0.000 1.338 310 L HN 0.078 nan 8.230 nan 0.000 0.414 311 V N 5.725 125.716 119.914 0.128 0.000 2.577 311 V HA 0.571 4.688 4.120 -0.005 0.000 0.303 311 V C -0.607 175.616 176.094 0.215 0.000 1.042 311 V CA -0.275 62.102 62.300 0.128 0.000 0.872 311 V CB 1.865 33.654 31.823 -0.058 0.000 0.998 311 V HN 0.648 nan 8.190 nan 0.000 0.423 312 I N 4.941 125.542 120.570 0.052 0.000 2.447 312 I HA 0.467 4.634 4.170 -0.005 0.000 0.287 312 I C -0.419 175.391 176.117 -0.512 0.000 1.023 312 I CA -0.469 60.783 61.300 -0.079 0.000 1.083 312 I CB 1.992 39.923 38.000 -0.114 0.000 1.245 312 I HN 0.559 nan 8.210 nan 0.000 0.434 313 Q N 6.821 126.406 119.800 -0.358 0.000 2.314 313 Q HA 0.545 4.882 4.340 -0.005 0.000 0.259 313 Q C -1.667 174.154 176.000 -0.299 0.000 0.951 313 Q CA -0.724 54.664 55.803 -0.691 0.000 0.909 313 Q CB 1.598 30.297 28.738 -0.063 0.000 1.236 313 Q HN 0.618 nan 8.270 nan 0.000 0.444 314 L N 3.755 124.772 121.223 -0.344 0.000 2.257 314 L HA 0.289 4.627 4.340 -0.005 0.000 0.290 314 L C 0.595 177.467 176.870 0.004 0.000 1.044 314 L CA -0.353 54.413 54.840 -0.124 0.000 0.810 314 L CB 1.476 43.442 42.059 -0.155 0.000 1.193 314 L HN 0.697 nan 8.230 nan 0.000 0.425 315 T N -2.755 111.835 114.554 0.060 0.000 3.783 315 T HA 0.051 4.398 4.350 -0.005 0.000 0.262 315 T C 0.935 175.685 174.700 0.083 0.000 1.381 315 T CA -0.676 61.500 62.100 0.126 0.000 1.155 315 T CB -0.485 68.456 68.868 0.122 0.000 1.256 315 T HN 0.613 nan 8.240 nan 0.000 0.807 316 D N 1.973 122.446 120.400 0.122 0.000 2.178 316 D HA -0.223 4.414 4.640 -0.005 0.000 0.201 316 D C 1.352 177.727 176.300 0.126 0.000 0.980 316 D CA 1.274 55.350 54.000 0.126 0.000 0.842 316 D CB -0.216 40.688 40.800 0.173 0.000 0.948 316 D HN 0.642 nan 8.370 nan 0.000 0.472 317 D N 1.436 121.920 120.400 0.140 0.000 2.097 317 D HA -0.261 4.377 4.640 -0.005 0.000 0.195 317 D C 1.937 178.275 176.300 0.064 0.000 0.989 317 D CA 1.445 55.541 54.000 0.161 0.000 0.827 317 D CB -0.894 40.041 40.800 0.224 0.000 0.966 317 D HN 0.492 nan 8.370 nan 0.000 0.456 318 E N 0.556 120.618 120.200 -0.229 0.000 2.058 318 E HA -0.221 4.127 4.350 -0.005 0.000 0.194 318 E C 1.653 178.195 176.600 -0.096 0.000 0.997 318 E CA 1.099 57.145 56.400 -0.591 0.000 0.801 318 E CB 0.163 29.139 29.700 -1.206 0.000 0.746 318 E HN 0.027 nan 8.360 nan 0.000 0.450 319 K N 0.025 120.412 120.400 -0.022 0.000 2.186 319 K HA -0.069 4.248 4.320 -0.005 0.000 0.202 319 K C 1.895 178.567 176.600 0.120 0.000 1.052 319 K CA 0.509 56.835 56.287 0.065 0.000 0.965 319 K CB -0.519 32.025 32.500 0.073 0.000 0.746 319 K HN 0.220 nan 8.250 nan 0.000 0.457 320 F N 1.853 121.803 119.950 0.000 0.000 2.216 320 F HA -0.143 4.380 4.527 -0.007 0.000 0.300 320 F C 1.712 177.502 175.800 -0.016 0.000 1.085 320 F CA 0.985 58.980 58.000 -0.008 0.000 1.326 320 F CB 0.032 39.023 39.000 -0.016 0.000 1.027 320 F HN -0.172 nan 8.300 nan 0.000 0.497 321 I N -0.666 119.825 120.570 -0.131 0.000 2.277 321 I HA -0.200 3.967 4.170 -0.005 0.000 0.243 321 I C 1.911 177.819 176.117 -0.349 0.000 1.094 321 I CA 1.386 62.503 61.300 -0.305 0.000 1.393 321 I CB -1.310 36.600 38.000 -0.149 0.000 1.078 321 I HN 0.086 nan 8.210 nan 0.000 0.417 322 F N 0.816 120.636 119.950 -0.216 0.000 2.765 322 F HA 0.109 4.633 4.527 -0.004 0.000 0.302 322 F C 0.770 176.500 175.800 -0.117 0.000 1.111 322 F CA 0.398 58.300 58.000 -0.163 0.000 1.359 322 F CB 0.270 39.200 39.000 -0.117 0.000 1.097 322 F HN -0.207 nan 8.300 nan 0.000 0.577 323 K N 0.172 120.575 120.400 0.005 0.000 2.621 323 K HA 0.380 4.697 4.320 -0.005 0.000 0.233 323 K C 0.854 177.414 176.600 -0.065 0.000 0.972 323 K CA 0.290 56.581 56.287 0.006 0.000 0.988 323 K CB 1.070 33.608 32.500 0.062 0.000 1.187 323 K HN 0.097 nan 8.250 nan 0.000 0.471 324 S N 2.562 118.217 115.700 -0.075 0.000 2.392 324 S HA -0.230 4.238 4.470 -0.005 0.000 0.232 324 S C 1.262 175.834 174.600 -0.048 0.000 1.041 324 S CA 1.958 60.103 58.200 -0.091 0.000 1.026 324 S CB -0.480 62.683 63.200 -0.062 0.000 0.845 324 S HN 0.649 nan 8.310 nan 0.000 0.465 325 N N 0.870 119.566 118.700 -0.006 0.000 2.416 325 N HA 0.240 4.977 4.740 -0.005 0.000 0.215 325 N C -0.319 175.220 175.510 0.047 0.000 1.208 325 N CA 0.088 53.153 53.050 0.024 0.000 0.834 325 N CB -0.207 38.304 38.487 0.039 0.000 1.072 325 N HN 0.516 nan 8.380 nan 0.000 0.472 326 L N -0.362 120.890 121.223 0.049 0.000 2.393 326 L HA 0.511 4.848 4.340 -0.005 0.000 0.260 326 L C -0.126 176.889 176.870 0.241 0.000 1.002 326 L CA -0.788 54.114 54.840 0.103 0.000 0.818 326 L CB 2.347 44.476 42.059 0.116 0.000 1.369 326 L HN 0.091 nan 8.230 nan 0.000 0.412 327 T N -2.253 112.430 114.554 0.214 0.000 2.907 327 T HA 0.508 4.855 4.350 -0.005 0.000 0.290 327 T C 0.755 175.450 174.700 -0.009 0.000 1.066 327 T CA -0.847 61.391 62.100 0.229 0.000 1.012 327 T CB 1.529 70.428 68.868 0.052 0.000 1.184 327 T HN 0.442 nan 8.240 nan 0.000 0.522 328 L N 0.107 121.106 121.223 -0.374 0.000 2.179 328 L HA 0.087 4.424 4.340 -0.005 0.000 0.208 328 L C 2.936 179.694 176.870 -0.186 0.000 1.096 328 L CA 1.085 55.689 54.840 -0.395 0.000 0.779 328 L CB -0.377 41.304 42.059 -0.630 0.000 0.922 328 L HN 0.883 nan 8.230 nan 0.000 0.443 329 E N 0.668 120.769 120.200 -0.165 0.000 2.058 329 E HA -0.261 4.086 4.350 -0.005 0.000 0.194 329 E C 1.903 178.438 176.600 -0.107 0.000 0.997 329 E CA 1.568 57.909 56.400 -0.098 0.000 0.801 329 E CB 0.134 29.780 29.700 -0.089 0.000 0.746 329 E HN 0.512 nan 8.360 nan 0.000 0.450 330 E N -0.531 119.550 120.200 -0.198 0.000 2.047 330 E HA -0.131 4.216 4.350 -0.005 0.000 0.191 330 E C 2.100 178.342 176.600 -0.597 0.000 0.987 330 E CA 1.656 57.786 56.400 -0.449 0.000 0.799 330 E CB -0.034 29.360 29.700 -0.510 0.000 0.752 330 E HN 0.235 nan 8.360 nan 0.000 0.449 331 T N -0.121 114.254 114.554 -0.298 0.000 2.833 331 T HA -0.173 4.174 4.350 -0.005 0.000 0.269 331 T C 1.633 176.360 174.700 0.045 0.000 1.054 331 T CA 1.532 63.572 62.100 -0.100 0.000 1.135 331 T CB -0.268 68.620 68.868 0.033 0.000 0.869 331 T HN 0.249 nan 8.240 nan 0.000 0.466 332 H N 1.921 120.957 119.070 -0.056 0.000 2.333 332 H HA 0.051 4.605 4.556 -0.003 0.000 0.302 332 H C 2.205 177.592 175.328 0.098 0.000 1.075 332 H CA 1.397 57.464 56.048 0.032 0.000 1.348 332 H CB -0.232 29.517 29.762 -0.022 0.000 1.393 332 H HN 0.119 nan 8.280 nan 0.000 0.509 333 N N -0.230 118.478 118.700 0.013 0.000 2.120 333 N HA -0.174 4.563 4.740 -0.005 0.000 0.188 333 N C 1.631 177.242 175.510 0.168 0.000 1.024 333 N CA 1.162 54.230 53.050 0.030 0.000 0.852 333 N CB -0.598 37.909 38.487 0.033 0.000 1.003 333 N HN 0.395 nan 8.380 nan 0.000 0.424 334 Y N 1.378 121.683 120.300 0.008 0.000 2.224 334 Y HA -0.009 4.540 4.550 -0.001 0.000 0.289 334 Y C 2.447 178.330 175.900 -0.029 0.000 1.146 334 Y CA 0.234 58.327 58.100 -0.012 0.000 1.182 334 Y CB -1.134 37.323 38.460 -0.006 0.000 0.983 334 Y HN 0.019 nan 8.280 nan 0.000 0.524 335 A N -0.735 122.175 122.820 0.150 0.000 1.883 335 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 335 A C 2.096 179.644 177.584 -0.061 0.000 1.186 335 A CA 1.751 53.806 52.037 0.030 0.000 0.624 335 A CB -1.337 17.692 19.000 0.047 0.000 0.822 335 A HN 0.486 nan 8.150 nan 0.000 0.444 336 Y N -0.078 120.141 120.300 -0.135 0.000 2.263 336 Y HA -0.117 4.431 4.550 -0.003 0.000 0.292 336 Y C 2.651 178.499 175.900 -0.087 0.000 1.130 336 Y CA 1.318 59.340 58.100 -0.130 0.000 1.179 336 Y CB 0.150 38.514 38.460 -0.160 0.000 0.998 336 Y HN 0.294 nan 8.280 nan 0.000 0.532 337 E N 0.177 120.412 120.200 0.060 0.000 2.047 337 E HA -0.193 4.154 4.350 -0.005 0.000 0.191 337 E C 1.622 178.184 176.600 -0.062 0.000 0.987 337 E CA 1.001 57.403 56.400 0.003 0.000 0.799 337 E CB -0.652 29.055 29.700 0.010 0.000 0.752 337 E HN 0.637 nan 8.360 nan 0.000 0.449 338 N N 0.486 119.136 118.700 -0.083 0.000 2.137 338 N HA -0.156 4.581 4.740 -0.005 0.000 0.190 338 N C 1.982 177.371 175.510 -0.203 0.000 1.017 338 N CA 1.172 54.138 53.050 -0.140 0.000 0.859 338 N CB -0.171 38.233 38.487 -0.138 0.000 1.002 338 N HN 0.157 nan 8.380 nan 0.000 0.428 339 M N 1.004 120.459 119.600 -0.242 0.000 2.159 339 M HA -0.164 4.313 4.480 -0.005 0.000 0.263 339 M C 1.883 178.024 176.300 -0.265 0.000 1.063 339 M CA 1.513 56.627 55.300 -0.311 0.000 1.110 339 M CB -0.206 32.145 32.600 -0.414 0.000 1.374 339 M HN 0.067 nan 8.290 nan 0.000 0.411 340 K N 0.380 120.670 120.400 -0.183 0.000 2.032 340 K HA -0.167 4.151 4.320 -0.005 0.000 0.209 340 K C 1.533 178.054 176.600 -0.132 0.000 1.048 340 K CA 1.534 57.734 56.287 -0.145 0.000 0.927 340 K CB -0.309 32.142 32.500 -0.082 0.000 0.712 340 K HN 0.292 nan 8.250 nan 0.000 0.441 341 D N 0.918 121.279 120.400 -0.065 0.000 2.149 341 D HA -0.144 4.493 4.640 -0.005 0.000 0.198 341 D C 1.918 178.238 176.300 0.033 0.000 0.990 341 D CA 1.075 55.136 54.000 0.100 0.000 0.839 341 D CB -0.207 40.633 40.800 0.067 0.000 0.948 341 D HN 0.212 nan 8.370 nan 0.000 0.460 342 I N 0.542 121.003 120.570 -0.182 0.000 2.163 342 I HA -0.200 3.967 4.170 -0.005 0.000 0.240 342 I C 2.351 178.453 176.117 -0.025 0.000 1.081 342 I CA 0.715 61.868 61.300 -0.245 0.000 1.353 342 I CB -0.119 37.613 38.000 -0.447 0.000 1.054 342 I HN -0.089 nan 8.210 nan 0.000 0.407 343 I N 0.949 121.401 120.570 -0.197 0.000 2.361 343 I HA -0.262 3.905 4.170 -0.005 0.000 0.251 343 I C 2.597 178.636 176.117 -0.130 0.000 1.133 343 I CA 1.127 62.260 61.300 -0.277 0.000 1.413 343 I CB -0.442 37.193 38.000 -0.608 0.000 1.073 343 I HN 0.173 nan 8.210 nan 0.000 0.424 344 A N -0.436 122.291 122.820 -0.155 0.000 2.178 344 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 344 A C 2.191 179.697 177.584 -0.130 0.000 1.157 344 A CA 1.226 53.131 52.037 -0.219 0.000 0.689 344 A CB -1.049 17.620 19.000 -0.552 0.000 0.787 344 A HN 0.585 nan 8.150 nan 0.000 0.465 345 C N -1.352 117.898 119.300 -0.083 0.000 2.522 345 C HA 0.392 4.849 4.460 -0.005 0.000 0.271 345 C C 1.901 176.701 174.990 -0.317 0.000 1.425 345 C CA 0.360 59.278 59.018 -0.166 0.000 1.751 345 C CB -1.352 26.237 27.740 -0.253 0.000 1.775 345 C HN 1.111 nan 8.230 nan 0.000 0.557 346 G N 0.218 108.886 108.800 -0.220 0.000 2.165 346 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.226 346 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.226 346 G C -0.119 174.722 174.900 -0.098 0.000 1.035 346 G CA -0.601 44.428 45.100 -0.119 0.000 0.744 346 G HN 0.459 nan 8.290 nan 0.000 0.501 347 F N 0.533 120.571 119.950 0.147 0.000 2.496 347 F HA 0.356 4.880 4.527 -0.005 0.000 0.344 347 F C 1.063 177.028 175.800 0.274 0.000 1.155 347 F CA -0.097 58.031 58.000 0.213 0.000 1.302 347 F CB 0.604 39.767 39.000 0.272 0.000 1.159 347 F HN 0.058 nan 8.300 nan 0.000 0.595 348 D N 4.242 124.863 120.400 0.367 0.000 2.317 348 D HA 0.117 4.754 4.640 -0.005 0.000 0.252 348 D C -1.535 174.785 176.300 0.033 0.000 1.174 348 D CA -2.334 51.766 54.000 0.166 0.000 0.866 348 D CB 1.393 42.248 40.800 0.092 0.000 1.127 348 D HN 0.118 nan 8.370 nan 0.000 0.467 349 P HA -0.091 nan 4.420 nan 0.000 0.223 349 P C 0.890 177.985 177.300 -0.342 0.000 1.151 349 P CA 0.946 63.586 63.100 -0.767 0.000 0.787 349 P CB 0.188 31.308 31.700 -0.967 0.000 0.788 350 E N 0.344 120.436 120.200 -0.180 0.000 2.418 350 E HA -0.007 4.341 4.350 -0.005 0.000 0.197 350 E C 1.911 178.467 176.600 -0.074 0.000 1.026 350 E CA 0.669 57.002 56.400 -0.111 0.000 0.862 350 E CB -0.997 28.659 29.700 -0.074 0.000 0.799 350 E HN 0.279 nan 8.360 nan 0.000 0.518 351 L N -0.175 121.022 121.223 -0.043 0.000 2.858 351 L HA 0.208 4.545 4.340 -0.005 0.000 0.251 351 L C -0.061 176.823 176.870 0.022 0.000 1.149 351 L CA 0.192 55.029 54.840 -0.006 0.000 0.955 351 L CB 1.326 43.401 42.059 0.027 0.000 1.289 351 L HN 0.081 nan 8.230 nan 0.000 0.542 352 T N -0.030 114.544 114.554 0.034 0.000 2.841 352 T HA 0.376 4.723 4.350 -0.005 0.000 0.285 352 T C -1.226 173.586 174.700 0.186 0.000 0.991 352 T CA -0.255 61.911 62.100 0.111 0.000 0.966 352 T CB 2.069 71.082 68.868 0.242 0.000 0.962 352 T HN -0.100 nan 8.240 nan 0.000 0.438 353 F N 4.898 124.850 119.950 0.003 0.000 2.427 353 F HA 0.687 5.210 4.527 -0.005 0.000 0.348 353 F C -1.208 174.672 175.800 0.133 0.000 1.125 353 F CA -1.708 56.314 58.000 0.037 0.000 0.989 353 F CB 0.377 39.331 39.000 -0.077 0.000 1.165 353 F HN 0.441 nan 8.300 nan 0.000 0.442 354 I N 7.302 127.665 120.570 -0.344 0.000 2.562 354 I HA 0.584 4.751 4.170 -0.005 0.000 0.301 354 I C -1.079 174.702 176.117 -0.560 0.000 1.003 354 I CA -1.014 60.034 61.300 -0.420 0.000 1.127 354 I CB 1.898 39.753 38.000 -0.242 0.000 1.304 354 I HN 0.595 nan 8.210 nan 0.000 0.446 355 F N 1.219 120.837 119.950 -0.553 0.000 2.703 355 F HA 0.587 5.110 4.527 -0.006 0.000 0.308 355 F C -0.542 175.186 175.800 -0.119 0.000 1.126 355 F CA -0.914 56.857 58.000 -0.382 0.000 0.959 355 F CB 1.051 39.702 39.000 -0.583 0.000 1.297 355 F HN 0.455 nan 8.300 nan 0.000 0.441 356 T N -0.665 113.995 114.554 0.176 0.000 2.907 356 T HA 0.311 4.658 4.350 -0.005 0.000 0.284 356 T C 0.373 175.337 174.700 0.440 0.000 1.004 356 T CA -0.609 61.617 62.100 0.211 0.000 1.063 356 T CB 1.293 70.335 68.868 0.289 0.000 0.992 356 T HN 0.656 nan 8.240 nan 0.000 0.483 357 N N 1.208 120.132 118.700 0.374 0.000 2.166 357 N HA -0.036 4.701 4.740 -0.005 0.000 0.186 357 N C 1.800 177.492 175.510 0.303 0.000 1.019 357 N CA 0.895 54.190 53.050 0.407 0.000 0.856 357 N CB -0.553 38.151 38.487 0.361 0.000 0.993 357 N HN 0.617 nan 8.380 nan 0.000 0.426 358 L N 0.798 122.171 121.223 0.250 0.000 2.265 358 L HA -0.119 4.218 4.340 -0.005 0.000 0.215 358 L C 1.590 178.561 176.870 0.168 0.000 1.117 358 L CA 1.161 56.092 54.840 0.151 0.000 0.782 358 L CB -0.145 41.948 42.059 0.056 0.000 0.914 358 L HN 0.231 nan 8.230 nan 0.000 0.441 359 E N -2.044 118.327 120.200 0.286 0.000 2.431 359 E HA -0.084 4.263 4.350 -0.005 0.000 0.200 359 E C 0.757 177.558 176.600 0.336 0.000 0.995 359 E CA 0.150 56.725 56.400 0.292 0.000 0.915 359 E CB 0.476 30.392 29.700 0.361 0.000 0.930 359 E HN 0.318 nan 8.360 nan 0.000 0.496 360 Y N 0.040 120.467 120.300 0.211 0.000 2.557 360 Y HA 0.193 4.740 4.550 -0.005 0.000 0.247 360 Y C 1.412 177.345 175.900 0.054 0.000 1.164 360 Y CA -0.536 57.637 58.100 0.121 0.000 1.218 360 Y CB 0.303 38.790 38.460 0.045 0.000 1.210 360 Y HN -0.029 nan 8.280 nan 0.000 0.529 361 I N 0.847 121.461 120.570 0.073 0.000 2.264 361 I HA -0.247 3.920 4.170 -0.005 0.000 0.248 361 I C 2.267 178.320 176.117 -0.106 0.000 1.111 361 I CA 2.055 63.356 61.300 0.002 0.000 1.382 361 I CB -0.584 37.417 38.000 0.001 0.000 1.060 361 I HN 0.224 nan 8.210 nan 0.000 0.418 362 A N -0.196 122.542 122.820 -0.136 0.000 1.933 362 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 362 A C 2.167 179.639 177.584 -0.186 0.000 1.175 362 A CA 1.586 53.556 52.037 -0.111 0.000 0.628 362 A CB -0.623 18.330 19.000 -0.078 0.000 0.814 362 A HN 0.490 nan 8.150 nan 0.000 0.444 363 E N 0.076 120.002 120.200 -0.457 0.000 2.150 363 E HA -0.108 4.239 4.350 -0.005 0.000 0.193 363 E C 1.893 178.196 176.600 -0.495 0.000 0.985 363 E CA 0.873 56.890 56.400 -0.639 0.000 0.814 363 E CB -0.312 28.590 29.700 -1.329 0.000 0.752 363 E HN 0.692 nan 8.360 nan 0.000 0.466 364 L N -0.189 120.788 121.223 -0.411 0.000 2.418 364 L HA -0.076 4.261 4.340 -0.005 0.000 0.218 364 L C 2.350 179.237 176.870 0.028 0.000 1.125 364 L CA 0.243 54.987 54.840 -0.161 0.000 0.835 364 L CB -0.344 41.690 42.059 -0.042 0.000 0.953 364 L HN 0.050 nan 8.230 nan 0.000 0.454 365 Y N 2.009 122.244 120.300 -0.109 0.000 2.128 365 Y HA -0.147 4.401 4.550 -0.003 0.000 0.284 365 Y C -0.348 175.538 175.900 -0.022 0.000 1.154 365 Y CA 1.045 59.119 58.100 -0.043 0.000 1.149 365 Y CB -1.543 36.892 38.460 -0.041 0.000 0.976 365 Y HN 0.125 nan 8.280 nan 0.000 0.505 366 P HA -0.124 nan 4.420 nan 0.000 0.215 366 P C 1.227 178.502 177.300 -0.041 0.000 1.153 366 P CA 2.226 65.266 63.100 -0.100 0.000 0.853 366 P CB 0.065 31.731 31.700 -0.057 0.000 0.788 367 D N -1.303 119.117 120.400 0.034 0.000 2.234 367 D HA -0.010 4.627 4.640 -0.005 0.000 0.205 367 D C 1.960 178.338 176.300 0.129 0.000 0.962 367 D CA 0.627 54.705 54.000 0.130 0.000 0.855 367 D CB -0.453 40.483 40.800 0.225 0.000 0.951 367 D HN 0.184 nan 8.370 nan 0.000 0.500 368 I N 0.477 121.106 120.570 0.099 0.000 2.179 368 I HA -0.231 3.937 4.170 -0.005 0.000 0.242 368 I C 2.336 178.487 176.117 0.056 0.000 1.088 368 I CA 0.747 62.118 61.300 0.119 0.000 1.357 368 I CB -0.108 38.011 38.000 0.198 0.000 1.051 368 I HN -0.041 nan 8.210 nan 0.000 0.409 369 L N 0.079 121.263 121.223 -0.065 0.000 2.083 369 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 369 L C 2.740 179.573 176.870 -0.061 0.000 1.083 369 L CA 1.398 56.162 54.840 -0.127 0.000 0.752 369 L CB -0.531 41.336 42.059 -0.321 0.000 0.899 369 L HN 0.168 nan 8.230 nan 0.000 0.433 370 R N -0.087 120.386 120.500 -0.046 0.000 2.092 370 R HA -0.096 4.241 4.340 -0.005 0.000 0.231 370 R C 2.263 178.557 176.300 -0.010 0.000 1.119 370 R CA 1.238 57.308 56.100 -0.050 0.000 0.970 370 R CB -0.285 29.968 30.300 -0.078 0.000 0.864 370 R HN 0.313 nan 8.270 nan 0.000 0.440 371 I N 0.656 121.263 120.570 0.062 0.000 2.252 371 I HA -0.220 3.947 4.170 -0.005 0.000 0.245 371 I C 1.994 178.164 176.117 0.088 0.000 1.102 371 I CA 1.342 62.710 61.300 0.113 0.000 1.385 371 I CB -0.184 37.935 38.000 0.199 0.000 1.064 371 I HN 0.185 nan 8.210 nan 0.000 0.414 372 E N 0.721 120.965 120.200 0.074 0.000 2.110 372 E HA -0.257 4.091 4.350 -0.005 0.000 0.193 372 E C 2.072 178.703 176.600 0.051 0.000 0.988 372 E CA 0.929 57.374 56.400 0.075 0.000 0.804 372 E CB -0.043 29.702 29.700 0.074 0.000 0.745 372 E HN 0.328 nan 8.360 nan 0.000 0.458 373 K N 0.666 121.078 120.400 0.021 0.000 2.365 373 K HA -0.089 4.228 4.320 -0.005 0.000 0.199 373 K C 1.424 178.030 176.600 0.011 0.000 1.045 373 K CA 0.753 57.044 56.287 0.006 0.000 0.962 373 K CB 0.320 32.808 32.500 -0.020 0.000 0.759 373 K HN -0.136 nan 8.250 nan 0.000 0.469 374 K N 0.115 120.528 120.400 0.021 0.000 2.367 374 K HA 0.139 4.456 4.320 -0.005 0.000 0.194 374 K C -0.094 176.535 176.600 0.048 0.000 1.027 374 K CA 0.171 56.472 56.287 0.024 0.000 1.075 374 K CB 0.535 33.044 32.500 0.015 0.000 0.845 374 K HN 0.055 nan 8.250 nan 0.000 0.529 375 I N 1.277 121.887 120.570 0.067 0.000 2.404 375 I HA 0.039 4.206 4.170 -0.005 0.000 0.293 375 I C 0.351 176.519 176.117 0.086 0.000 0.992 375 I CA -0.516 60.836 61.300 0.086 0.000 1.149 375 I CB 1.787 39.859 38.000 0.120 0.000 1.315 375 I HN -0.087 nan 8.210 nan 0.000 0.446 376 S N 3.891 119.640 115.700 0.081 0.000 2.580 376 S HA 0.045 4.512 4.470 -0.005 0.000 0.274 376 S C 1.341 176.009 174.600 0.114 0.000 1.329 376 S CA -0.545 57.702 58.200 0.077 0.000 1.036 376 S CB 1.172 64.409 63.200 0.062 0.000 0.919 376 S HN 0.919 nan 8.310 nan 0.000 0.515 377 C N 2.919 122.278 119.300 0.100 0.000 2.413 377 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 377 C C 3.022 178.128 174.990 0.193 0.000 1.265 377 C CA 1.617 60.717 59.018 0.137 0.000 1.752 377 C CB -2.116 25.625 27.740 0.002 0.000 1.998 377 C HN 1.066 nan 8.230 nan 0.000 0.489 378 S N -0.101 115.673 115.700 0.124 0.000 2.399 378 S HA -0.247 4.220 4.470 -0.005 0.000 0.231 378 S C 1.801 176.473 174.600 0.119 0.000 1.022 378 S CA 1.680 59.951 58.200 0.119 0.000 0.983 378 S CB -0.731 62.513 63.200 0.074 0.000 0.803 378 S HN 0.810 nan 8.310 nan 0.000 0.480 379 Q N 0.381 120.248 119.800 0.111 0.000 2.124 379 Q HA 0.031 4.368 4.340 -0.005 0.000 0.202 379 Q C 1.968 178.044 176.000 0.127 0.000 0.977 379 Q CA 1.501 57.361 55.803 0.097 0.000 0.850 379 Q CB -0.383 28.409 28.738 0.091 0.000 0.901 379 Q HN 0.498 nan 8.270 nan 0.000 0.429 380 I N 0.854 121.548 120.570 0.207 0.000 2.127 380 I HA -0.309 3.858 4.170 -0.005 0.000 0.241 380 I C 1.886 178.085 176.117 0.137 0.000 1.075 380 I CA 1.625 63.080 61.300 0.258 0.000 1.334 380 I CB -0.362 37.865 38.000 0.378 0.000 1.040 380 I HN 0.088 nan 8.210 nan 0.000 0.405 381 K N -0.456 120.067 120.400 0.204 0.000 2.044 381 K HA -0.222 4.096 4.320 -0.005 0.000 0.210 381 K C 2.384 178.992 176.600 0.013 0.000 1.049 381 K CA 1.884 58.252 56.287 0.135 0.000 0.927 381 K CB -0.494 32.139 32.500 0.221 0.000 0.713 381 K HN 0.244 nan 8.250 nan 0.000 0.443 382 S N 0.618 116.333 115.700 0.025 0.000 2.399 382 S HA -0.094 4.373 4.470 -0.005 0.000 0.231 382 S C 1.850 176.390 174.600 -0.100 0.000 1.022 382 S CA 0.982 59.169 58.200 -0.022 0.000 0.983 382 S CB -0.075 63.124 63.200 -0.001 0.000 0.803 382 S HN 0.200 nan 8.310 nan 0.000 0.480 383 I N -0.916 119.564 120.570 -0.150 0.000 2.429 383 I HA 0.067 4.234 4.170 -0.005 0.000 0.247 383 I C 1.183 176.936 176.117 -0.607 0.000 1.099 383 I CA 0.889 61.969 61.300 -0.367 0.000 1.422 383 I CB -0.091 37.650 38.000 -0.431 0.000 1.112 383 I HN 0.261 nan 8.210 nan 0.000 0.430 384 F N 0.465 120.119 119.950 -0.494 0.000 2.749 384 F HA 0.324 4.849 4.527 -0.003 0.000 0.300 384 F C 1.691 177.107 175.800 -0.639 0.000 1.103 384 F CA 0.421 57.977 58.000 -0.739 0.000 1.342 384 F CB 0.049 38.194 39.000 -1.426 0.000 1.098 384 F HN 0.140 nan 8.300 nan 0.000 0.586 385 G N 0.440 109.070 108.800 -0.283 0.000 2.160 385 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.251 385 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.251 385 G C 0.226 175.157 174.900 0.052 0.000 1.008 385 G CA -0.308 44.739 45.100 -0.087 0.000 0.724 385 G HN 0.099 nan 8.290 nan 0.000 0.514 386 F N 0.347 120.310 119.950 0.022 0.000 2.456 386 F HA 0.666 5.191 4.527 -0.003 0.000 0.306 386 F C 0.872 176.713 175.800 0.069 0.000 1.278 386 F CA 0.010 57.972 58.000 -0.064 0.000 1.264 386 F CB 0.148 38.856 39.000 -0.487 0.000 1.253 386 F HN 0.524 nan 8.300 nan 0.000 0.554 387 K N -0.544 120.063 120.400 0.344 0.000 2.466 387 K HA 0.465 4.782 4.320 -0.005 0.000 0.260 387 K C 0.274 177.080 176.600 0.343 0.000 1.011 387 K CA -0.469 55.988 56.287 0.284 0.000 0.871 387 K CB 0.158 32.759 32.500 0.169 0.000 1.404 387 K HN 0.380 nan 8.250 nan 0.000 0.450 388 D N 0.116 120.650 120.400 0.224 0.000 2.182 388 D HA -0.121 4.516 4.640 -0.005 0.000 0.201 388 D C 1.750 178.119 176.300 0.116 0.000 0.986 388 D CA 2.224 56.309 54.000 0.142 0.000 0.847 388 D CB 0.117 40.957 40.800 0.066 0.000 0.942 388 D HN 0.498 nan 8.370 nan 0.000 0.467 389 S N -0.898 114.865 115.700 0.104 0.000 2.447 389 S HA -0.071 4.396 4.470 -0.005 0.000 0.233 389 S C 0.819 175.450 174.600 0.053 0.000 1.006 389 S CA 0.039 58.275 58.200 0.060 0.000 0.957 389 S CB -0.180 63.047 63.200 0.045 0.000 0.773 389 S HN 0.253 nan 8.310 nan 0.000 0.507 390 C N 3.365 122.725 119.300 0.100 0.000 2.676 390 C HA 0.253 4.710 4.460 -0.005 0.000 0.416 390 C C 0.722 175.738 174.990 0.043 0.000 1.299 390 C CA -0.934 58.092 59.018 0.013 0.000 2.048 390 C CB -0.741 26.946 27.740 -0.089 0.000 2.713 390 C HN 0.787 nan 8.230 nan 0.000 0.624 391 N N 0.953 119.592 118.700 -0.101 0.000 2.508 391 N HA 0.139 4.876 4.740 -0.005 0.000 0.264 391 N C 0.445 175.954 175.510 -0.001 0.000 1.216 391 N CA -0.420 52.582 53.050 -0.081 0.000 0.943 391 N CB 0.720 39.109 38.487 -0.165 0.000 1.113 391 N HN 0.413 nan 8.380 nan 0.000 0.447 392 V N 2.577 122.516 119.914 0.041 0.000 2.594 392 V HA -0.072 4.045 4.120 -0.005 0.000 0.253 392 V C 1.990 178.154 176.094 0.115 0.000 1.069 392 V CA 2.349 64.721 62.300 0.119 0.000 1.082 392 V CB -1.315 30.521 31.823 0.022 0.000 0.680 392 V HN 0.934 nan 8.190 nan 0.000 0.469 393 G N -0.288 108.511 108.800 -0.001 0.000 2.469 393 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.220 393 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.220 393 G C 1.619 176.474 174.900 -0.074 0.000 1.136 393 G CA 1.119 46.208 45.100 -0.019 0.000 0.759 393 G HN 0.548 nan 8.290 nan 0.000 0.562 394 K N -0.529 119.668 120.400 -0.338 0.000 2.097 394 K HA 0.023 4.341 4.320 -0.005 0.000 0.205 394 K C 2.182 178.598 176.600 -0.308 0.000 1.050 394 K CA 0.941 56.807 56.287 -0.701 0.000 0.938 394 K CB -0.266 31.348 32.500 -1.477 0.000 0.718 394 K HN 0.389 nan 8.250 nan 0.000 0.442 395 F N 0.805 120.698 119.950 -0.095 0.000 2.234 395 F HA -0.102 4.421 4.527 -0.006 0.000 0.299 395 F C 2.316 178.202 175.800 0.143 0.000 1.087 395 F CA 0.943 59.029 58.000 0.144 0.000 1.340 395 F CB -0.188 38.880 39.000 0.113 0.000 1.031 395 F HN 0.015 nan 8.300 nan 0.000 0.500 396 A N -1.269 121.728 122.820 0.294 0.000 2.169 396 A HA -0.031 4.286 4.320 -0.005 0.000 0.212 396 A C 1.770 179.510 177.584 0.260 0.000 1.153 396 A CA 0.305 52.489 52.037 0.244 0.000 0.756 396 A CB -0.950 18.175 19.000 0.207 0.000 0.813 396 A HN 0.408 nan 8.150 nan 0.000 0.471 397 F N 1.445 121.495 119.950 0.167 0.000 2.219 397 F HA 0.126 4.650 4.527 -0.005 0.000 0.294 397 F C -1.016 174.893 175.800 0.181 0.000 1.086 397 F CA 0.459 58.574 58.000 0.192 0.000 1.330 397 F CB -0.836 38.330 39.000 0.277 0.000 1.047 397 F HN 0.101 nan 8.300 nan 0.000 0.495 398 P HA -0.257 nan 4.420 nan 0.000 0.217 398 P C 1.583 178.809 177.300 -0.123 0.000 1.151 398 P CA 2.635 65.682 63.100 -0.089 0.000 0.849 398 P CB -0.380 31.211 31.700 -0.181 0.000 0.787 399 A N -0.859 121.936 122.820 -0.042 0.000 1.933 399 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 399 A C 2.298 179.862 177.584 -0.034 0.000 1.175 399 A CA 1.821 53.874 52.037 0.027 0.000 0.628 399 A CB -1.672 17.384 19.000 0.092 0.000 0.814 399 A HN 0.063 nan 8.150 nan 0.000 0.444 400 V N -0.275 119.539 119.914 -0.167 0.000 2.407 400 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 400 V C 2.653 178.635 176.094 -0.186 0.000 1.055 400 V CA 2.313 64.534 62.300 -0.132 0.000 1.049 400 V CB -0.782 30.995 31.823 -0.076 0.000 0.662 400 V HN 0.776 nan 8.190 nan 0.000 0.455 401 Q N -0.325 119.155 119.800 -0.533 0.000 2.187 401 Q HA -0.046 4.292 4.340 -0.005 0.000 0.199 401 Q C 2.194 178.199 176.000 0.009 0.000 0.957 401 Q CA 1.297 56.914 55.803 -0.310 0.000 0.857 401 Q CB -0.213 28.048 28.738 -0.796 0.000 0.929 401 Q HN 0.628 nan 8.270 nan 0.000 0.453 402 A N 0.630 123.435 122.820 -0.024 0.000 1.898 402 A HA -0.074 4.243 4.320 -0.005 0.000 0.216 402 A C 2.286 179.936 177.584 0.110 0.000 1.181 402 A CA 1.423 53.522 52.037 0.103 0.000 0.620 402 A CB -1.000 18.066 19.000 0.109 0.000 0.819 402 A HN 0.519 nan 8.150 nan 0.000 0.442 403 A N 0.311 123.199 122.820 0.113 0.000 1.948 403 A HA -0.092 4.225 4.320 -0.005 0.000 0.220 403 A C 0.036 177.659 177.584 0.065 0.000 1.177 403 A CA 1.994 54.117 52.037 0.144 0.000 0.636 403 A CB -1.633 17.442 19.000 0.125 0.000 0.815 403 A HN 0.474 nan 8.150 nan 0.000 0.449 404 P HA 0.056 nan 4.420 nan 0.000 0.233 404 P C 1.165 178.455 177.300 -0.017 0.000 1.167 404 P CA 1.181 64.232 63.100 -0.082 0.000 0.770 404 P CB -0.024 31.401 31.700 -0.458 0.000 0.837 405 A N -1.575 121.218 122.820 -0.045 0.000 2.239 405 A HA 0.019 4.336 4.320 -0.005 0.000 0.209 405 A C 0.226 177.735 177.584 -0.125 0.000 1.171 405 A CA 0.665 52.706 52.037 0.007 0.000 0.768 405 A CB -1.100 17.899 19.000 -0.002 0.000 0.790 405 A HN 0.049 nan 8.150 nan 0.000 0.478 406 F N -0.806 119.292 119.950 0.247 0.000 2.469 406 F HA 0.335 4.859 4.527 -0.005 0.000 0.332 406 F C 1.594 177.460 175.800 0.110 0.000 1.103 406 F CA -0.765 57.282 58.000 0.078 0.000 0.979 406 F CB 1.609 40.528 39.000 -0.134 0.000 1.137 406 F HN 0.087 nan 8.300 nan 0.000 0.463 407 S N -0.038 115.781 115.700 0.198 0.000 2.423 407 S HA -0.179 4.288 4.470 -0.005 0.000 0.231 407 S C 2.036 176.695 174.600 0.100 0.000 1.014 407 S CA 1.112 59.318 58.200 0.009 0.000 0.965 407 S CB -0.818 62.183 63.200 -0.332 0.000 0.785 407 S HN 0.696 nan 8.310 nan 0.000 0.495 408 S N 2.031 117.679 115.700 -0.085 0.000 2.402 408 S HA -0.117 4.350 4.470 -0.005 0.000 0.233 408 S C 1.810 176.380 174.600 -0.050 0.000 1.030 408 S CA 1.437 59.577 58.200 -0.100 0.000 1.003 408 S CB -1.174 61.873 63.200 -0.255 0.000 0.813 408 S HN 0.500 nan 8.310 nan 0.000 0.477 409 S N 0.714 116.380 115.700 -0.056 0.000 2.603 409 S HA 0.254 4.721 4.470 -0.005 0.000 0.229 409 S C -0.390 173.848 174.600 -0.605 0.000 0.972 409 S CA 0.270 58.292 58.200 -0.296 0.000 0.935 409 S CB -0.406 62.584 63.200 -0.350 0.000 0.769 409 S HN 0.601 nan 8.310 nan 0.000 0.536 410 F N 0.981 120.956 119.950 0.042 0.000 2.622 410 F HA 0.333 4.857 4.527 -0.005 0.000 0.338 410 F C -1.940 173.771 175.800 -0.148 0.000 1.334 410 F CA -2.183 55.789 58.000 -0.047 0.000 1.179 410 F CB 1.195 40.142 39.000 -0.088 0.000 1.471 410 F HN -0.065 nan 8.300 nan 0.000 0.576 411 P HA -0.198 nan 4.420 nan 0.000 0.218 411 P C 1.125 178.325 177.300 -0.167 0.000 1.148 411 P CA 1.689 64.683 63.100 -0.177 0.000 0.822 411 P CB 0.146 31.667 31.700 -0.299 0.000 0.784 412 H N -0.764 118.251 119.070 -0.092 0.000 2.556 412 H HA 0.128 4.681 4.556 -0.005 0.000 0.268 412 H C 1.916 177.086 175.328 -0.263 0.000 0.996 412 H CA 0.648 56.602 56.048 -0.158 0.000 1.157 412 H CB -0.245 29.418 29.762 -0.166 0.000 1.355 412 H HN 0.337 nan 8.280 nan 0.000 0.597 413 I N -3.432 116.947 120.570 -0.317 0.000 3.565 413 I HA 0.071 4.238 4.170 -0.005 0.000 0.287 413 I C 1.222 177.023 176.117 -0.527 0.000 1.193 413 I CA 0.404 61.367 61.300 -0.562 0.000 1.402 413 I CB -0.298 37.114 38.000 -0.979 0.000 1.284 413 I HN -0.124 nan 8.210 nan 0.000 0.454 414 F N 2.212 122.119 119.950 -0.072 0.000 2.749 414 F HA 0.452 4.976 4.527 -0.005 0.000 0.300 414 F C 1.786 177.564 175.800 -0.037 0.000 1.103 414 F CA 0.459 58.422 58.000 -0.062 0.000 1.342 414 F CB 0.457 39.407 39.000 -0.083 0.000 1.098 414 F HN 0.266 nan 8.300 nan 0.000 0.586 415 G N 0.577 109.422 108.800 0.074 0.000 2.147 415 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.244 415 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.244 415 G C 1.159 176.085 174.900 0.044 0.000 1.005 415 G CA 0.081 45.209 45.100 0.046 0.000 0.713 415 G HN 1.090 nan 8.290 nan 0.000 0.515 416 G N -1.238 107.591 108.800 0.048 0.000 2.234 416 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.235 416 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.235 416 G C 0.580 175.495 174.900 0.026 0.000 0.997 416 G CA 0.795 45.910 45.100 0.024 0.000 0.623 416 G HN 1.073 nan 8.290 nan 0.000 0.514 417 R N 0.610 121.139 120.500 0.048 0.000 2.619 417 R HA 0.310 4.647 4.340 -0.005 0.000 0.268 417 R C 0.991 177.274 176.300 -0.029 0.000 0.990 417 R CA 1.278 57.392 56.100 0.024 0.000 1.092 417 R CB 0.198 30.526 30.300 0.046 0.000 0.935 417 R HN 0.267 nan 8.270 nan 0.000 0.415 418 T N -0.407 114.116 114.554 -0.052 0.000 3.044 418 T HA -0.006 4.342 4.350 -0.005 0.000 0.260 418 T C 0.105 174.741 174.700 -0.108 0.000 1.019 418 T CA -0.189 61.838 62.100 -0.121 0.000 0.921 418 T CB 0.138 68.976 68.868 -0.050 0.000 1.053 418 T HN 0.675 nan 8.240 nan 0.000 0.533 419 D N 1.108 121.457 120.400 -0.085 0.000 2.643 419 D HA 0.132 4.769 4.640 -0.005 0.000 0.244 419 D C -0.033 176.196 176.300 -0.118 0.000 1.257 419 D CA -0.387 53.552 54.000 -0.100 0.000 0.831 419 D CB -0.111 40.664 40.800 -0.041 0.000 1.043 419 D HN 0.318 nan 8.370 nan 0.000 0.488 420 I N 1.621 122.106 120.570 -0.142 0.000 2.354 420 I HA 0.195 4.363 4.170 -0.005 0.000 0.286 420 I C -0.091 176.002 176.117 -0.040 0.000 1.007 420 I CA -0.713 60.526 61.300 -0.101 0.000 1.167 420 I CB 0.641 38.449 38.000 -0.320 0.000 1.320 420 I HN -0.115 nan 8.210 nan 0.000 0.458 421 H N 3.889 122.989 119.070 0.049 0.000 2.790 421 H HA 0.082 4.635 4.556 -0.005 0.000 0.358 421 H C 0.017 175.307 175.328 -0.064 0.000 1.103 421 H CA 0.676 56.729 56.048 0.007 0.000 1.426 421 H CB 1.005 30.739 29.762 -0.046 0.000 1.424 421 H HN 0.604 nan 8.280 nan 0.000 0.599 422 C N 5.026 124.265 119.300 -0.102 0.000 2.417 422 C HA 0.644 5.102 4.460 -0.005 0.000 0.324 422 C C -1.130 173.715 174.990 -0.240 0.000 1.240 422 C CA -0.779 57.932 59.018 -0.511 0.000 1.632 422 C CB -0.410 26.938 27.740 -0.654 0.000 2.241 422 C HN 0.703 nan 8.230 nan 0.000 0.499 423 L N 6.354 127.457 121.223 -0.200 0.000 2.356 423 L HA 0.763 5.100 4.340 -0.005 0.000 0.277 423 L C -0.886 175.921 176.870 -0.105 0.000 0.996 423 L CA -0.104 54.676 54.840 -0.101 0.000 0.822 423 L CB 1.927 43.971 42.059 -0.025 0.000 1.256 423 L HN 0.565 nan 8.230 nan 0.000 0.413 424 V N 6.698 126.522 119.914 -0.149 0.000 2.305 424 V HA 0.412 4.529 4.120 -0.005 0.000 0.275 424 V C -2.255 173.749 176.094 -0.149 0.000 1.020 424 V CA -1.455 60.697 62.300 -0.246 0.000 0.811 424 V CB 1.084 32.553 31.823 -0.590 0.000 1.031 424 V HN 0.691 nan 8.190 nan 0.000 0.439 425 P HA 0.307 nan 4.420 nan 0.000 0.271 425 P C -0.835 176.497 177.300 0.054 0.000 1.226 425 P CA 0.398 63.499 63.100 0.002 0.000 0.765 425 P CB 0.186 31.919 31.700 0.055 0.000 0.835 426 H N 0.897 120.027 119.070 0.099 0.000 3.068 426 H HA 0.698 5.251 4.556 -0.005 0.000 0.342 426 H C -1.165 174.132 175.328 -0.051 0.000 1.284 426 H CA -1.367 54.693 56.048 0.019 0.000 1.181 426 H CB 0.287 30.072 29.762 0.038 0.000 1.898 426 H HN 0.358 nan 8.280 nan 0.000 0.540 427 A N 1.593 124.434 122.820 0.034 0.000 2.498 427 A HA 0.187 4.504 4.320 -0.005 0.000 0.239 427 A C 1.275 178.803 177.584 -0.093 0.000 1.068 427 A CA 0.011 51.936 52.037 -0.187 0.000 0.766 427 A CB -0.239 18.620 19.000 -0.234 0.000 1.003 427 A HN 0.816 nan 8.150 nan 0.000 0.497 428 I N 1.235 121.623 120.570 -0.303 0.000 2.423 428 I HA -0.193 3.974 4.170 -0.005 0.000 0.254 428 I C 1.887 177.886 176.117 -0.198 0.000 1.151 428 I CA 2.116 63.267 61.300 -0.250 0.000 1.421 428 I CB -0.493 37.364 38.000 -0.238 0.000 1.079 428 I HN 0.801 nan 8.210 nan 0.000 0.431 429 D N -0.722 119.520 120.400 -0.265 0.000 2.348 429 D HA -0.190 4.447 4.640 -0.005 0.000 0.216 429 D C 1.376 177.682 176.300 0.011 0.000 0.970 429 D CA 0.628 54.595 54.000 -0.055 0.000 0.889 429 D CB -0.306 40.508 40.800 0.023 0.000 0.912 429 D HN 0.418 nan 8.370 nan 0.000 0.524 430 Q N 0.395 120.191 119.800 -0.006 0.000 2.425 430 Q HA -0.019 4.318 4.340 -0.005 0.000 0.204 430 Q C 1.120 176.997 176.000 -0.206 0.000 0.933 430 Q CA 0.380 56.193 55.803 0.016 0.000 0.939 430 Q CB 0.020 28.770 28.738 0.020 0.000 1.044 430 Q HN 0.387 nan 8.270 nan 0.000 0.513 431 D N 1.220 121.409 120.400 -0.350 0.000 2.172 431 D HA -0.163 4.474 4.640 -0.005 0.000 0.196 431 D C -1.002 175.021 176.300 -0.462 0.000 0.999 431 D CA 1.359 55.071 54.000 -0.480 0.000 0.856 431 D CB -0.363 39.784 40.800 -1.090 0.000 0.934 431 D HN 0.142 nan 8.370 nan 0.000 0.453 432 P HA -0.177 nan 4.420 nan 0.000 0.215 432 P C 0.914 177.866 177.300 -0.580 0.000 1.157 432 P CA 1.355 64.084 63.100 -0.619 0.000 0.874 432 P CB -0.231 30.919 31.700 -0.917 0.000 0.790 433 Y N -2.473 117.596 120.300 -0.386 0.000 2.207 433 Y HA -0.164 4.382 4.550 -0.005 0.000 0.287 433 Y C 1.961 177.575 175.900 -0.477 0.000 1.156 433 Y CA 1.094 58.967 58.100 -0.378 0.000 1.182 433 Y CB -1.111 36.883 38.460 -0.777 0.000 0.979 433 Y HN -0.056 nan 8.280 nan 0.000 0.521 434 F N -1.556 118.416 119.950 0.037 0.000 2.746 434 F HA 0.181 4.705 4.527 -0.005 0.000 0.297 434 F C 2.203 178.006 175.800 0.004 0.000 1.113 434 F CA -0.100 57.911 58.000 0.018 0.000 1.367 434 F CB -0.437 38.557 39.000 -0.009 0.000 1.111 434 F HN -0.192 nan 8.300 nan 0.000 0.590 435 R N 0.429 120.956 120.500 0.045 0.000 2.066 435 R HA -0.162 4.175 4.340 -0.005 0.000 0.232 435 R C 2.359 178.680 176.300 0.035 0.000 1.131 435 R CA 1.555 57.659 56.100 0.008 0.000 0.955 435 R CB -0.302 29.943 30.300 -0.092 0.000 0.851 435 R HN 0.262 nan 8.270 nan 0.000 0.432 436 M N 0.007 119.609 119.600 0.003 0.000 2.065 436 M HA -0.168 4.309 4.480 -0.005 0.000 0.259 436 M C 2.029 178.411 176.300 0.137 0.000 1.069 436 M CA 1.759 57.096 55.300 0.062 0.000 1.110 436 M CB -0.163 32.491 32.600 0.089 0.000 1.328 436 M HN 0.178 nan 8.290 nan 0.000 0.405 437 V N 0.642 120.657 119.914 0.168 0.000 2.626 437 V HA -0.228 3.889 4.120 -0.005 0.000 0.252 437 V C 2.257 178.518 176.094 0.277 0.000 1.067 437 V CA 1.734 64.177 62.300 0.238 0.000 1.081 437 V CB -0.608 31.322 31.823 0.178 0.000 0.686 437 V HN 0.516 nan 8.190 nan 0.000 0.468 438 R N -0.461 120.168 120.500 0.216 0.000 2.148 438 R HA -0.118 4.219 4.340 -0.005 0.000 0.223 438 R C 1.808 178.212 176.300 0.172 0.000 1.088 438 R CA 1.646 57.867 56.100 0.201 0.000 0.985 438 R CB -0.196 30.199 30.300 0.158 0.000 0.880 438 R HN 0.524 nan 8.270 nan 0.000 0.451 439 D N -0.572 119.915 120.400 0.145 0.000 2.194 439 D HA -0.110 4.527 4.640 -0.005 0.000 0.204 439 D C 1.801 178.172 176.300 0.118 0.000 0.964 439 D CA 0.945 55.012 54.000 0.111 0.000 0.846 439 D CB 0.296 41.146 40.800 0.083 0.000 0.962 439 D HN 0.144 nan 8.370 nan 0.000 0.490 440 V N -2.071 117.940 119.914 0.162 0.000 2.878 440 V HA 0.220 4.337 4.120 -0.005 0.000 0.250 440 V C 2.205 178.374 176.094 0.125 0.000 1.075 440 V CA 0.767 63.149 62.300 0.137 0.000 1.096 440 V CB -0.563 31.355 31.823 0.159 0.000 0.724 440 V HN 0.076 nan 8.190 nan 0.000 0.467 441 A N 2.181 125.155 122.820 0.258 0.000 1.894 441 A HA -0.192 4.125 4.320 -0.005 0.000 0.220 441 A C 0.859 178.473 177.584 0.050 0.000 1.237 441 A CA 2.812 54.989 52.037 0.234 0.000 0.660 441 A CB -2.290 16.951 19.000 0.402 0.000 0.835 441 A HN 0.637 nan 8.150 nan 0.000 0.461 442 P HA -0.148 nan 4.420 nan 0.000 0.217 442 P C 1.190 178.466 177.300 -0.040 0.000 1.150 442 P CA 1.370 64.481 63.100 0.019 0.000 0.832 442 P CB -0.290 31.433 31.700 0.038 0.000 0.787 443 R N -0.552 119.922 120.500 -0.043 0.000 2.241 443 R HA 0.023 4.360 4.340 -0.005 0.000 0.224 443 R C 1.855 178.057 176.300 -0.164 0.000 1.101 443 R CA 0.748 56.803 56.100 -0.075 0.000 0.995 443 R CB -0.571 29.703 30.300 -0.043 0.000 0.870 443 R HN 0.297 nan 8.270 nan 0.000 0.463 444 L N -0.924 120.134 121.223 -0.275 0.000 2.693 444 L HA 0.286 4.623 4.340 -0.005 0.000 0.235 444 L C 0.905 177.421 176.870 -0.590 0.000 1.127 444 L CA -0.025 54.486 54.840 -0.549 0.000 0.914 444 L CB 0.645 42.141 42.059 -0.938 0.000 1.193 444 L HN 0.272 nan 8.230 nan 0.000 0.502 445 G N -0.217 108.418 108.800 -0.276 0.000 2.249 445 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.273 445 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.273 445 G C -0.258 174.665 174.900 0.039 0.000 1.036 445 G CA 0.042 45.074 45.100 -0.113 0.000 0.824 445 G HN 0.176 nan 8.290 nan 0.000 0.504 446 Y N -1.028 119.174 120.300 -0.164 0.000 2.528 446 Y HA 0.663 5.210 4.550 -0.005 0.000 0.335 446 Y C 1.102 176.985 175.900 -0.029 0.000 1.093 446 Y CA -2.244 55.741 58.100 -0.192 0.000 1.134 446 Y CB 0.967 39.061 38.460 -0.609 0.000 1.253 446 Y HN 0.089 nan 8.280 nan 0.000 0.478 447 L N 2.248 123.577 121.223 0.176 0.000 2.426 447 L HA 0.200 4.537 4.340 -0.005 0.000 0.271 447 L C 0.318 177.370 176.870 0.303 0.000 1.169 447 L CA -0.410 54.508 54.840 0.130 0.000 0.836 447 L CB 0.281 42.269 42.059 -0.118 0.000 1.112 447 L HN 0.420 nan 8.230 nan 0.000 0.465 448 K N 4.378 124.925 120.400 0.244 0.000 2.416 448 K HA 0.147 4.464 4.320 -0.005 0.000 0.283 448 K C -2.146 174.570 176.600 0.193 0.000 1.037 448 K CA -1.356 55.080 56.287 0.247 0.000 0.995 448 K CB 0.210 32.820 32.500 0.183 0.000 0.938 448 K HN 0.327 nan 8.250 nan 0.000 0.475 449 P HA 0.055 nan 4.420 nan 0.000 0.275 449 P C -0.786 176.542 177.300 0.047 0.000 1.228 449 P CA -0.343 62.788 63.100 0.050 0.000 0.786 449 P CB 1.149 32.832 31.700 -0.028 0.000 0.927 450 S N 0.731 116.433 115.700 0.004 0.000 2.646 450 S HA 0.497 4.964 4.470 -0.005 0.000 0.276 450 S C 0.149 174.736 174.600 -0.021 0.000 1.222 450 S CA -0.311 57.895 58.200 0.010 0.000 1.014 450 S CB 0.642 63.830 63.200 -0.020 0.000 0.991 450 S HN 0.436 nan 8.310 nan 0.000 0.533 451 S N 0.771 116.473 115.700 0.003 0.000 2.570 451 S HA 0.701 5.168 4.470 -0.005 0.000 0.286 451 S C -1.130 173.306 174.600 -0.273 0.000 1.099 451 S CA -0.609 57.546 58.200 -0.074 0.000 0.913 451 S CB 1.368 64.668 63.200 0.167 0.000 1.085 451 S HN 0.636 nan 8.310 nan 0.000 0.480 452 I N 2.933 123.260 120.570 -0.405 0.000 2.548 452 I HA 0.440 4.607 4.170 -0.005 0.000 0.287 452 I C -1.572 174.320 176.117 -0.376 0.000 1.103 452 I CA -0.351 60.683 61.300 -0.443 0.000 1.049 452 I CB 0.980 38.807 38.000 -0.288 0.000 1.232 452 I HN 0.638 nan 8.210 nan 0.000 0.429 453 H N 5.163 124.117 119.070 -0.194 0.000 2.457 453 H HA 0.559 5.112 4.556 -0.005 0.000 0.335 453 H C -0.372 174.628 175.328 -0.547 0.000 1.115 453 H CA -0.866 54.942 56.048 -0.400 0.000 1.219 453 H CB 1.694 31.258 29.762 -0.329 0.000 1.471 453 H HN 0.579 nan 8.280 nan 0.000 0.491 454 S N 2.397 117.639 115.700 -0.765 0.000 2.638 454 S HA 0.513 4.980 4.470 -0.005 0.000 0.298 454 S C 0.285 174.523 174.600 -0.604 0.000 1.111 454 S CA -0.921 56.606 58.200 -1.121 0.000 1.027 454 S CB 1.795 63.946 63.200 -1.749 0.000 1.064 454 S HN 0.572 nan 8.310 nan 0.000 0.525 455 I N 1.062 121.336 120.570 -0.494 0.000 2.764 455 I HA 0.377 4.544 4.170 -0.005 0.000 0.294 455 I C -0.386 175.604 176.117 -0.212 0.000 1.045 455 I CA -0.938 60.188 61.300 -0.291 0.000 1.340 455 I CB 0.425 38.328 38.000 -0.162 0.000 1.436 455 I HN 0.609 nan 8.210 nan 0.000 0.567 456 F N 5.145 125.029 119.950 -0.110 0.000 2.586 456 F HA 0.060 4.584 4.527 -0.005 0.000 0.335 456 F C 0.285 175.975 175.800 -0.184 0.000 1.210 456 F CA 0.198 58.119 58.000 -0.132 0.000 1.359 456 F CB 0.248 39.183 39.000 -0.109 0.000 1.142 456 F HN 0.154 nan 8.300 nan 0.000 0.606 457 L N 5.902 127.069 121.223 -0.093 0.000 2.301 457 L HA 0.389 4.726 4.340 -0.005 0.000 0.278 457 L C -2.198 174.432 176.870 -0.399 0.000 1.022 457 L CA -1.730 52.777 54.840 -0.555 0.000 0.854 457 L CB 0.263 41.801 42.059 -0.869 0.000 1.226 457 L HN 0.413 nan 8.230 nan 0.000 0.429 458 P HA 0.133 nan 4.420 nan 0.000 0.270 458 P C 0.026 177.272 177.300 -0.091 0.000 1.227 458 P CA -0.197 62.818 63.100 -0.141 0.000 0.788 458 P CB 0.785 32.460 31.700 -0.041 0.000 0.926 474 S N 0.155 115.779 115.700 -0.127 0.000 2.422 474 S HA 0.730 5.197 4.470 -0.005 0.000 0.298 474 S C -0.258 174.155 174.600 -0.312 0.000 1.118 474 S CA -0.451 57.679 58.200 -0.117 0.000 1.083 474 S CB 0.395 63.520 63.200 -0.124 0.000 0.971 474 S HN 0.684 nan 8.310 nan 0.000 0.478 475 S N 2.414 117.895 115.700 -0.365 0.000 2.806 475 S HA 0.693 5.160 4.470 -0.005 0.000 0.315 475 S C -0.411 173.875 174.600 -0.524 0.000 1.127 475 S CA -0.904 57.024 58.200 -0.453 0.000 0.918 475 S CB 0.389 63.239 63.200 -0.582 0.000 1.240 475 S HN 0.376 nan 8.310 nan 0.000 0.552 476 I N 1.960 122.314 120.570 -0.360 0.000 2.494 476 I HA 0.320 4.487 4.170 -0.005 0.000 0.289 476 I C -1.058 174.933 176.117 -0.209 0.000 1.106 476 I CA -0.281 60.911 61.300 -0.180 0.000 1.369 476 I CB -0.959 37.012 38.000 -0.048 0.000 1.410 476 I HN 0.467 nan 8.210 nan 0.000 0.523 477 F N 5.714 125.714 119.950 0.083 0.000 2.399 477 F HA 0.239 4.764 4.527 -0.004 0.000 0.328 477 F C 1.334 177.141 175.800 0.011 0.000 1.084 477 F CA -0.517 57.525 58.000 0.071 0.000 1.053 477 F CB 0.912 39.933 39.000 0.036 0.000 1.209 477 F HN 0.352 nan 8.300 nan 0.000 0.502 478 V N -0.315 119.687 119.914 0.147 0.000 2.913 478 V HA -0.192 3.925 4.120 -0.005 0.000 0.260 478 V C 1.262 177.399 176.094 0.072 0.000 1.098 478 V CA 1.768 64.060 62.300 -0.014 0.000 1.121 478 V CB -0.911 30.715 31.823 -0.329 0.000 0.714 478 V HN 0.895 nan 8.190 nan 0.000 0.487 479 N N -0.487 118.282 118.700 0.114 0.000 2.251 479 N HA 0.064 4.801 4.740 -0.005 0.000 0.217 479 N C -0.316 175.242 175.510 0.081 0.000 1.124 479 N CA -0.195 52.909 53.050 0.089 0.000 0.843 479 N CB -0.383 38.128 38.487 0.040 0.000 1.024 479 N HN 0.451 nan 8.380 nan 0.000 0.501 480 D N 1.458 121.928 120.400 0.118 0.000 2.350 480 D HA 0.049 4.686 4.640 -0.005 0.000 0.249 480 D C 0.372 176.716 176.300 0.073 0.000 1.119 480 D CA -0.112 53.952 54.000 0.105 0.000 0.886 480 D CB 0.846 41.730 40.800 0.141 0.000 1.195 480 D HN 0.457 nan 8.370 nan 0.000 0.437 481 N N 0.516 119.250 118.700 0.056 0.000 2.347 481 N HA -0.033 4.704 4.740 -0.005 0.000 0.253 481 N C 0.840 176.375 175.510 0.042 0.000 1.274 481 N CA -0.331 52.746 53.050 0.044 0.000 0.941 481 N CB 0.557 39.064 38.487 0.033 0.000 1.200 481 N HN 0.406 nan 8.380 nan 0.000 0.514 482 E N -0.595 119.626 120.200 0.034 0.000 2.118 482 E HA -0.274 4.073 4.350 -0.005 0.000 0.195 482 E C 0.826 177.442 176.600 0.026 0.000 0.992 482 E CA 1.415 57.832 56.400 0.028 0.000 0.804 482 E CB 0.066 29.779 29.700 0.023 0.000 0.741 482 E HN 0.661 nan 8.360 nan 0.000 0.458 483 E N -0.170 120.045 120.200 0.026 0.000 2.047 483 E HA -0.096 4.251 4.350 -0.005 0.000 0.191 483 E C 2.126 178.747 176.600 0.034 0.000 0.987 483 E CA 0.973 57.388 56.400 0.025 0.000 0.799 483 E CB -0.246 29.468 29.700 0.023 0.000 0.752 483 E HN 0.005 nan 8.360 nan 0.000 0.449 484 S N 0.031 115.757 115.700 0.043 0.000 2.365 484 S HA -0.179 4.288 4.470 -0.005 0.000 0.225 484 S C 1.903 176.536 174.600 0.056 0.000 1.039 484 S CA 1.083 59.319 58.200 0.059 0.000 1.033 484 S CB -0.317 62.926 63.200 0.071 0.000 0.887 484 S HN 0.187 nan 8.310 nan 0.000 0.447 485 I N 0.596 121.192 120.570 0.044 0.000 2.127 485 I HA -0.228 3.939 4.170 -0.005 0.000 0.241 485 I C 2.749 178.872 176.117 0.010 0.000 1.075 485 I CA 1.407 62.723 61.300 0.025 0.000 1.334 485 I CB -0.362 37.652 38.000 0.023 0.000 1.040 485 I HN 0.239 nan 8.210 nan 0.000 0.405 486 R N 0.922 121.428 120.500 0.011 0.000 2.091 486 R HA -0.248 4.089 4.340 -0.005 0.000 0.238 486 R C 2.125 178.431 176.300 0.009 0.000 1.136 486 R CA 2.304 58.405 56.100 0.001 0.000 0.959 486 R CB -0.326 29.975 30.300 0.002 0.000 0.856 486 R HN 0.311 nan 8.270 nan 0.000 0.437 487 N N 0.191 118.909 118.700 0.030 0.000 2.104 487 N HA -0.185 4.552 4.740 -0.005 0.000 0.190 487 N C 1.347 176.912 175.510 0.093 0.000 1.024 487 N CA 1.796 54.876 53.050 0.051 0.000 0.853 487 N CB 0.132 38.661 38.487 0.071 0.000 1.008 487 N HN 0.184 nan 8.380 nan 0.000 0.424 488 K N -0.341 120.125 120.400 0.110 0.000 2.076 488 K HA 0.025 4.342 4.320 -0.005 0.000 0.204 488 K C 1.792 178.460 176.600 0.114 0.000 1.051 488 K CA 0.781 57.183 56.287 0.192 0.000 0.949 488 K CB 0.039 32.584 32.500 0.074 0.000 0.726 488 K HN 0.164 nan 8.250 nan 0.000 0.443 489 I N 1.179 121.747 120.570 -0.005 0.000 2.163 489 I HA -0.264 3.903 4.170 -0.005 0.000 0.243 489 I C 2.239 178.333 176.117 -0.039 0.000 1.085 489 I CA 1.578 62.840 61.300 -0.065 0.000 1.347 489 I CB -1.040 36.896 38.000 -0.106 0.000 1.044 489 I HN 0.223 nan 8.210 nan 0.000 0.408 490 M N 0.763 120.342 119.600 -0.035 0.000 2.213 490 M HA -0.167 4.310 4.480 -0.005 0.000 0.263 490 M C 2.457 178.707 176.300 -0.084 0.000 1.062 490 M CA 2.146 57.414 55.300 -0.054 0.000 1.105 490 M CB -1.235 31.338 32.600 -0.046 0.000 1.385 490 M HN 0.458 nan 8.290 nan 0.000 0.417 491 K N -1.001 119.335 120.400 -0.107 0.000 2.214 491 K HA 0.011 4.329 4.320 -0.005 0.000 0.201 491 K C 1.396 177.803 176.600 -0.323 0.000 1.049 491 K CA 0.700 56.823 56.287 -0.272 0.000 0.978 491 K CB -0.688 31.546 32.500 -0.443 0.000 0.842 491 K HN 0.405 nan 8.250 nan 0.000 0.474 492 Y N 0.056 120.337 120.300 -0.031 0.000 2.442 492 Y HA 0.503 5.051 4.550 -0.004 0.000 0.250 492 Y C 1.266 177.160 175.900 -0.011 0.000 1.113 492 Y CA -0.550 57.539 58.100 -0.017 0.000 1.273 492 Y CB 0.579 39.020 38.460 -0.030 0.000 1.138 492 Y HN 0.215 nan 8.280 nan 0.000 0.522 493 A N 0.838 123.708 122.820 0.083 0.000 2.376 493 A HA 0.200 4.517 4.320 -0.005 0.000 0.298 493 A C -0.658 176.974 177.584 0.079 0.000 1.271 493 A CA -0.415 51.646 52.037 0.040 0.000 0.926 493 A CB -0.967 17.996 19.000 -0.062 0.000 1.141 493 A HN 0.316 nan 8.150 nan 0.000 0.539 494 F N 3.754 123.711 119.950 0.012 0.000 2.557 494 F HA 0.205 4.729 4.527 -0.005 0.000 0.384 494 F C 1.020 176.848 175.800 0.047 0.000 1.057 494 F CA 0.996 59.011 58.000 0.025 0.000 1.169 494 F CB 0.515 39.532 39.000 0.029 0.000 1.070 494 F HN 0.499 nan 8.300 nan 0.000 0.554 495 S N 3.541 119.012 115.700 -0.382 0.000 2.610 495 S HA 0.491 4.959 4.470 -0.005 0.000 0.273 495 S C 0.988 175.473 174.600 -0.192 0.000 1.274 495 S CA -0.118 57.979 58.200 -0.171 0.000 1.023 495 S CB 1.184 64.292 63.200 -0.153 0.000 0.962 495 S HN 0.914 nan 8.310 nan 0.000 0.523 496 G N 2.127 110.959 108.800 0.054 0.000 3.126 496 G HA2 0.374 4.331 3.960 -0.005 0.000 0.224 496 G HA3 0.374 4.331 3.960 -0.005 0.000 0.224 496 G C 0.570 175.428 174.900 -0.070 0.000 1.142 496 G CA 0.113 45.235 45.100 0.038 0.000 0.759 496 G HN 0.880 nan 8.290 nan 0.000 0.550 497 G N -0.791 107.980 108.800 -0.049 0.000 2.599 497 G HA2 0.512 4.469 3.960 -0.005 0.000 0.264 497 G HA3 0.512 4.469 3.960 -0.005 0.000 0.264 497 G C 0.148 175.001 174.900 -0.078 0.000 1.200 497 G CA 0.385 45.436 45.100 -0.081 0.000 0.896 497 G HN 0.659 nan 8.290 nan 0.000 0.536 498 Q N -0.871 118.886 119.800 -0.071 0.000 2.394 498 Q HA 0.566 4.903 4.340 -0.005 0.000 0.248 498 Q C 1.716 177.684 176.000 -0.054 0.000 0.992 498 Q CA 0.545 56.312 55.803 -0.059 0.000 0.888 498 Q CB 0.506 29.213 28.738 -0.051 0.000 1.257 498 Q HN 1.602 nan 8.270 nan 0.000 0.462 499 A N 1.681 124.469 122.820 -0.053 0.000 1.859 499 A HA -0.029 4.288 4.320 -0.005 0.000 0.218 499 A C 1.621 179.180 177.584 -0.042 0.000 1.209 499 A CA 2.483 54.488 52.037 -0.054 0.000 0.639 499 A CB -1.105 17.869 19.000 -0.044 0.000 0.835 499 A HN 1.426 nan 8.150 nan 0.000 0.450 500 T N -2.798 111.736 114.554 -0.033 0.000 2.880 500 T HA 0.426 4.773 4.350 -0.005 0.000 0.279 500 T C 0.114 174.800 174.700 -0.023 0.000 0.990 500 T CA -0.166 61.919 62.100 -0.026 0.000 0.938 500 T CB 0.952 69.806 68.868 -0.022 0.000 1.206 500 T HN 0.330 nan 8.240 nan 0.000 0.573 501 E N 0.677 120.866 120.200 -0.017 0.000 2.222 501 E HA 0.024 4.371 4.350 -0.005 0.000 0.312 501 E C -0.317 176.272 176.600 -0.017 0.000 1.263 501 E CA -0.054 56.338 56.400 -0.014 0.000 1.356 501 E CB -0.415 29.280 29.700 -0.009 0.000 1.180 501 E HN 0.495 nan 8.360 nan 0.000 0.494 502 E N 2.999 123.185 120.200 -0.023 0.000 2.201 502 E HA 0.092 4.439 4.350 -0.005 0.000 0.272 502 E C -0.806 175.775 176.600 -0.032 0.000 1.228 502 E CA 0.035 56.420 56.400 -0.025 0.000 1.305 502 E CB 0.404 30.088 29.700 -0.027 0.000 1.381 502 E HN 0.358 nan 8.360 nan 0.000 0.475 503 E N 1.802 121.986 120.200 -0.027 0.000 2.675 503 E HA 0.166 4.513 4.350 -0.005 0.000 0.236 503 E C 0.016 176.601 176.600 -0.025 0.000 1.059 503 E CA -0.242 56.138 56.400 -0.033 0.000 0.775 503 E CB 1.257 30.940 29.700 -0.028 0.000 1.356 503 E HN 0.347 nan 8.360 nan 0.000 0.403 509 A N -0.478 122.129 122.820 -0.355 0.000 2.384 509 A HA 0.791 5.108 4.320 -0.005 0.000 0.312 509 A C -0.710 176.666 177.584 -0.346 0.000 1.113 509 A CA -0.695 51.068 52.037 -0.456 0.000 0.779 509 A CB 1.865 20.243 19.000 -1.036 0.000 1.307 509 A HN 0.738 nan 8.150 nan 0.000 0.436 510 N N 1.406 119.970 118.700 -0.226 0.000 2.485 510 N HA 0.275 5.012 4.740 -0.005 0.000 0.243 510 N C 0.063 175.532 175.510 -0.068 0.000 0.987 510 N CA -0.364 52.617 53.050 -0.115 0.000 0.940 510 N CB 0.853 39.325 38.487 -0.026 0.000 1.122 510 N HN 0.464 nan 8.380 nan 0.000 0.509 511 L N 3.077 124.231 121.223 -0.115 0.000 2.291 511 L HA -0.000 4.337 4.340 -0.005 0.000 0.214 511 L C 1.353 178.340 176.870 0.195 0.000 1.120 511 L CA 1.196 55.993 54.840 -0.071 0.000 0.799 511 L CB -0.109 41.713 42.059 -0.394 0.000 0.925 511 L HN 0.489 nan 8.230 nan 0.000 0.446 512 D N -1.164 119.315 120.400 0.132 0.000 2.224 512 D HA -0.120 4.517 4.640 -0.005 0.000 0.205 512 D C 2.113 178.510 176.300 0.161 0.000 0.965 512 D CA 1.281 55.376 54.000 0.158 0.000 0.852 512 D CB 0.199 41.054 40.800 0.092 0.000 0.947 512 D HN 0.310 nan 8.370 nan 0.000 0.494 513 V N -2.657 117.356 119.914 0.165 0.000 3.431 513 V HA 0.054 4.171 4.120 -0.005 0.000 0.253 513 V C 0.656 176.930 176.094 0.299 0.000 1.184 513 V CA -0.013 62.401 62.300 0.190 0.000 1.104 513 V CB -0.023 31.924 31.823 0.206 0.000 0.799 513 V HN -0.025 nan 8.190 nan 0.000 0.462 514 D N 1.148 121.734 120.400 0.311 0.000 2.363 514 D HA 0.104 4.741 4.640 -0.005 0.000 0.263 514 D C 1.181 177.693 176.300 0.353 0.000 1.258 514 D CA 0.297 54.510 54.000 0.356 0.000 0.907 514 D CB 2.012 43.063 40.800 0.418 0.000 1.107 514 D HN 0.162 nan 8.370 nan 0.000 0.495 515 V N 3.675 123.763 119.914 0.291 0.000 2.427 515 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 515 V C 2.460 178.695 176.094 0.233 0.000 1.051 515 V CA 1.317 63.764 62.300 0.245 0.000 1.048 515 V CB -0.296 31.629 31.823 0.170 0.000 0.666 515 V HN 0.521 nan 8.190 nan 0.000 0.456 516 S N -1.057 114.734 115.700 0.152 0.000 2.368 516 S HA -0.215 4.252 4.470 -0.005 0.000 0.224 516 S C 1.617 176.351 174.600 0.223 0.000 1.029 516 S CA 1.544 59.795 58.200 0.085 0.000 0.988 516 S CB -0.419 62.787 63.200 0.010 0.000 0.838 516 S HN 0.815 nan 8.310 nan 0.000 0.462 517 W N 2.537 123.914 121.300 0.128 0.000 2.335 517 W HA -0.286 4.371 4.660 -0.005 0.000 0.311 517 W C 2.588 179.223 176.519 0.194 0.000 1.213 517 W CA 1.987 59.425 57.345 0.155 0.000 1.274 517 W CB -0.742 28.843 29.460 0.209 0.000 1.148 517 W HN 0.470 nan 8.180 nan 0.000 0.498 518 Q N 0.036 119.904 119.800 0.112 0.000 2.170 518 Q HA -0.252 4.086 4.340 -0.005 0.000 0.203 518 Q C 1.627 177.693 176.000 0.110 0.000 0.976 518 Q CA 1.873 57.694 55.803 0.030 0.000 0.858 518 Q CB -1.488 27.358 28.738 0.179 0.000 0.907 518 Q HN 0.620 nan 8.270 nan 0.000 0.433 519 Y N 0.378 120.650 120.300 -0.047 0.000 2.163 519 Y HA 0.002 4.549 4.550 -0.005 0.000 0.288 519 Y C 2.198 178.098 175.900 0.001 0.000 1.136 519 Y CA 1.350 59.405 58.100 -0.074 0.000 1.147 519 Y CB -0.070 38.337 38.460 -0.090 0.000 0.987 519 Y HN 0.281 nan 8.280 nan 0.000 0.509 520 L N -0.540 120.736 121.223 0.089 0.000 2.187 520 L HA -0.262 4.075 4.340 -0.005 0.000 0.213 520 L C 2.345 179.143 176.870 -0.120 0.000 1.100 520 L CA 1.267 56.094 54.840 -0.022 0.000 0.765 520 L CB -0.454 41.566 42.059 -0.066 0.000 0.904 520 L HN 0.170 nan 8.230 nan 0.000 0.437 521 R N -0.843 119.508 120.500 -0.248 0.000 2.120 521 R HA -0.138 4.199 4.340 -0.005 0.000 0.234 521 R C 2.180 178.421 176.300 -0.099 0.000 1.123 521 R CA 1.326 57.253 56.100 -0.288 0.000 0.975 521 R CB -0.290 29.753 30.300 -0.428 0.000 0.866 521 R HN 0.230 nan 8.270 nan 0.000 0.446 522 F N -0.154 119.717 119.950 -0.131 0.000 2.234 522 F HA -0.067 4.458 4.527 -0.005 0.000 0.296 522 F C 1.852 177.798 175.800 0.242 0.000 1.089 522 F CA 0.773 58.768 58.000 -0.009 0.000 1.343 522 F CB -0.151 38.743 39.000 -0.176 0.000 1.040 522 F HN -0.097 nan 8.300 nan 0.000 0.498 523 L N -1.188 120.206 121.223 0.285 0.000 2.145 523 L HA 0.094 4.431 4.340 -0.005 0.000 0.201 523 L C 1.033 177.928 176.870 0.042 0.000 1.075 523 L CA 0.842 55.802 54.840 0.199 0.000 0.773 523 L CB -0.580 41.567 42.059 0.147 0.000 0.936 523 L HN -0.051 nan 8.230 nan 0.000 0.451 524 M N 0.627 120.208 119.600 -0.032 0.000 2.350 524 M HA -0.038 4.439 4.480 -0.005 0.000 0.338 524 M C 0.784 176.935 176.300 -0.248 0.000 1.559 524 M CA 0.298 55.538 55.300 -0.099 0.000 1.217 524 M CB 0.532 33.092 32.600 -0.068 0.000 1.808 524 M HN 0.175 nan 8.290 nan 0.000 0.458 525 E N 1.409 121.445 120.200 -0.274 0.000 2.418 525 E HA -0.062 4.285 4.350 -0.005 0.000 0.197 525 E C 0.424 176.902 176.600 -0.203 0.000 1.026 525 E CA 0.682 56.864 56.400 -0.363 0.000 0.862 525 E CB 0.122 29.674 29.700 -0.247 0.000 0.799 525 E HN 0.840 nan 8.360 nan 0.000 0.518 526 D N 0.930 121.256 120.400 -0.124 0.000 2.359 526 D HA 0.041 4.678 4.640 -0.005 0.000 0.230 526 D C 0.150 176.423 176.300 -0.045 0.000 1.118 526 D CA -0.535 53.425 54.000 -0.066 0.000 0.844 526 D CB 0.632 41.412 40.800 -0.034 0.000 1.059 526 D HN -0.107 nan 8.370 nan 0.000 0.493 527 D N 1.320 121.700 120.400 -0.033 0.000 2.097 527 D HA -0.085 4.552 4.640 -0.005 0.000 0.197 527 D C 2.601 178.918 176.300 0.028 0.000 0.984 527 D CA 1.920 55.919 54.000 -0.002 0.000 0.826 527 D CB -0.357 40.446 40.800 0.006 0.000 0.973 527 D HN 0.724 nan 8.370 nan 0.000 0.460 528 E N 1.955 122.169 120.200 0.023 0.000 2.118 528 E HA -0.223 4.125 4.350 -0.005 0.000 0.195 528 E C 1.947 178.576 176.600 0.048 0.000 0.992 528 E CA 1.230 57.651 56.400 0.034 0.000 0.804 528 E CB -0.629 29.084 29.700 0.022 0.000 0.741 528 E HN 0.248 nan 8.360 nan 0.000 0.458 529 K N -0.757 119.668 120.400 0.042 0.000 2.026 529 K HA -0.002 4.316 4.320 -0.005 0.000 0.208 529 K C 2.420 179.083 176.600 0.105 0.000 1.048 529 K CA 1.216 57.537 56.287 0.057 0.000 0.929 529 K CB -0.350 32.174 32.500 0.039 0.000 0.713 529 K HN 0.367 nan 8.250 nan 0.000 0.439 530 L N 1.588 122.878 121.223 0.111 0.000 1.989 530 L HA -0.264 4.074 4.340 -0.005 0.000 0.211 530 L C 2.677 179.749 176.870 0.337 0.000 1.071 530 L CA 1.736 56.699 54.840 0.205 0.000 0.749 530 L CB -0.329 41.783 42.059 0.088 0.000 0.890 530 L HN 0.268 nan 8.230 nan 0.000 0.431 531 E N -0.368 119.966 120.200 0.223 0.000 2.097 531 E HA -0.317 4.030 4.350 -0.005 0.000 0.196 531 E C 2.018 178.697 176.600 0.133 0.000 1.000 531 E CA 1.982 58.495 56.400 0.189 0.000 0.804 531 E CB -0.084 29.685 29.700 0.115 0.000 0.740 531 E HN 0.608 nan 8.360 nan 0.000 0.454 532 E N 0.963 121.229 120.200 0.109 0.000 2.107 532 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 532 E C 1.947 178.592 176.600 0.075 0.000 0.982 532 E CA 1.230 57.673 56.400 0.072 0.000 0.809 532 E CB -0.768 28.966 29.700 0.058 0.000 0.756 532 E HN 0.473 nan 8.360 nan 0.000 0.459 533 I N 0.882 121.529 120.570 0.128 0.000 2.163 533 I HA -0.159 4.008 4.170 -0.005 0.000 0.243 533 I C 2.962 179.116 176.117 0.061 0.000 1.085 533 I CA 1.403 62.788 61.300 0.141 0.000 1.347 533 I CB -0.474 37.681 38.000 0.260 0.000 1.044 533 I HN 0.405 nan 8.210 nan 0.000 0.408 534 G N 0.492 109.276 108.800 -0.026 0.000 2.440 534 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.218 534 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.218 534 G C 1.773 176.507 174.900 -0.276 0.000 1.154 534 G CA 0.592 45.365 45.100 -0.544 0.000 0.767 534 G HN 0.281 nan 8.290 nan 0.000 0.552 535 K N 0.435 120.774 120.400 -0.102 0.000 2.001 535 K HA -0.045 4.273 4.320 -0.005 0.000 0.208 535 K C 3.120 179.690 176.600 -0.050 0.000 1.048 535 K CA 1.677 57.924 56.287 -0.067 0.000 0.932 535 K CB -0.212 32.276 32.500 -0.019 0.000 0.715 535 K HN 0.344 nan 8.250 nan 0.000 0.437 536 K N 0.492 120.887 120.400 -0.008 0.000 2.057 536 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 536 K C 1.901 178.531 176.600 0.051 0.000 1.050 536 K CA 1.645 57.944 56.287 0.019 0.000 0.935 536 K CB -1.117 31.406 32.500 0.037 0.000 0.715 536 K HN 0.242 nan 8.250 nan 0.000 0.439 537 Y N 1.124 121.358 120.300 -0.109 0.000 2.314 537 Y HA -0.042 4.505 4.550 -0.005 0.000 0.293 537 Y C 2.857 178.668 175.900 -0.148 0.000 1.129 537 Y CA 1.150 59.177 58.100 -0.121 0.000 1.201 537 Y CB -0.422 37.955 38.460 -0.139 0.000 0.999 537 Y HN 0.316 nan 8.280 nan 0.000 0.541 538 S N -0.723 114.841 115.700 -0.225 0.000 2.356 538 S HA -0.162 4.305 4.470 -0.005 0.000 0.223 538 S C 2.205 176.692 174.600 -0.187 0.000 1.032 538 S CA 1.881 59.918 58.200 -0.272 0.000 1.005 538 S CB -0.795 62.273 63.200 -0.220 0.000 0.867 538 S HN 0.607 nan 8.310 nan 0.000 0.449 539 S N -0.503 115.128 115.700 -0.115 0.000 2.527 539 S HA 0.373 4.840 4.470 -0.005 0.000 0.222 539 S C 1.544 176.105 174.600 -0.066 0.000 0.985 539 S CA 0.803 58.956 58.200 -0.079 0.000 0.921 539 S CB -0.244 62.926 63.200 -0.050 0.000 0.772 539 S HN 1.469 nan 8.310 nan 0.000 0.529 540 G N 2.059 110.819 108.800 -0.066 0.000 2.141 540 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.231 540 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.231 540 G C 0.156 175.054 174.900 -0.003 0.000 0.984 540 G CA 0.133 45.208 45.100 -0.042 0.000 0.660 540 G HN 0.781 nan 8.290 nan 0.000 0.525 541 E N -0.821 119.385 120.200 0.010 0.000 2.423 541 E HA 0.584 4.931 4.350 -0.005 0.000 0.198 541 E C 0.556 177.182 176.600 0.044 0.000 1.038 541 E CA -0.377 56.035 56.400 0.020 0.000 1.011 541 E CB 0.353 30.059 29.700 0.010 0.000 1.118 541 E HN 0.531 nan 8.360 nan 0.000 0.451 542 M N 1.415 121.066 119.600 0.085 0.000 2.284 542 M HA 0.266 4.744 4.480 -0.005 0.000 0.281 542 M C -2.007 174.406 176.300 0.189 0.000 1.083 542 M CA -0.805 54.561 55.300 0.111 0.000 0.965 542 M CB 1.529 34.199 32.600 0.117 0.000 1.717 542 M HN 0.094 nan 8.290 nan 0.000 0.479 543 L N 2.157 123.444 121.223 0.106 0.000 2.456 543 L HA 0.397 4.734 4.340 -0.005 0.000 0.257 543 L C 1.486 178.425 176.870 0.115 0.000 1.162 543 L CA 0.427 55.341 54.840 0.124 0.000 0.808 543 L CB 1.143 43.231 42.059 0.049 0.000 1.136 543 L HN 0.906 nan 8.230 nan 0.000 0.466 544 S N 1.117 116.933 115.700 0.192 0.000 2.387 544 S HA -0.190 4.278 4.470 -0.005 0.000 0.230 544 S C 1.915 176.476 174.600 -0.064 0.000 1.035 544 S CA 1.752 59.999 58.200 0.079 0.000 1.014 544 S CB -0.660 62.607 63.200 0.111 0.000 0.836 544 S HN 0.886 nan 8.310 nan 0.000 0.466 545 G N 0.519 109.299 108.800 -0.032 0.000 2.469 545 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.219 545 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.219 545 G C 1.411 176.272 174.900 -0.065 0.000 1.150 545 G CA 1.054 46.127 45.100 -0.046 0.000 0.763 545 G HN 0.663 nan 8.290 nan 0.000 0.561 546 E N -0.283 119.874 120.200 -0.072 0.000 2.076 546 E HA 0.018 4.365 4.350 -0.005 0.000 0.190 546 E C 2.397 178.929 176.600 -0.113 0.000 0.979 546 E CA 0.281 56.637 56.400 -0.073 0.000 0.807 546 E CB -0.117 29.554 29.700 -0.049 0.000 0.761 546 E HN 0.471 nan 8.360 nan 0.000 0.454 547 I N 0.925 121.362 120.570 -0.221 0.000 2.361 547 I HA -0.272 3.895 4.170 -0.005 0.000 0.251 547 I C 1.841 177.864 176.117 -0.156 0.000 1.133 547 I CA 1.264 62.403 61.300 -0.268 0.000 1.413 547 I CB 0.084 37.684 38.000 -0.668 0.000 1.073 547 I HN 0.020 nan 8.210 nan 0.000 0.424 548 K N -0.250 120.066 120.400 -0.140 0.000 2.155 548 K HA -0.123 4.194 4.320 -0.005 0.000 0.203 548 K C 2.259 178.818 176.600 -0.068 0.000 1.052 548 K CA 1.359 57.589 56.287 -0.095 0.000 0.948 548 K CB -0.135 32.314 32.500 -0.085 0.000 0.728 548 K HN 0.271 nan 8.250 nan 0.000 0.448 549 S N 1.219 116.883 115.700 -0.060 0.000 2.371 549 S HA -0.061 4.406 4.470 -0.005 0.000 0.224 549 S C 1.969 176.553 174.600 -0.027 0.000 1.029 549 S CA 0.667 58.844 58.200 -0.038 0.000 0.978 549 S CB -0.164 63.016 63.200 -0.033 0.000 0.833 549 S HN 0.178 nan 8.310 nan 0.000 0.466 550 I N 1.372 121.925 120.570 -0.028 0.000 2.163 550 I HA -0.180 3.987 4.170 -0.005 0.000 0.243 550 I C 2.432 178.548 176.117 -0.001 0.000 1.085 550 I CA 1.178 62.472 61.300 -0.010 0.000 1.347 550 I CB -0.452 37.546 38.000 -0.003 0.000 1.044 550 I HN 0.353 nan 8.210 nan 0.000 0.408 551 L N 0.585 121.803 121.223 -0.008 0.000 2.012 551 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 551 L C 2.429 179.296 176.870 -0.006 0.000 1.073 551 L CA 1.777 56.617 54.840 -0.000 0.000 0.748 551 L CB -0.601 41.442 42.059 -0.026 0.000 0.891 551 L HN -0.021 nan 8.230 nan 0.000 0.431 552 V N 0.526 120.426 119.914 -0.023 0.000 2.282 552 V HA -0.382 3.735 4.120 -0.005 0.000 0.249 552 V C 2.735 178.831 176.094 0.004 0.000 1.057 552 V CA 2.304 64.594 62.300 -0.016 0.000 1.032 552 V CB -0.959 30.852 31.823 -0.020 0.000 0.645 552 V HN 0.828 nan 8.190 nan 0.000 0.447 553 Q N -0.627 119.176 119.800 0.005 0.000 2.172 553 Q HA -0.187 4.151 4.340 -0.005 0.000 0.200 553 Q C 1.987 178.000 176.000 0.021 0.000 0.964 553 Q CA 1.585 57.395 55.803 0.012 0.000 0.855 553 Q CB -0.312 28.431 28.738 0.008 0.000 0.918 553 Q HN 0.554 nan 8.270 nan 0.000 0.444 554 E N 1.220 121.435 120.200 0.025 0.000 2.051 554 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 554 E C 2.176 178.807 176.600 0.051 0.000 0.991 554 E CA 1.007 57.429 56.400 0.038 0.000 0.799 554 E CB -0.184 29.542 29.700 0.043 0.000 0.748 554 E HN 0.464 nan 8.360 nan 0.000 0.449 555 L N 0.896 122.149 121.223 0.051 0.000 2.131 555 L HA -0.154 4.183 4.340 -0.005 0.000 0.210 555 L C 2.614 179.515 176.870 0.053 0.000 1.092 555 L CA 1.092 55.968 54.840 0.059 0.000 0.759 555 L CB -0.419 41.668 42.059 0.046 0.000 0.903 555 L HN 0.094 nan 8.230 nan 0.000 0.435 556 V N -3.128 116.811 119.914 0.042 0.000 2.649 556 V HA -0.065 4.053 4.120 -0.005 0.000 0.248 556 V C 2.785 178.906 176.094 0.045 0.000 1.054 556 V CA 1.475 63.800 62.300 0.042 0.000 1.073 556 V CB -0.829 31.013 31.823 0.032 0.000 0.699 556 V HN 0.316 nan 8.190 nan 0.000 0.463 557 K N 1.014 121.439 120.400 0.042 0.000 2.009 557 K HA -0.120 4.197 4.320 -0.005 0.000 0.210 557 K C 2.155 178.789 176.600 0.057 0.000 1.049 557 K CA 2.137 58.449 56.287 0.043 0.000 0.929 557 K CB -1.312 31.209 32.500 0.035 0.000 0.714 557 K HN 0.546 nan 8.250 nan 0.000 0.440 558 L N 0.573 121.836 121.223 0.066 0.000 2.012 558 L HA -0.098 4.239 4.340 -0.005 0.000 0.210 558 L C 2.622 179.551 176.870 0.098 0.000 1.073 558 L CA 2.741 57.631 54.840 0.083 0.000 0.748 558 L CB -0.678 41.434 42.059 0.088 0.000 0.891 558 L HN 0.455 nan 8.230 nan 0.000 0.431 559 T N -1.074 113.531 114.554 0.085 0.000 2.951 559 T HA -0.084 4.263 4.350 -0.005 0.000 0.268 559 T C 1.971 176.740 174.700 0.116 0.000 1.073 559 T CA 1.501 63.658 62.100 0.096 0.000 1.134 559 T CB -0.032 68.880 68.868 0.073 0.000 0.884 559 T HN 0.523 nan 8.240 nan 0.000 0.479 560 K N 1.711 122.162 120.400 0.084 0.000 2.062 560 K HA 0.066 4.383 4.320 -0.005 0.000 0.205 560 K C 2.029 178.668 176.600 0.066 0.000 1.051 560 K CA 1.424 57.751 56.287 0.067 0.000 0.941 560 K CB -1.043 31.485 32.500 0.047 0.000 0.719 560 K HN 0.418 nan 8.250 nan 0.000 0.440 561 N N 0.121 118.864 118.700 0.072 0.000 2.166 561 N HA -0.207 4.530 4.740 -0.005 0.000 0.186 561 N C 1.826 177.376 175.510 0.067 0.000 1.019 561 N CA 1.412 54.497 53.050 0.059 0.000 0.856 561 N CB -0.277 38.246 38.487 0.061 0.000 0.993 561 N HN 0.711 nan 8.380 nan 0.000 0.426 562 H N 0.790 119.871 119.070 0.018 0.000 2.389 562 H HA -0.008 4.545 4.556 -0.005 0.000 0.299 562 H C 1.523 176.853 175.328 0.004 0.000 1.081 562 H CA 1.349 57.403 56.048 0.010 0.000 1.345 562 H CB 0.384 30.158 29.762 0.020 0.000 1.393 562 H HN 0.372 nan 8.280 nan 0.000 0.520 563 Q N 0.401 120.252 119.800 0.084 0.000 2.123 563 Q HA -0.118 4.219 4.340 -0.005 0.000 0.199 563 Q C 2.457 178.437 176.000 -0.035 0.000 0.966 563 Q CA 1.757 57.580 55.803 0.034 0.000 0.845 563 Q CB 0.172 28.956 28.738 0.076 0.000 0.907 563 Q HN 0.580 nan 8.270 nan 0.000 0.439 564 K N -0.027 120.358 120.400 -0.025 0.000 2.062 564 K HA -0.057 4.260 4.320 -0.005 0.000 0.205 564 K C 1.549 178.112 176.600 -0.061 0.000 1.051 564 K CA 1.439 57.708 56.287 -0.031 0.000 0.941 564 K CB -0.119 32.375 32.500 -0.011 0.000 0.719 564 K HN -0.015 nan 8.250 nan 0.000 0.440 565 N N 1.246 119.888 118.700 -0.097 0.000 2.149 565 N HA -0.164 4.573 4.740 -0.005 0.000 0.188 565 N C 1.762 177.177 175.510 -0.157 0.000 1.019 565 N CA 1.175 54.152 53.050 -0.122 0.000 0.857 565 N CB -0.241 38.154 38.487 -0.154 0.000 0.997 565 N HN 0.331 nan 8.380 nan 0.000 0.426 566 R N 1.323 121.686 120.500 -0.228 0.000 2.115 566 R HA -0.032 4.305 4.340 -0.005 0.000 0.230 566 R C 1.387 177.631 176.300 -0.093 0.000 1.111 566 R CA 0.969 56.952 56.100 -0.195 0.000 0.976 566 R CB 0.092 30.262 30.300 -0.216 0.000 0.870 566 R HN 0.376 nan 8.270 nan 0.000 0.445 567 E N -0.253 119.908 120.200 -0.065 0.000 2.204 567 E HA -0.142 4.205 4.350 -0.005 0.000 0.195 567 E C 1.299 177.885 176.600 -0.023 0.000 0.990 567 E CA 0.944 57.324 56.400 -0.033 0.000 0.821 567 E CB 0.025 29.713 29.700 -0.021 0.000 0.750 567 E HN 0.341 nan 8.360 nan 0.000 0.477 568 A N 1.131 123.934 122.820 -0.028 0.000 2.276 568 A HA 0.109 4.427 4.320 -0.005 0.000 0.212 568 A C 0.746 178.330 177.584 0.001 0.000 1.230 568 A CA 0.027 52.059 52.037 -0.009 0.000 0.844 568 A CB -0.212 18.784 19.000 -0.006 0.000 0.860 568 A HN 0.067 nan 8.150 nan 0.000 0.486 569 I N 1.949 122.513 120.570 -0.011 0.000 2.359 569 I HA 0.238 4.405 4.170 -0.005 0.000 0.284 569 I C -0.758 175.367 176.117 0.013 0.000 1.018 569 I CA -0.732 60.568 61.300 -0.001 0.000 1.173 569 I CB 1.013 38.987 38.000 -0.043 0.000 1.326 569 I HN 0.377 nan 8.210 nan 0.000 0.462 570 N N 3.289 122.012 118.700 0.037 0.000 2.531 570 N HA 0.301 5.038 4.740 -0.005 0.000 0.290 570 N C 0.199 175.749 175.510 0.066 0.000 1.257 570 N CA -0.807 52.269 53.050 0.043 0.000 0.863 570 N CB 0.672 39.182 38.487 0.038 0.000 1.320 570 N HN 0.189 nan 8.380 nan 0.000 0.538 571 D N -0.770 119.671 120.400 0.068 0.000 2.221 571 D HA -0.155 4.482 4.640 -0.005 0.000 0.204 571 D C 0.606 176.965 176.300 0.097 0.000 0.982 571 D CA 1.224 55.278 54.000 0.090 0.000 0.857 571 D CB -0.134 40.709 40.800 0.072 0.000 0.934 571 D HN 0.699 nan 8.370 nan 0.000 0.475 572 D N -0.460 119.988 120.400 0.080 0.000 2.149 572 D HA -0.081 4.556 4.640 -0.005 0.000 0.201 572 D C 2.005 178.367 176.300 0.102 0.000 0.972 572 D CA 0.365 54.412 54.000 0.078 0.000 0.835 572 D CB 0.297 41.131 40.800 0.057 0.000 0.966 572 D HN -0.060 nan 8.370 nan 0.000 0.476 573 V N 0.431 120.417 119.914 0.120 0.000 2.379 573 V HA -0.150 3.967 4.120 -0.005 0.000 0.245 573 V C 2.456 178.727 176.094 0.294 0.000 1.044 573 V CA 0.971 63.384 62.300 0.188 0.000 1.036 573 V CB -0.320 31.608 31.823 0.175 0.000 0.664 573 V HN 0.277 nan 8.190 nan 0.000 0.453 574 I N 0.720 121.414 120.570 0.206 0.000 2.118 574 I HA -0.321 3.846 4.170 -0.005 0.000 0.241 574 I C 2.733 178.998 176.117 0.246 0.000 1.070 574 I CA 1.766 63.186 61.300 0.201 0.000 1.327 574 I CB -0.664 37.422 38.000 0.142 0.000 1.034 574 I HN 0.306 nan 8.210 nan 0.000 0.405 575 A N 0.558 123.493 122.820 0.192 0.000 1.958 575 A HA -0.297 4.020 4.320 -0.005 0.000 0.221 575 A C 2.285 179.956 177.584 0.145 0.000 1.178 575 A CA 2.077 54.212 52.037 0.164 0.000 0.642 575 A CB -0.596 18.476 19.000 0.119 0.000 0.816 575 A HN 0.389 nan 8.150 nan 0.000 0.453 576 K N -1.762 118.709 120.400 0.120 0.000 2.097 576 K HA -0.083 4.234 4.320 -0.005 0.000 0.206 576 K C 1.549 178.133 176.600 -0.027 0.000 1.049 576 K CA 1.591 57.881 56.287 0.005 0.000 0.933 576 K CB -0.275 32.169 32.500 -0.094 0.000 0.717 576 K HN 0.553 nan 8.250 nan 0.000 0.442 577 F N -0.041 119.953 119.950 0.074 0.000 2.270 577 F HA -0.118 4.406 4.527 -0.005 0.000 0.295 577 F C 2.745 178.620 175.800 0.125 0.000 1.087 577 F CA 1.224 59.269 58.000 0.076 0.000 1.365 577 F CB -0.345 38.664 39.000 0.016 0.000 1.056 577 F HN 0.042 nan 8.300 nan 0.000 0.506 578 T N -1.151 113.584 114.554 0.303 0.000 3.067 578 T HA -0.057 4.290 4.350 -0.005 0.000 0.261 578 T C 0.797 175.723 174.700 0.377 0.000 1.110 578 T CA -0.023 62.246 62.100 0.282 0.000 1.113 578 T CB -0.738 68.269 68.868 0.232 0.000 0.917 578 T HN 0.014 nan 8.240 nan 0.000 0.499 579 N N 2.111 120.972 118.700 0.269 0.000 2.414 579 N HA 0.011 4.748 4.740 -0.005 0.000 0.268 579 N C 0.916 176.519 175.510 0.155 0.000 1.286 579 N CA 0.243 53.400 53.050 0.179 0.000 0.896 579 N CB 0.804 39.337 38.487 0.078 0.000 1.093 579 N HN 0.378 nan 8.380 nan 0.000 0.480 580 K N 1.788 122.256 120.400 0.113 0.000 2.211 580 K HA -0.049 4.268 4.320 -0.005 0.000 0.203 580 K C -0.130 176.335 176.600 -0.224 0.000 1.050 580 K CA 0.508 56.759 56.287 -0.060 0.000 0.945 580 K CB -0.033 32.547 32.500 0.133 0.000 0.732 580 K HN 0.677 nan 8.250 nan 0.000 0.451 581 S N 1.047 116.654 115.700 -0.155 0.000 2.508 581 S HA 0.419 4.886 4.470 -0.005 0.000 0.284 581 S C -0.469 174.038 174.600 -0.155 0.000 1.192 581 S CA -0.994 57.097 58.200 -0.182 0.000 1.070 581 S CB 1.548 64.639 63.200 -0.180 0.000 1.004 581 S HN 0.115 nan 8.310 nan 0.000 0.493 582 R N 1.111 121.516 120.500 -0.159 0.000 2.545 582 R HA 0.362 4.699 4.340 -0.005 0.000 0.289 582 R C -0.285 175.945 176.300 -0.116 0.000 1.327 582 R CA -0.236 55.778 56.100 -0.144 0.000 1.040 582 R CB 0.477 30.663 30.300 -0.190 0.000 1.176 582 R HN 0.940 nan 8.270 nan 0.000 0.518 583 E N 3.088 123.234 120.200 -0.090 0.000 2.311 583 E HA 0.016 4.363 4.350 -0.005 0.000 0.247 583 E C -0.289 176.272 176.600 -0.065 0.000 1.215 583 E CA 0.501 56.859 56.400 -0.069 0.000 0.957 583 E CB 0.117 29.783 29.700 -0.056 0.000 1.020 583 E HN 0.491 nan 8.360 nan 0.000 0.461 584 Q N 0.189 119.950 119.800 -0.066 0.000 2.495 584 Q HA 0.617 4.954 4.340 -0.005 0.000 0.287 584 Q C -0.591 175.387 176.000 -0.035 0.000 1.078 584 Q CA -0.909 54.859 55.803 -0.058 0.000 0.793 584 Q CB 2.284 30.971 28.738 -0.086 0.000 1.459 584 Q HN 0.606 nan 8.270 nan 0.000 0.422 585 L N 2.958 124.169 121.223 -0.019 0.000 2.426 585 L HA 0.302 4.639 4.340 -0.005 0.000 0.255 585 L C 0.231 177.111 176.870 0.017 0.000 1.080 585 L CA 0.056 54.895 54.840 -0.002 0.000 0.960 585 L CB 0.302 42.360 42.059 -0.002 0.000 1.326 585 L HN 0.531 nan 8.230 nan 0.000 0.441 586 L N 1.581 122.822 121.223 0.030 0.000 2.616 586 L HA 0.203 4.540 4.340 -0.005 0.000 0.229 586 L C 1.193 178.100 176.870 0.062 0.000 1.110 586 L CA 0.431 55.314 54.840 0.071 0.000 0.884 586 L CB 0.184 42.329 42.059 0.143 0.000 1.115 586 L HN 0.549 nan 8.230 nan 0.000 0.481 587 K N 0.000 120.423 120.400 0.038 0.000 2.780 587 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 587 K CA 0.000 56.306 56.287 0.031 0.000 0.838 587 K CB 0.000 32.517 32.500 0.029 0.000 1.064 587 K HN 0.000 nan 8.250 nan 0.000 0.543