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 2a8h_1_B DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYVGSPR ANSHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERS 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.375 177.300 0.125 0.000 1.155 218 P CA 0.000 63.282 63.100 0.303 0.000 0.800 218 P CB 0.000 31.806 31.700 0.176 0.000 0.726 219 D N 3.745 124.242 120.400 0.162 0.000 2.339 219 D HA 0.276 4.916 4.640 -0.000 0.000 0.241 219 D C -1.787 174.528 176.300 0.025 0.000 1.183 219 D CA -1.631 52.426 54.000 0.095 0.000 0.859 219 D CB 1.378 42.253 40.800 0.125 0.000 1.067 219 D HN 0.086 nan 8.370 nan 0.000 0.484 220 P HA -0.054 nan 4.420 nan 0.000 0.281 220 P C 0.840 178.152 177.300 0.020 0.000 1.274 220 P CA 0.011 63.093 63.100 -0.029 0.000 0.794 220 P CB 0.411 32.096 31.700 -0.025 0.000 1.201 221 M N -4.318 115.295 119.600 0.021 0.000 2.820 221 M HA -0.266 4.214 4.480 -0.000 0.000 0.153 221 M C 0.137 176.483 176.300 0.077 0.000 0.690 221 M CA 1.899 57.223 55.300 0.041 0.000 0.582 221 M CB -1.702 30.920 32.600 0.037 0.000 2.135 221 M HN 0.397 nan 8.290 nan 0.000 0.263 222 K N 0.604 121.074 120.400 0.115 0.000 3.253 222 K HA 0.310 4.630 4.320 -0.000 0.000 0.174 222 K C 0.036 176.850 176.600 0.358 0.000 1.071 222 K CA 0.217 56.632 56.287 0.212 0.000 0.836 222 K CB 0.061 32.666 32.500 0.175 0.000 0.922 222 K HN 0.675 nan 8.250 nan 0.000 0.565 223 N N -1.200 117.652 118.700 0.254 0.000 2.143 223 N HA 0.027 4.767 4.740 -0.000 0.000 0.222 223 N C -0.641 174.975 175.510 0.178 0.000 1.264 223 N CA -0.428 52.779 53.050 0.263 0.000 0.897 223 N CB 0.926 39.254 38.487 -0.264 0.000 1.092 223 N HN -0.178 nan 8.380 nan 0.000 0.516 224 T N 0.810 115.360 114.554 -0.007 0.000 2.890 224 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 224 T C -0.903 173.534 174.700 -0.439 0.000 0.993 224 T CA -0.485 61.495 62.100 -0.199 0.000 0.979 224 T CB 1.413 70.232 68.868 -0.082 0.000 0.967 224 T HN 0.197 nan 8.240 nan 0.000 0.441 225 c N 6.235 124.390 118.600 -0.742 0.000 2.595 225 c HA 0.239 4.809 4.570 -0.000 0.000 0.374 225 c C 0.619 174.584 174.090 -0.209 0.000 1.250 225 c CA -0.663 55.323 56.329 -0.572 0.000 1.595 225 c CB -1.533 40.667 42.510 -0.517 0.000 2.257 225 c HN 0.585 nan 8.230 nan 0.000 0.568 226 K N 5.606 125.933 120.400 -0.122 0.000 2.326 226 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 226 K C -0.298 176.288 176.600 -0.024 0.000 1.018 226 K CA 0.182 56.436 56.287 -0.054 0.000 0.962 226 K CB 0.713 33.195 32.500 -0.029 0.000 0.953 226 K HN 0.692 nan 8.250 nan 0.000 0.475 227 L N 2.837 124.061 121.223 0.001 0.000 2.346 227 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 227 L C -0.285 176.619 176.870 0.057 0.000 1.007 227 L CA -1.403 53.460 54.840 0.039 0.000 0.818 227 L CB 1.435 43.526 42.059 0.053 0.000 1.284 227 L HN 0.327 nan 8.230 nan 0.000 0.424 228 L N 3.650 124.920 121.223 0.078 0.000 2.281 228 L HA 0.462 4.802 4.340 -0.000 0.000 0.285 228 L C -0.660 176.312 176.870 0.170 0.000 1.074 228 L CA 0.094 54.995 54.840 0.101 0.000 0.817 228 L CB 1.364 43.469 42.059 0.077 0.000 1.168 228 L HN 0.291 nan 8.230 nan 0.000 0.434 229 V N 6.354 126.369 119.914 0.168 0.000 2.384 229 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 229 V C -0.337 175.882 176.094 0.208 0.000 1.020 229 V CA -0.557 61.879 62.300 0.226 0.000 0.850 229 V CB 1.674 33.604 31.823 0.178 0.000 0.987 229 V HN 0.571 nan 8.190 nan 0.000 0.436 230 V N 4.503 124.557 119.914 0.233 0.000 2.409 230 V HA 0.744 4.864 4.120 -0.000 0.000 0.291 230 V C 0.296 176.475 176.094 0.143 0.000 1.020 230 V CA -0.534 61.888 62.300 0.203 0.000 0.848 230 V CB 1.810 33.813 31.823 0.300 0.000 0.990 230 V HN 0.936 nan 8.190 nan 0.000 0.430 231 A N 4.043 126.941 122.820 0.130 0.000 2.271 231 A HA 0.702 5.022 4.320 -0.000 0.000 0.317 231 A C -0.114 177.600 177.584 0.216 0.000 1.245 231 A CA -0.668 51.430 52.037 0.103 0.000 0.857 231 A CB 0.454 19.518 19.000 0.107 0.000 1.175 231 A HN 0.901 nan 8.150 nan 0.000 0.512 232 D N 1.538 122.074 120.400 0.226 0.000 2.414 232 D HA -0.016 4.624 4.640 -0.000 0.000 0.251 232 D C 1.343 177.763 176.300 0.200 0.000 1.252 232 D CA 0.138 54.272 54.000 0.223 0.000 0.999 232 D CB 0.096 41.005 40.800 0.181 0.000 1.093 232 D HN 0.692 nan 8.370 nan 0.000 0.515 233 H N -0.003 119.186 119.070 0.199 0.000 2.421 233 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 233 H C 1.555 177.015 175.328 0.220 0.000 1.087 233 H CA 1.066 57.223 56.048 0.183 0.000 1.330 233 H CB -0.164 29.667 29.762 0.116 0.000 1.388 233 H HN 0.356 nan 8.280 nan 0.000 0.526 234 R N -0.127 120.160 120.500 -0.356 0.000 2.070 234 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 234 R C 2.424 178.826 176.300 0.171 0.000 1.137 234 R CA 1.692 57.803 56.100 0.018 0.000 0.945 234 R CB -0.532 29.808 30.300 0.067 0.000 0.845 234 R HN 0.252 nan 8.270 nan 0.000 0.430 235 F N 0.529 120.534 119.950 0.092 0.000 2.095 235 F HA -0.297 4.229 4.527 -0.000 0.000 0.298 235 F C 2.254 178.049 175.800 -0.010 0.000 1.104 235 F CA 1.549 59.594 58.000 0.075 0.000 1.232 235 F CB -0.518 38.560 39.000 0.130 0.000 0.987 235 F HN 0.019 nan 8.300 nan 0.000 0.475 236 Y N 1.013 121.406 120.300 0.154 0.000 2.081 236 Y HA -0.331 4.219 4.550 -0.000 0.000 0.280 236 Y C 2.779 178.576 175.900 -0.171 0.000 1.163 236 Y CA 2.518 60.631 58.100 0.023 0.000 1.135 236 Y CB -0.729 37.775 38.460 0.072 0.000 0.970 236 Y HN 0.075 nan 8.280 nan 0.000 0.498 237 R N -1.224 119.149 120.500 -0.211 0.000 2.075 237 R HA -0.201 4.139 4.340 -0.000 0.000 0.230 237 R C 2.177 178.044 176.300 -0.722 0.000 1.140 237 R CA 2.340 58.109 56.100 -0.552 0.000 0.928 237 R CB -0.797 29.071 30.300 -0.719 0.000 0.834 237 R HN 0.477 nan 8.270 nan 0.000 0.429 238 Y N -0.915 119.104 120.300 -0.469 0.000 2.337 238 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 238 Y C 2.298 177.713 175.900 -0.809 0.000 1.123 238 Y CA 0.461 58.124 58.100 -0.728 0.000 1.201 238 Y CB 0.159 37.893 38.460 -1.209 0.000 1.011 238 Y HN 0.097 nan 8.280 nan 0.000 0.545 239 M N -1.377 117.733 119.600 -0.816 0.000 2.552 239 M HA 0.205 4.685 4.480 -0.000 0.000 0.264 239 M C 2.182 178.052 176.300 -0.716 0.000 1.159 239 M CA 0.991 55.716 55.300 -0.958 0.000 1.176 239 M CB -1.182 30.327 32.600 -1.819 0.000 1.327 239 M HN 0.272 nan 8.290 nan 0.000 0.481 240 G N 0.036 108.469 108.800 -0.613 0.000 2.813 240 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.209 240 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.209 240 G C 0.611 175.262 174.900 -0.415 0.000 1.150 240 G CA -0.201 44.661 45.100 -0.397 0.000 0.785 240 G HN 0.520 nan 8.290 nan 0.000 0.535 241 R N -1.333 118.899 120.500 -0.445 0.000 3.336 241 R HA -0.173 4.167 4.340 -0.000 0.000 0.260 241 R C 1.382 177.427 176.300 -0.425 0.000 1.032 241 R CA 0.375 56.255 56.100 -0.367 0.000 0.693 241 R CB -2.057 28.099 30.300 -0.241 0.000 1.134 241 R HN 0.975 nan 8.270 nan 0.000 0.433 242 G N -0.340 108.058 108.800 -0.671 0.000 2.258 242 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.274 242 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.274 242 G C -0.141 174.332 174.900 -0.710 0.000 1.021 242 G CA 1.021 45.648 45.100 -0.788 0.000 0.798 242 G HN 0.579 nan 8.290 nan 0.000 0.507 243 E N -1.348 118.416 120.200 -0.725 0.000 2.317 243 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 243 E C 0.752 177.358 176.600 0.010 0.000 0.885 243 E CA -0.395 55.884 56.400 -0.202 0.000 0.760 243 E CB 1.611 31.236 29.700 -0.126 0.000 1.227 243 E HN 0.249 nan 8.360 nan 0.000 0.434 244 E N 1.506 121.843 120.200 0.229 0.000 2.190 244 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 244 E C 1.489 178.176 176.600 0.145 0.000 0.978 244 E CA 1.328 57.892 56.400 0.274 0.000 0.839 244 E CB 0.213 30.043 29.700 0.217 0.000 0.787 244 E HN 0.466 nan 8.360 nan 0.000 0.473 245 S N 0.124 115.877 115.700 0.089 0.000 2.355 245 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 245 S C 2.102 176.738 174.600 0.060 0.000 1.031 245 S CA 1.611 59.849 58.200 0.062 0.000 0.993 245 S CB -0.867 62.356 63.200 0.039 0.000 0.859 245 S HN 0.248 nan 8.310 nan 0.000 0.453 246 T N 2.240 116.814 114.554 0.033 0.000 2.746 246 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 246 T C 2.024 176.768 174.700 0.074 0.000 1.039 246 T CA 1.928 64.041 62.100 0.023 0.000 1.142 246 T CB -1.090 67.748 68.868 -0.051 0.000 0.866 246 T HN 0.593 nan 8.240 nan 0.000 0.444 247 T N 2.037 116.642 114.554 0.085 0.000 2.708 247 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 247 T C 2.321 177.158 174.700 0.228 0.000 1.037 247 T CA 1.739 63.960 62.100 0.202 0.000 1.146 247 T CB -0.799 68.245 68.868 0.294 0.000 0.865 247 T HN 0.416 nan 8.240 nan 0.000 0.435 248 T N 2.684 117.332 114.554 0.157 0.000 2.708 248 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 248 T C 2.038 176.793 174.700 0.091 0.000 1.037 248 T CA 1.157 63.322 62.100 0.109 0.000 1.146 248 T CB -0.428 68.492 68.868 0.085 0.000 0.865 248 T HN 0.302 nan 8.240 nan 0.000 0.435 249 N N 0.514 119.270 118.700 0.093 0.000 2.166 249 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 249 N C 1.513 177.072 175.510 0.083 0.000 1.019 249 N CA 0.922 54.012 53.050 0.068 0.000 0.856 249 N CB -0.619 37.902 38.487 0.056 0.000 0.993 249 N HN 0.498 nan 8.380 nan 0.000 0.426 250 Y N 1.294 121.608 120.300 0.023 0.000 2.165 250 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 250 Y C 2.093 177.986 175.900 -0.013 0.000 1.155 250 Y CA 1.441 59.561 58.100 0.033 0.000 1.164 250 Y CB -0.177 38.340 38.460 0.096 0.000 0.978 250 Y HN -0.019 nan 8.280 nan 0.000 0.513 251 L N -0.812 120.493 121.223 0.136 0.000 2.095 251 L HA -0.145 4.195 4.340 -0.000 0.000 0.204 251 L C 2.337 179.138 176.870 -0.115 0.000 1.080 251 L CA 0.804 55.580 54.840 -0.107 0.000 0.759 251 L CB -0.422 41.496 42.059 -0.234 0.000 0.914 251 L HN 0.239 nan 8.230 nan 0.000 0.439 252 I N -0.037 120.504 120.570 -0.048 0.000 2.208 252 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 252 I C 2.472 178.553 176.117 -0.061 0.000 1.097 252 I CA 1.511 62.787 61.300 -0.039 0.000 1.363 252 I CB -0.273 37.719 38.000 -0.012 0.000 1.051 252 I HN 0.331 nan 8.210 nan 0.000 0.413 253 E N 0.573 120.720 120.200 -0.087 0.000 2.072 253 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 253 E C 2.265 178.782 176.600 -0.138 0.000 0.985 253 E CA 1.080 57.413 56.400 -0.111 0.000 0.801 253 E CB -0.122 29.497 29.700 -0.136 0.000 0.750 253 E HN 0.479 nan 8.360 nan 0.000 0.452 254 L N 1.031 122.132 121.223 -0.202 0.000 2.027 254 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 254 L C 2.204 179.038 176.870 -0.059 0.000 1.074 254 L CA 0.980 55.720 54.840 -0.167 0.000 0.745 254 L CB -0.075 41.861 42.059 -0.204 0.000 0.898 254 L HN 0.079 nan 8.230 nan 0.000 0.433 255 I N 0.428 120.967 120.570 -0.052 0.000 2.226 255 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 255 I C 2.221 178.331 176.117 -0.010 0.000 1.100 255 I CA 1.735 63.028 61.300 -0.013 0.000 1.374 255 I CB -1.418 36.575 38.000 -0.013 0.000 1.057 255 I HN 0.450 nan 8.210 nan 0.000 0.413 256 D N 0.855 121.241 120.400 -0.023 0.000 2.104 256 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 256 D C 2.370 178.671 176.300 0.002 0.000 0.994 256 D CA 1.470 55.463 54.000 -0.012 0.000 0.830 256 D CB 0.070 40.857 40.800 -0.023 0.000 0.959 256 D HN 0.188 nan 8.370 nan 0.000 0.452 257 R N -0.310 120.183 120.500 -0.010 0.000 2.096 257 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 257 R C 2.407 178.730 176.300 0.038 0.000 1.127 257 R CA 1.008 57.109 56.100 0.001 0.000 0.968 257 R CB -0.292 29.994 30.300 -0.023 0.000 0.861 257 R HN 0.195 nan 8.270 nan 0.000 0.440 258 V N 1.327 121.276 119.914 0.058 0.000 2.427 258 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 258 V C 1.895 178.113 176.094 0.207 0.000 1.051 258 V CA 1.990 64.370 62.300 0.133 0.000 1.048 258 V CB -0.483 31.413 31.823 0.121 0.000 0.666 258 V HN 0.277 nan 8.190 nan 0.000 0.456 259 D N 0.366 120.831 120.400 0.109 0.000 2.149 259 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 259 D C 1.753 178.137 176.300 0.141 0.000 0.990 259 D CA 1.367 55.435 54.000 0.113 0.000 0.839 259 D CB -0.149 40.675 40.800 0.039 0.000 0.948 259 D HN 0.389 nan 8.370 nan 0.000 0.460 260 D N -0.294 120.159 120.400 0.089 0.000 2.149 260 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 260 D C 2.229 178.570 176.300 0.068 0.000 0.990 260 D CA 0.667 54.703 54.000 0.060 0.000 0.839 260 D CB -0.189 40.626 40.800 0.027 0.000 0.948 260 D HN 0.406 nan 8.370 nan 0.000 0.460 261 I N -0.274 120.352 120.570 0.093 0.000 2.252 261 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 261 I C 2.129 178.278 176.117 0.054 0.000 1.102 261 I CA 0.871 62.196 61.300 0.042 0.000 1.385 261 I CB -0.241 37.759 38.000 -0.001 0.000 1.064 261 I HN -0.035 nan 8.210 nan 0.000 0.414 262 Y N 0.587 120.963 120.300 0.126 0.000 2.109 262 Y HA -0.183 4.367 4.550 0.000 0.000 0.285 262 Y C 2.821 178.822 175.900 0.169 0.000 1.131 262 Y CA 1.497 59.732 58.100 0.225 0.000 1.121 262 Y CB -0.449 38.110 38.460 0.166 0.000 0.987 262 Y HN -0.049 nan 8.280 nan 0.000 0.495 263 R N 0.385 121.047 120.500 0.270 0.000 2.127 263 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 263 R C 0.684 177.020 176.300 0.060 0.000 1.134 263 R CA 1.542 57.743 56.100 0.168 0.000 0.975 263 R CB -0.122 30.240 30.300 0.104 0.000 0.865 263 R HN 0.352 nan 8.270 nan 0.000 0.447 264 N N -0.141 118.562 118.700 0.005 0.000 2.235 264 N HA 0.016 4.756 4.740 -0.000 0.000 0.209 264 N C -0.669 174.748 175.510 -0.154 0.000 1.122 264 N CA 0.262 53.278 53.050 -0.057 0.000 0.845 264 N CB 1.153 39.617 38.487 -0.039 0.000 1.004 264 N HN 0.012 nan 8.380 nan 0.000 0.499 265 T N 1.003 115.384 114.554 -0.289 0.000 2.817 265 T HA 0.420 4.770 4.350 -0.000 0.000 0.293 265 T C 0.264 174.548 174.700 -0.692 0.000 0.964 265 T CA -0.495 61.242 62.100 -0.604 0.000 1.085 265 T CB 1.580 69.764 68.868 -1.140 0.000 0.921 265 T HN 0.099 nan 8.240 nan 0.000 0.502 266 A N 3.166 125.710 122.820 -0.459 0.000 2.391 266 A HA 0.369 4.689 4.320 -0.000 0.000 0.316 266 A C 0.575 178.008 177.584 -0.252 0.000 1.381 266 A CA -0.800 51.081 52.037 -0.260 0.000 0.998 266 A CB -0.193 18.740 19.000 -0.112 0.000 1.147 266 A HN 1.112 nan 8.150 nan 0.000 0.545 267 W N 1.087 122.448 121.300 0.102 0.000 2.425 267 W HA -0.059 4.601 4.660 0.000 0.000 0.277 267 W C 1.031 177.391 176.519 -0.265 0.000 1.231 267 W CA 1.019 58.388 57.345 0.040 0.000 1.248 267 W CB 0.193 29.823 29.460 0.283 0.000 1.117 267 W HN 0.806 nan 8.180 nan 0.000 0.568 268 D N -0.992 119.303 120.400 -0.175 0.000 2.427 268 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 268 D C 0.321 176.515 176.300 -0.178 0.000 1.157 268 D CA -0.014 53.703 54.000 -0.472 0.000 0.828 268 D CB -1.240 39.193 40.800 -0.612 0.000 0.974 268 D HN 0.020 nan 8.370 nan 0.000 0.498 269 N N -0.550 118.090 118.700 -0.101 0.000 2.678 269 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 269 N C 0.396 175.883 175.510 -0.037 0.000 1.136 269 N CA 1.200 54.211 53.050 -0.065 0.000 0.757 269 N CB -1.024 37.429 38.487 -0.057 0.000 1.135 269 N HN 0.598 nan 8.380 nan 0.000 0.565 270 A N -0.411 122.400 122.820 -0.015 0.000 2.446 270 A HA 0.741 5.061 4.320 -0.000 0.000 0.199 270 A C 1.411 179.027 177.584 0.052 0.000 1.677 270 A CA 0.613 52.660 52.037 0.016 0.000 1.600 270 A CB -0.326 18.686 19.000 0.020 0.000 1.583 270 A HN 0.199 nan 8.150 nan 0.000 0.551 271 G N -1.264 107.600 108.800 0.107 0.000 3.324 271 G HA2 0.370 4.330 3.960 -0.000 0.000 0.251 271 G HA3 0.370 4.330 3.960 -0.000 0.000 0.251 271 G C -0.398 174.642 174.900 0.235 0.000 1.072 271 G CA -0.013 45.165 45.100 0.130 0.000 0.787 271 G HN 0.231 nan 8.290 nan 0.000 0.537 272 F N 3.428 123.457 119.950 0.132 0.000 2.619 272 F HA 0.416 4.943 4.527 -0.000 0.000 0.350 272 F C 0.810 176.848 175.800 0.398 0.000 1.259 272 F CA -0.889 57.293 58.000 0.303 0.000 1.204 272 F CB -0.186 38.994 39.000 0.301 0.000 1.556 272 F HN 0.135 nan 8.300 nan 0.000 0.650 273 K N 1.268 121.760 120.400 0.154 0.000 2.548 273 K HA 0.752 5.072 4.320 -0.000 0.000 0.282 273 K C 0.168 176.734 176.600 -0.058 0.000 1.006 273 K CA -0.667 55.691 56.287 0.118 0.000 0.892 273 K CB 1.473 33.980 32.500 0.012 0.000 1.499 273 K HN 0.313 nan 8.250 nan 0.000 0.433 274 G N -0.365 108.428 108.800 -0.011 0.000 2.179 274 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 274 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 274 G C -0.900 173.912 174.900 -0.148 0.000 0.990 274 G CA -0.057 44.972 45.100 -0.118 0.000 0.646 274 G HN 0.460 nan 8.290 nan 0.000 0.517 275 Y N 0.980 121.406 120.300 0.209 0.000 2.336 275 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 275 Y C 1.191 177.290 175.900 0.332 0.000 1.046 275 Y CA 0.728 59.000 58.100 0.287 0.000 1.198 275 Y CB 1.616 40.328 38.460 0.420 0.000 1.182 275 Y HN 0.382 nan 8.280 nan 0.000 0.502 276 G N 2.345 111.328 108.800 0.305 0.000 2.871 276 G HA2 0.701 4.660 3.960 -0.000 0.000 0.282 276 G HA3 0.701 4.660 3.960 -0.000 0.000 0.282 276 G C -1.502 173.394 174.900 -0.007 0.000 1.212 276 G CA -0.897 44.306 45.100 0.171 0.000 0.812 276 G HN 0.653 nan 8.290 nan 0.000 0.547 277 I N -2.685 117.845 120.570 -0.067 0.000 2.692 277 I HA 0.743 4.913 4.170 -0.000 0.000 0.293 277 I C -1.321 174.757 176.117 -0.065 0.000 1.200 277 I CA -0.898 60.335 61.300 -0.111 0.000 1.036 277 I CB 2.315 40.196 38.000 -0.198 0.000 1.258 277 I HN 0.461 nan 8.210 nan 0.000 0.421 278 Q N 4.428 124.195 119.800 -0.056 0.000 2.456 278 Q HA 0.608 4.948 4.340 -0.000 0.000 0.283 278 Q C -1.250 174.739 176.000 -0.018 0.000 1.084 278 Q CA -0.987 54.797 55.803 -0.031 0.000 0.801 278 Q CB 3.557 32.280 28.738 -0.025 0.000 1.434 278 Q HN 0.641 nan 8.270 nan 0.000 0.419 279 I N 2.338 122.905 120.570 -0.004 0.000 2.363 279 I HA -0.034 4.136 4.170 -0.000 0.000 0.292 279 I C 1.148 177.271 176.117 0.011 0.000 1.075 279 I CA 0.153 61.461 61.300 0.012 0.000 1.333 279 I CB 0.817 38.826 38.000 0.016 0.000 1.415 279 I HN 0.754 nan 8.210 nan 0.000 0.502 280 E N 5.276 125.485 120.200 0.014 0.000 2.016 280 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 280 E C 0.112 176.724 176.600 0.020 0.000 0.985 280 E CA 1.680 58.087 56.400 0.012 0.000 0.802 280 E CB 0.376 30.081 29.700 0.008 0.000 0.762 280 E HN 0.471 nan 8.360 nan 0.000 0.448 281 Q N -0.526 119.293 119.800 0.032 0.000 2.377 281 Q HA 0.428 4.768 4.340 -0.000 0.000 0.279 281 Q C -1.026 175.009 176.000 0.058 0.000 1.049 281 Q CA -0.511 55.315 55.803 0.039 0.000 0.825 281 Q CB 2.121 30.880 28.738 0.036 0.000 1.401 281 Q HN 0.215 nan 8.270 nan 0.000 0.404 282 I N 2.144 122.749 120.570 0.058 0.000 2.406 282 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 282 I C -0.089 176.077 176.117 0.080 0.000 0.999 282 I CA -0.932 60.411 61.300 0.072 0.000 1.124 282 I CB 1.296 39.332 38.000 0.059 0.000 1.289 282 I HN 0.085 nan 8.210 nan 0.000 0.441 283 R N 6.626 127.189 120.500 0.106 0.000 2.338 283 R HA 0.548 4.888 4.340 -0.000 0.000 0.317 283 R C -0.855 175.518 176.300 0.120 0.000 0.968 283 R CA -0.894 55.273 56.100 0.113 0.000 0.849 283 R CB 1.768 32.157 30.300 0.148 0.000 1.128 283 R HN 0.449 nan 8.270 nan 0.000 0.448 284 I N 5.385 126.008 120.570 0.089 0.000 2.354 284 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 284 I C 0.280 176.399 176.117 0.004 0.000 1.007 284 I CA -0.730 60.617 61.300 0.078 0.000 1.167 284 I CB 0.972 39.019 38.000 0.077 0.000 1.320 284 I HN 0.348 nan 8.210 nan 0.000 0.458 285 L N 6.811 128.062 121.223 0.047 0.000 2.312 285 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 285 L C 1.482 178.278 176.870 -0.124 0.000 1.091 285 L CA -0.297 54.550 54.840 0.011 0.000 0.846 285 L CB 0.389 42.522 42.059 0.123 0.000 1.219 285 L HN 0.522 nan 8.230 nan 0.000 0.439 286 K N 1.288 121.492 120.400 -0.326 0.000 2.365 286 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 286 K C 0.499 176.956 176.600 -0.238 0.000 1.045 286 K CA 0.454 56.328 56.287 -0.690 0.000 0.962 286 K CB 0.151 32.270 32.500 -0.636 0.000 0.759 286 K HN 0.744 nan 8.250 nan 0.000 0.469 287 S N -0.513 115.145 115.700 -0.070 0.000 2.587 287 S HA 0.361 4.831 4.470 -0.000 0.000 0.269 287 S C -3.178 171.366 174.600 -0.093 0.000 1.154 287 S CA -1.757 56.427 58.200 -0.026 0.000 0.824 287 S CB 1.799 64.965 63.200 -0.057 0.000 1.118 287 S HN -0.266 nan 8.310 nan 0.000 0.462 288 P HA 0.221 nan 4.420 nan 0.000 0.265 288 P C -0.809 176.393 177.300 -0.162 0.000 1.193 288 P CA 0.131 62.974 63.100 -0.428 0.000 0.765 288 P CB 0.209 31.617 31.700 -0.487 0.000 0.823 289 Q N 2.970 122.712 119.800 -0.097 0.000 2.271 289 Q HA -0.005 4.335 4.340 -0.000 0.000 0.273 289 Q C -0.192 175.746 176.000 -0.104 0.000 1.051 289 Q CA 0.499 56.214 55.803 -0.146 0.000 0.901 289 Q CB -0.091 28.450 28.738 -0.328 0.000 1.174 289 Q HN 0.335 nan 8.270 nan 0.000 0.385 290 E N 3.108 123.249 120.200 -0.098 0.000 2.406 290 E HA 0.072 4.422 4.350 -0.000 0.000 0.258 290 E C -0.225 176.342 176.600 -0.056 0.000 1.043 290 E CA -0.048 56.314 56.400 -0.063 0.000 0.929 290 E CB 0.262 29.930 29.700 -0.054 0.000 0.969 290 E HN 0.538 nan 8.360 nan 0.000 0.462 291 V N 0.728 120.629 119.914 -0.021 0.000 2.966 291 V HA 0.485 4.605 4.120 -0.000 0.000 0.317 291 V C 0.002 176.095 176.094 -0.001 0.000 1.070 291 V CA -0.980 61.319 62.300 -0.002 0.000 1.008 291 V CB 1.481 33.324 31.823 0.033 0.000 1.070 291 V HN 0.453 nan 8.190 nan 0.000 0.457 292 K N 1.270 121.673 120.400 0.004 0.000 2.185 292 K HA 0.591 4.911 4.320 -0.000 0.000 0.240 292 K C -2.747 173.857 176.600 0.007 0.000 0.983 292 K CA -1.905 54.384 56.287 0.004 0.000 0.873 292 K CB 1.254 33.755 32.500 0.003 0.000 1.118 292 K HN 0.491 nan 8.250 nan 0.000 0.441 293 P HA -0.055 nan 4.420 nan 0.000 0.265 293 P C 0.555 177.858 177.300 0.006 0.000 1.187 293 P CA 0.840 63.944 63.100 0.007 0.000 0.766 293 P CB 0.381 32.085 31.700 0.007 0.000 0.820 294 G N 1.390 110.194 108.800 0.006 0.000 2.212 294 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.266 294 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.266 294 G C 0.013 174.903 174.900 -0.017 0.000 0.978 294 G CA 0.585 45.684 45.100 -0.000 0.000 0.632 294 G HN 0.749 nan 8.290 nan 0.000 0.537 295 E N 0.295 120.489 120.200 -0.010 0.000 2.183 295 E HA 0.691 5.041 4.350 -0.000 0.000 0.271 295 E C 0.084 176.683 176.600 -0.002 0.000 0.919 295 E CA -0.946 55.447 56.400 -0.012 0.000 0.781 295 E CB 1.162 30.870 29.700 0.013 0.000 1.140 295 E HN 0.545 nan 8.360 nan 0.000 0.402 296 K N 2.061 122.449 120.400 -0.020 0.000 2.295 296 K HA 0.599 4.919 4.320 -0.000 0.000 0.239 296 K C -1.265 175.465 176.600 0.217 0.000 0.991 296 K CA -1.025 55.288 56.287 0.044 0.000 0.845 296 K CB 1.705 34.106 32.500 -0.166 0.000 1.197 296 K HN 0.739 nan 8.250 nan 0.000 0.441 297 H N -0.035 119.164 119.070 0.216 0.000 3.086 297 H HA 0.088 4.644 4.556 -0.000 0.000 0.353 297 H C 0.012 175.487 175.328 0.246 0.000 1.134 297 H CA -0.836 55.333 56.048 0.201 0.000 1.248 297 H CB 0.872 30.681 29.762 0.079 0.000 1.878 297 H HN 0.731 nan 8.280 nan 0.000 0.527 298 Y N 2.731 122.834 120.300 -0.328 0.000 2.241 298 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 298 Y C 1.333 177.211 175.900 -0.036 0.000 1.166 298 Y CA 1.845 59.742 58.100 -0.339 0.000 1.203 298 Y CB -0.446 37.826 38.460 -0.313 0.000 0.977 298 Y HN 0.535 nan 8.280 nan 0.000 0.529 299 N N 1.082 119.538 118.700 -0.408 0.000 2.314 299 N HA 0.060 4.800 4.740 -0.000 0.000 0.200 299 N C 0.195 175.914 175.510 0.349 0.000 1.135 299 N CA -0.003 53.079 53.050 0.053 0.000 0.835 299 N CB -0.363 38.052 38.487 -0.121 0.000 0.989 299 N HN 0.612 nan 8.380 nan 0.000 0.478 300 M N -1.646 118.189 119.600 0.393 0.000 2.232 300 M HA 0.296 4.776 4.480 -0.000 0.000 0.321 300 M C 1.166 177.673 176.300 0.346 0.000 1.101 300 M CA 0.099 55.581 55.300 0.303 0.000 1.181 300 M CB 0.911 33.694 32.600 0.305 0.000 1.432 300 M HN -0.062 nan 8.290 nan 0.000 0.457 301 A N 2.161 125.070 122.820 0.149 0.000 1.972 301 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 301 A C 0.938 178.675 177.584 0.255 0.000 1.169 301 A CA 1.110 53.232 52.037 0.142 0.000 0.635 301 A CB -0.357 18.653 19.000 0.017 0.000 0.810 301 A HN 0.844 nan 8.150 nan 0.000 0.446 302 K N 0.890 121.415 120.400 0.208 0.000 2.185 302 K HA 0.407 4.727 4.320 -0.000 0.000 0.271 302 K C -0.272 176.419 176.600 0.152 0.000 1.013 302 K CA -0.314 56.059 56.287 0.144 0.000 0.943 302 K CB 0.973 33.514 32.500 0.068 0.000 0.998 302 K HN 0.188 nan 8.250 nan 0.000 0.468 303 S N 1.205 116.929 115.700 0.039 0.000 2.576 303 S HA 0.115 4.585 4.470 -0.000 0.000 0.276 303 S C -0.867 173.423 174.600 -0.517 0.000 1.339 303 S CA -0.378 57.710 58.200 -0.187 0.000 1.039 303 S CB 0.179 63.358 63.200 -0.036 0.000 0.902 303 S HN 0.458 nan 8.310 nan 0.000 0.516 304 Y N 3.597 123.062 120.300 -1.391 0.000 2.442 304 Y HA 0.448 4.998 4.550 -0.000 0.000 0.344 304 Y C -2.313 173.222 175.900 -0.608 0.000 0.976 304 Y CA -2.214 55.234 58.100 -1.085 0.000 1.040 304 Y CB 2.016 39.547 38.460 -1.548 0.000 1.228 304 Y HN 0.408 nan 8.280 nan 0.000 0.451 305 P HA -0.009 nan 4.420 nan 0.000 0.222 305 P C -0.564 176.407 177.300 -0.549 0.000 1.157 305 P CA 0.843 63.147 63.100 -1.328 0.000 0.816 305 P CB 0.333 31.393 31.700 -1.067 0.000 0.813 306 N N 0.986 119.476 118.700 -0.350 0.000 2.437 306 N HA 0.031 4.771 4.740 -0.000 0.000 0.243 306 N C 1.247 176.674 175.510 -0.138 0.000 1.041 306 N CA -0.214 52.721 53.050 -0.192 0.000 0.940 306 N CB 0.639 39.046 38.487 -0.134 0.000 1.133 306 N HN 0.043 nan 8.380 nan 0.000 0.506 307 E N 3.100 123.239 120.200 -0.102 0.000 2.268 307 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 307 E C 0.463 177.048 176.600 -0.024 0.000 0.995 307 E CA 0.912 57.279 56.400 -0.054 0.000 0.836 307 E CB 0.016 29.700 29.700 -0.027 0.000 0.763 307 E HN 0.700 nan 8.360 nan 0.000 0.491 308 E N 1.651 121.834 120.200 -0.029 0.000 2.110 308 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 308 E C 0.749 177.345 176.600 -0.008 0.000 0.988 308 E CA 0.741 57.133 56.400 -0.014 0.000 0.804 308 E CB -0.038 29.652 29.700 -0.018 0.000 0.745 308 E HN 0.254 nan 8.360 nan 0.000 0.458 309 K N 1.092 121.484 120.400 -0.014 0.000 2.132 309 K HA -0.000 4.320 4.320 -0.000 0.000 0.240 309 K C 0.849 177.452 176.600 0.005 0.000 1.036 309 K CA 0.090 56.373 56.287 -0.006 0.000 0.888 309 K CB 0.456 32.953 32.500 -0.005 0.000 1.071 309 K HN -0.066 nan 8.250 nan 0.000 0.502 310 D N -0.543 119.854 120.400 -0.004 0.000 2.183 310 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 310 D C -0.147 176.166 176.300 0.022 0.000 0.969 310 D CA 0.733 54.725 54.000 -0.012 0.000 0.842 310 D CB 0.355 41.111 40.800 -0.073 0.000 0.957 310 D HN 0.544 nan 8.370 nan 0.000 0.484 311 A N -1.114 121.735 122.820 0.049 0.000 2.469 311 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 311 A C -1.370 176.406 177.584 0.320 0.000 1.098 311 A CA -0.801 51.327 52.037 0.152 0.000 0.737 311 A CB 0.461 19.446 19.000 -0.024 0.000 1.312 311 A HN 0.201 nan 8.150 nan 0.000 0.414 312 W N 0.355 121.809 121.300 0.257 0.000 2.126 312 W HA 0.346 5.006 4.660 -0.000 0.000 0.346 312 W C 0.522 177.183 176.519 0.235 0.000 1.279 312 W CA 0.883 58.382 57.345 0.256 0.000 1.259 312 W CB 0.345 29.985 29.460 0.299 0.000 1.133 312 W HN 0.791 nan 8.180 nan 0.000 0.592 313 D N 1.104 121.716 120.400 0.354 0.000 2.451 313 D HA -0.047 4.593 4.640 -0.000 0.000 0.254 313 D C 1.053 177.434 176.300 0.135 0.000 1.204 313 D CA 0.148 54.262 54.000 0.191 0.000 0.896 313 D CB 1.122 41.993 40.800 0.119 0.000 1.136 313 D HN 0.222 nan 8.370 nan 0.000 0.499 314 V N 5.125 124.933 119.914 -0.177 0.000 2.278 314 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 314 V C 2.067 178.013 176.094 -0.247 0.000 1.062 314 V CA 1.932 63.903 62.300 -0.549 0.000 1.038 314 V CB -0.313 30.969 31.823 -0.902 0.000 0.646 314 V HN 0.674 nan 8.190 nan 0.000 0.447 315 K N -0.971 119.359 120.400 -0.116 0.000 2.063 315 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 315 K C 2.113 178.752 176.600 0.063 0.000 1.048 315 K CA 2.144 58.410 56.287 -0.034 0.000 0.928 315 K CB -0.304 32.202 32.500 0.010 0.000 0.713 315 K HN 0.490 nan 8.250 nan 0.000 0.442 316 M N 0.300 120.005 119.600 0.174 0.000 2.175 316 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 316 M C 2.259 178.743 176.300 0.308 0.000 1.063 316 M CA 0.931 56.429 55.300 0.331 0.000 1.119 316 M CB -0.323 32.591 32.600 0.524 0.000 1.377 316 M HN 0.097 nan 8.290 nan 0.000 0.415 317 L N 0.870 122.202 121.223 0.181 0.000 2.046 317 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 317 L C 2.153 178.899 176.870 -0.206 0.000 1.077 317 L CA 1.576 56.230 54.840 -0.311 0.000 0.747 317 L CB -0.758 41.076 42.059 -0.375 0.000 0.896 317 L HN 0.193 nan 8.230 nan 0.000 0.432 318 L N -0.326 120.825 121.223 -0.121 0.000 2.056 318 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 318 L C 2.371 179.299 176.870 0.096 0.000 1.078 318 L CA 1.714 56.507 54.840 -0.080 0.000 0.749 318 L CB -0.742 41.178 42.059 -0.232 0.000 0.901 318 L HN 0.411 nan 8.230 nan 0.000 0.433 319 E N -1.070 119.213 120.200 0.138 0.000 2.051 319 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 319 E C 2.118 178.821 176.600 0.171 0.000 0.991 319 E CA 1.235 57.756 56.400 0.202 0.000 0.799 319 E CB -0.173 29.641 29.700 0.189 0.000 0.748 319 E HN 0.432 nan 8.360 nan 0.000 0.449 320 Q N 0.520 120.397 119.800 0.127 0.000 2.096 320 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 320 Q C 1.807 177.897 176.000 0.150 0.000 0.982 320 Q CA 1.413 57.292 55.803 0.128 0.000 0.850 320 Q CB -0.444 28.327 28.738 0.054 0.000 0.901 320 Q HN 0.300 nan 8.270 nan 0.000 0.422 321 F N 0.254 120.113 119.950 -0.152 0.000 2.075 321 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 321 F C 2.078 177.765 175.800 -0.188 0.000 1.113 321 F CA 1.982 59.740 58.000 -0.402 0.000 1.218 321 F CB -0.676 37.973 39.000 -0.584 0.000 0.984 321 F HN 0.063 nan 8.300 nan 0.000 0.472 322 S N 0.391 116.002 115.700 -0.149 0.000 2.399 322 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 322 S C 1.851 176.423 174.600 -0.047 0.000 1.022 322 S CA 1.327 59.445 58.200 -0.136 0.000 0.983 322 S CB -1.075 62.203 63.200 0.130 0.000 0.803 322 S HN 0.534 nan 8.310 nan 0.000 0.480 323 F N 2.970 122.881 119.950 -0.065 0.000 2.060 323 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 323 F C 1.842 177.628 175.800 -0.023 0.000 1.120 323 F CA 1.600 59.583 58.000 -0.028 0.000 1.205 323 F CB -0.327 38.676 39.000 0.005 0.000 0.986 323 F HN 0.050 nan 8.300 nan 0.000 0.470 324 D N 0.188 120.685 120.400 0.162 0.000 2.218 324 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 324 D C 1.803 178.095 176.300 -0.014 0.000 0.976 324 D CA 1.132 55.218 54.000 0.143 0.000 0.853 324 D CB -0.109 40.900 40.800 0.348 0.000 0.939 324 D HN 0.335 nan 8.370 nan 0.000 0.481 325 I N -0.026 120.402 120.570 -0.237 0.000 3.976 325 I HA 0.160 4.330 4.170 -0.000 0.000 0.337 325 I C 1.794 177.767 176.117 -0.241 0.000 1.359 325 I CA -0.117 60.995 61.300 -0.315 0.000 1.098 325 I CB 0.073 37.590 38.000 -0.804 0.000 1.027 325 I HN -0.189 nan 8.210 nan 0.000 0.394 326 A N 0.212 122.927 122.820 -0.175 0.000 1.883 326 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 326 A C 2.266 179.821 177.584 -0.049 0.000 1.186 326 A CA 2.139 54.164 52.037 -0.019 0.000 0.624 326 A CB -0.650 18.348 19.000 -0.005 0.000 0.822 326 A HN 0.566 nan 8.150 nan 0.000 0.444 327 E N -0.319 119.839 120.200 -0.070 0.000 2.097 327 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 327 E C 1.828 178.353 176.600 -0.125 0.000 1.000 327 E CA 1.785 58.143 56.400 -0.069 0.000 0.804 327 E CB -0.135 29.535 29.700 -0.051 0.000 0.740 327 E HN 0.750 nan 8.360 nan 0.000 0.454 328 E N -0.454 119.669 120.200 -0.129 0.000 2.170 328 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 328 E C 1.748 178.239 176.600 -0.182 0.000 0.981 328 E CA 0.727 57.054 56.400 -0.122 0.000 0.830 328 E CB 0.088 29.745 29.700 -0.071 0.000 0.775 328 E HN 0.356 nan 8.360 nan 0.000 0.470 329 A N 0.874 123.542 122.820 -0.255 0.000 2.168 329 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 329 A C 2.133 179.436 177.584 -0.468 0.000 1.152 329 A CA 1.217 53.086 52.037 -0.280 0.000 0.716 329 A CB -0.421 18.444 19.000 -0.225 0.000 0.794 329 A HN 0.285 nan 8.150 nan 0.000 0.465 330 S N 0.082 115.350 115.700 -0.721 0.000 2.453 330 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 330 S C 1.523 175.931 174.600 -0.321 0.000 1.005 330 S CA 1.159 58.890 58.200 -0.783 0.000 0.949 330 S CB -0.237 62.505 63.200 -0.764 0.000 0.774 330 S HN 0.620 nan 8.310 nan 0.000 0.510 331 K N 1.160 121.427 120.400 -0.221 0.000 2.426 331 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 331 K C 0.205 176.757 176.600 -0.080 0.000 1.028 331 K CA 0.332 56.550 56.287 -0.116 0.000 1.047 331 K CB 0.390 32.840 32.500 -0.085 0.000 0.821 331 K HN 0.513 nan 8.250 nan 0.000 0.513 332 V N -3.435 116.424 119.914 -0.092 0.000 2.876 332 V HA 0.180 4.300 4.120 -0.000 0.000 0.312 332 V C 1.172 177.249 176.094 -0.028 0.000 1.085 332 V CA -1.431 60.842 62.300 -0.044 0.000 0.945 332 V CB 1.168 32.977 31.823 -0.025 0.000 1.017 332 V HN 0.148 nan 8.190 nan 0.000 0.428 333 c N 3.649 122.248 118.600 -0.001 0.000 2.398 333 c HA 0.096 4.666 4.570 -0.000 0.000 0.276 333 c C 0.736 174.845 174.090 0.032 0.000 1.222 333 c CA 1.277 57.620 56.329 0.025 0.000 1.746 333 c CB -1.337 41.180 42.510 0.013 0.000 2.039 333 c HN 0.742 nan 8.230 nan 0.000 0.470 334 L N -0.472 120.775 121.223 0.039 0.000 2.466 334 L HA 0.626 4.966 4.340 -0.000 0.000 0.258 334 L C -0.526 176.405 176.870 0.101 0.000 0.973 334 L CA -0.320 54.571 54.840 0.084 0.000 0.826 334 L CB 1.794 43.927 42.059 0.123 0.000 1.372 334 L HN 0.156 nan 8.230 nan 0.000 0.409 335 A N 0.708 123.612 122.820 0.139 0.000 2.318 335 A HA 0.735 5.055 4.320 -0.000 0.000 0.324 335 A C -1.525 176.260 177.584 0.337 0.000 1.170 335 A CA -0.281 51.880 52.037 0.207 0.000 0.810 335 A CB 0.850 19.911 19.000 0.101 0.000 1.198 335 A HN 0.802 nan 8.150 nan 0.000 0.484 336 H N 1.105 120.281 119.070 0.178 0.000 2.679 336 H HA 0.597 5.153 4.556 -0.000 0.000 0.360 336 H C -1.461 173.702 175.328 -0.275 0.000 1.105 336 H CA -0.540 55.475 56.048 -0.055 0.000 1.196 336 H CB 1.473 31.163 29.762 -0.121 0.000 1.636 336 H HN 0.635 nan 8.280 nan 0.000 0.531 337 L N 5.370 125.967 121.223 -1.045 0.000 2.282 337 L HA 0.450 4.790 4.340 -0.000 0.000 0.288 337 L C -1.697 174.678 176.870 -0.825 0.000 1.033 337 L CA -0.111 54.096 54.840 -1.055 0.000 0.807 337 L CB 0.045 41.107 42.059 -1.661 0.000 1.209 337 L HN 0.527 nan 8.230 nan 0.000 0.423 338 F N 3.774 123.508 119.950 -0.360 0.000 2.427 338 F HA 0.644 5.171 4.527 -0.000 0.000 0.346 338 F C 0.679 176.354 175.800 -0.207 0.000 1.120 338 F CA -0.187 57.612 58.000 -0.335 0.000 1.033 338 F CB 1.954 40.530 39.000 -0.707 0.000 1.126 338 F HN 0.556 nan 8.300 nan 0.000 0.462 339 T N 2.234 116.886 114.554 0.163 0.000 2.804 339 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 339 T C -2.099 172.839 174.700 0.397 0.000 1.099 339 T CA -0.509 61.734 62.100 0.238 0.000 1.011 339 T CB 1.164 70.067 68.868 0.059 0.000 1.291 339 T HN 0.449 nan 8.240 nan 0.000 0.523 340 Y N 2.475 122.850 120.300 0.126 0.000 2.475 340 Y HA 0.463 5.013 4.550 -0.000 0.000 0.343 340 Y C -0.819 175.021 175.900 -0.100 0.000 1.068 340 Y CA -0.439 57.685 58.100 0.040 0.000 1.307 340 Y CB 0.418 38.931 38.460 0.089 0.000 1.097 340 Y HN 0.746 nan 8.280 nan 0.000 0.530 341 Q N 2.196 121.737 119.800 -0.432 0.000 2.426 341 Q HA 0.302 4.642 4.340 -0.000 0.000 0.278 341 Q C -2.027 173.517 176.000 -0.760 0.000 1.007 341 Q CA -1.064 54.444 55.803 -0.491 0.000 0.850 341 Q CB 2.119 30.665 28.738 -0.320 0.000 1.427 341 Q HN 0.386 nan 8.270 nan 0.000 0.391 342 D N 2.298 122.366 120.400 -0.553 0.000 2.500 342 D HA 0.276 4.916 4.640 -0.000 0.000 0.219 342 D C -0.947 175.144 176.300 -0.349 0.000 1.137 342 D CA -0.366 53.350 54.000 -0.473 0.000 0.946 342 D CB -0.139 40.460 40.800 -0.334 0.000 1.022 342 D HN 0.276 nan 8.370 nan 0.000 0.518 343 F N 1.482 121.356 119.950 -0.127 0.000 2.595 343 F HA 0.064 4.591 4.527 -0.000 0.000 0.359 343 F C 1.598 177.316 175.800 -0.136 0.000 1.147 343 F CA -0.148 57.798 58.000 -0.090 0.000 1.341 343 F CB 0.252 39.211 39.000 -0.067 0.000 1.104 343 F HN 0.162 nan 8.300 nan 0.000 0.603 344 D N 3.697 124.171 120.400 0.123 0.000 2.414 344 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 344 D C 0.759 177.064 176.300 0.009 0.000 1.129 344 D CA 0.479 54.494 54.000 0.025 0.000 0.885 344 D CB 0.668 41.492 40.800 0.041 0.000 1.198 344 D HN 0.613 nan 8.370 nan 0.000 0.437 345 M N 0.557 120.151 119.600 -0.010 0.000 2.879 345 M HA -0.225 4.255 4.480 -0.000 0.000 0.210 345 M C 0.830 177.152 176.300 0.036 0.000 0.550 345 M CA 0.680 56.006 55.300 0.044 0.000 0.732 345 M CB -1.930 30.700 32.600 0.050 0.000 2.662 345 M HN 0.796 nan 8.290 nan 0.000 0.516 346 G N -0.240 108.469 108.800 -0.152 0.000 2.147 346 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 346 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 346 G C -0.018 174.861 174.900 -0.036 0.000 1.005 346 G CA 0.445 45.439 45.100 -0.178 0.000 0.713 346 G HN 0.546 nan 8.290 nan 0.000 0.515 347 T N 0.182 114.737 114.554 0.001 0.000 2.901 347 T HA 0.481 4.831 4.350 -0.000 0.000 0.301 347 T C 1.616 176.414 174.700 0.163 0.000 1.012 347 T CA 0.471 62.613 62.100 0.069 0.000 1.135 347 T CB 1.456 70.360 68.868 0.061 0.000 0.936 347 T HN 0.246 nan 8.240 nan 0.000 0.539 348 L N 1.632 122.931 121.223 0.127 0.000 2.803 348 L HA 0.464 4.804 4.340 -0.000 0.000 0.246 348 L C 1.196 178.172 176.870 0.175 0.000 1.100 348 L CA -0.042 54.891 54.840 0.154 0.000 0.919 348 L CB 0.530 42.628 42.059 0.066 0.000 1.285 348 L HN 0.827 nan 8.230 nan 0.000 0.522 349 G N -0.328 108.518 108.800 0.076 0.000 2.550 349 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 349 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 349 G C -2.467 172.408 174.900 -0.042 0.000 1.402 349 G CA -0.355 44.755 45.100 0.017 0.000 0.784 349 G HN -0.203 nan 8.290 nan 0.000 0.482 350 L N -0.534 120.640 121.223 -0.081 0.000 2.591 350 L HA 0.869 5.209 4.340 -0.000 0.000 0.257 350 L C -0.659 176.121 176.870 -0.150 0.000 0.935 350 L CA 0.091 54.859 54.840 -0.120 0.000 0.873 350 L CB 1.912 43.818 42.059 -0.256 0.000 1.397 350 L HN 1.780 nan 8.230 nan 0.000 0.414 351 A N 2.450 125.191 122.820 -0.132 0.000 2.594 351 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 351 A C -2.093 175.370 177.584 -0.203 0.000 1.071 351 A CA -0.471 51.486 52.037 -0.132 0.000 0.685 351 A CB 1.004 20.096 19.000 0.154 0.000 1.285 351 A HN 0.476 nan 8.150 nan 0.000 0.405 352 Y N 0.815 121.139 120.300 0.040 0.000 2.359 352 Y HA 0.361 4.911 4.550 -0.000 0.000 0.334 352 Y C 0.701 176.612 175.900 0.019 0.000 1.058 352 Y CA -0.384 57.717 58.100 0.002 0.000 1.244 352 Y CB 0.879 39.344 38.460 0.010 0.000 1.187 352 Y HN 0.361 nan 8.280 nan 0.000 0.510 353 V N 4.780 124.779 119.914 0.141 0.000 2.485 353 V HA 0.209 4.329 4.120 -0.000 0.000 0.287 353 V C 1.003 177.134 176.094 0.062 0.000 1.022 353 V CA -0.259 62.091 62.300 0.084 0.000 1.067 353 V CB 0.080 31.905 31.823 0.004 0.000 0.967 353 V HN 0.972 nan 8.190 nan 0.000 0.479 354 G N 3.563 112.398 108.800 0.058 0.000 2.616 354 G HA2 0.489 4.449 3.960 -0.000 0.000 0.268 354 G HA3 0.489 4.449 3.960 -0.000 0.000 0.268 354 G C -0.257 174.609 174.900 -0.057 0.000 1.213 354 G CA -0.166 44.926 45.100 -0.013 0.000 0.926 354 G HN 0.783 nan 8.290 nan 0.000 0.523 355 S N -0.935 114.700 115.700 -0.108 0.000 2.543 355 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 355 S C -2.090 172.414 174.600 -0.161 0.000 1.149 355 S CA -0.802 57.325 58.200 -0.121 0.000 0.866 355 S CB 2.256 65.389 63.200 -0.111 0.000 1.111 355 S HN 0.320 nan 8.310 nan 0.000 0.457 356 P HA 0.005 nan 4.420 nan 0.000 0.223 356 P C -0.200 177.001 177.300 -0.164 0.000 1.151 356 P CA 0.389 63.378 63.100 -0.186 0.000 0.787 356 P CB -0.005 31.585 31.700 -0.184 0.000 0.788 357 R N 0.764 121.179 120.500 -0.142 0.000 2.421 357 R HA 0.316 4.656 4.340 -0.000 0.000 0.305 357 R C 0.849 177.059 176.300 -0.150 0.000 1.039 357 R CA -0.045 55.978 56.100 -0.130 0.000 1.003 357 R CB 0.130 30.363 30.300 -0.111 0.000 0.959 357 R HN -0.001 nan 8.270 nan 0.000 0.427 358 A N 3.834 126.573 122.820 -0.136 0.000 2.728 358 A HA 0.064 4.384 4.320 -0.000 0.000 0.258 358 A C 0.387 177.885 177.584 -0.142 0.000 1.454 358 A CA 0.055 52.006 52.037 -0.142 0.000 1.146 358 A CB -0.250 18.681 19.000 -0.114 0.000 0.985 358 A HN 0.776 nan 8.150 nan 0.000 0.603 359 N N -1.165 117.433 118.700 -0.170 0.000 1.958 359 N HA 0.029 4.769 4.740 -0.000 0.000 0.223 359 N C -0.345 175.033 175.510 -0.220 0.000 1.395 359 N CA 0.074 53.027 53.050 -0.163 0.000 0.737 359 N CB 0.685 39.139 38.487 -0.056 0.000 1.155 359 N HN 0.319 nan 8.380 nan 0.000 0.529 360 S N 0.124 115.661 115.700 -0.272 0.000 2.586 360 S HA 0.281 4.751 4.470 -0.000 0.000 0.274 360 S C -0.621 173.682 174.600 -0.495 0.000 1.281 360 S CA -0.128 57.917 58.200 -0.258 0.000 1.035 360 S CB 0.478 63.573 63.200 -0.175 0.000 0.962 360 S HN 0.135 nan 8.310 nan 0.000 0.512 361 H N 2.091 120.975 119.070 -0.310 0.000 2.673 361 H HA 0.538 5.094 4.556 -0.000 0.000 0.293 361 H C 0.398 175.519 175.328 -0.346 0.000 1.065 361 H CA -0.212 55.589 56.048 -0.413 0.000 1.236 361 H CB 0.703 29.973 29.762 -0.821 0.000 1.389 361 H HN 0.902 nan 8.280 nan 0.000 0.481 362 G N 1.142 109.843 108.800 -0.165 0.000 2.322 362 G HA2 0.387 4.347 3.960 -0.000 0.000 0.289 362 G HA3 0.387 4.347 3.960 -0.000 0.000 0.289 362 G C -0.141 174.769 174.900 0.016 0.000 1.687 362 G CA 0.054 45.131 45.100 -0.038 0.000 0.944 362 G HN 0.884 nan 8.290 nan 0.000 0.718 363 G N -0.910 107.961 108.800 0.119 0.000 2.615 363 G HA2 0.318 4.278 3.960 -0.000 0.000 0.218 363 G HA3 0.318 4.278 3.960 -0.000 0.000 0.218 363 G C 0.664 175.585 174.900 0.036 0.000 1.339 363 G CA 0.369 45.523 45.100 0.090 0.000 0.884 363 G HN 2.426 nan 8.290 nan 0.000 0.559 364 V N -2.453 117.443 119.914 -0.029 0.000 2.953 364 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 364 V C 1.366 177.434 176.094 -0.044 0.000 1.138 364 V CA 0.115 62.381 62.300 -0.056 0.000 1.266 364 V CB -0.468 31.246 31.823 -0.182 0.000 0.923 364 V HN 2.544 nan 8.190 nan 0.000 0.505 365 c N 4.007 122.608 118.600 0.002 0.000 0.923 365 c HA -0.051 4.519 4.570 -0.000 0.000 0.148 365 c C -1.793 172.303 174.090 0.010 0.000 0.362 365 c CA -0.450 55.876 56.329 -0.005 0.000 2.023 365 c CB -1.866 40.611 42.510 -0.056 0.000 2.784 365 c HN 1.147 nan 8.230 nan 0.000 0.900 366 P HA 0.417 nan 4.420 nan 0.000 0.271 366 P C -0.680 176.740 177.300 0.200 0.000 1.226 366 P CA 0.454 63.623 63.100 0.115 0.000 0.765 366 P CB 0.829 32.492 31.700 -0.062 0.000 0.835 367 K N 2.878 123.441 120.400 0.272 0.000 2.613 367 K HA 0.596 4.916 4.320 -0.000 0.000 0.248 367 K C -0.792 175.955 176.600 0.244 0.000 0.959 367 K CA -0.619 55.776 56.287 0.180 0.000 0.855 367 K CB 1.151 33.593 32.500 -0.096 0.000 1.143 367 K HN 0.445 nan 8.250 nan 0.000 0.437 368 A N 3.883 126.766 122.820 0.106 0.000 2.511 368 A HA 0.238 4.558 4.320 -0.000 0.000 0.242 368 A C -1.149 176.422 177.584 -0.021 0.000 1.069 368 A CA 0.296 52.140 52.037 -0.322 0.000 0.763 368 A CB -0.110 18.737 19.000 -0.256 0.000 1.001 368 A HN 0.778 nan 8.150 nan 0.000 0.498 369 Y N 2.054 122.130 120.300 -0.372 0.000 2.373 369 Y HA 0.366 4.916 4.550 -0.000 0.000 0.327 369 Y C -0.987 174.780 175.900 -0.222 0.000 1.036 369 Y CA -0.672 57.215 58.100 -0.354 0.000 1.265 369 Y CB 0.968 39.107 38.460 -0.535 0.000 1.108 369 Y HN 0.709 nan 8.280 nan 0.000 0.471 370 Y N 4.711 124.725 120.300 -0.475 0.000 2.496 370 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 370 Y C 1.118 176.667 175.900 -0.586 0.000 1.080 370 Y CA 2.070 59.933 58.100 -0.395 0.000 1.355 370 Y CB 1.058 39.349 38.460 -0.281 0.000 1.193 370 Y HN 0.833 nan 8.280 nan 0.000 0.523 371 S N 1.951 117.446 115.700 -0.342 0.000 1.564 371 S HA -0.098 4.372 4.470 -0.000 0.000 0.244 371 S C -2.704 171.732 174.600 -0.274 0.000 0.603 371 S CA 0.149 58.125 58.200 -0.374 0.000 0.972 371 S CB -1.440 61.288 63.200 -0.786 0.000 0.815 371 S HN 0.615 nan 8.310 nan 0.000 0.483 372 P HA -0.006 nan 4.420 nan 0.000 0.228 372 P C 0.661 177.920 177.300 -0.069 0.000 1.031 372 P CA 1.423 64.476 63.100 -0.078 0.000 0.917 372 P CB -0.156 31.540 31.700 -0.008 0.000 0.847 373 V N 3.152 123.025 119.914 -0.070 0.000 2.735 373 V HA 0.437 4.557 4.120 -0.000 0.000 0.234 373 V C 0.841 176.905 176.094 -0.050 0.000 1.121 373 V CA 1.596 63.856 62.300 -0.067 0.000 1.160 373 V CB 0.050 31.802 31.823 -0.119 0.000 0.908 373 V HN 0.470 nan 8.190 nan 0.000 0.495 374 G N -0.269 108.504 108.800 -0.044 0.000 2.753 374 G HA2 0.471 4.430 3.960 -0.000 0.000 0.285 374 G HA3 0.471 4.430 3.960 -0.000 0.000 0.285 374 G C -0.614 174.276 174.900 -0.017 0.000 1.344 374 G CA -0.848 44.252 45.100 0.000 0.000 1.050 374 G HN 0.503 nan 8.290 nan 0.000 0.532 375 K N -0.474 119.923 120.400 -0.004 0.000 2.159 375 K HA 0.390 4.710 4.320 -0.000 0.000 0.242 375 K C 0.007 176.518 176.600 -0.150 0.000 1.043 375 K CA 0.417 56.652 56.287 -0.086 0.000 0.856 375 K CB 0.213 32.722 32.500 0.016 0.000 1.072 375 K HN 0.644 nan 8.250 nan 0.000 0.514 376 K N 0.320 120.556 120.400 -0.273 0.000 10.363 376 K HA -0.118 4.202 4.320 -0.000 0.000 1.066 376 K C -1.759 174.598 176.600 -0.404 0.000 2.328 376 K CA -0.328 55.808 56.287 -0.253 0.000 1.170 376 K CB -0.139 32.216 32.500 -0.242 0.000 1.575 376 K HN 0.657 nan 8.250 nan 0.000 0.427 377 N N 3.055 121.607 118.700 -0.247 0.000 2.434 377 N HA 0.479 5.218 4.740 -0.000 0.000 0.272 377 N C -0.330 174.992 175.510 -0.314 0.000 1.040 377 N CA -0.374 52.515 53.050 -0.268 0.000 0.956 377 N CB 0.568 38.952 38.487 -0.171 0.000 1.108 377 N HN 0.451 nan 8.380 nan 0.000 0.481 378 I N -0.568 119.803 120.570 -0.331 0.000 2.648 378 I HA 0.578 4.748 4.170 -0.000 0.000 0.304 378 I C -1.158 174.772 176.117 -0.312 0.000 1.009 378 I CA -0.846 60.328 61.300 -0.209 0.000 1.114 378 I CB 1.358 39.336 38.000 -0.037 0.000 1.293 378 I HN 0.219 nan 8.210 nan 0.000 0.449 379 Y N 4.076 124.376 120.300 -0.000 0.000 2.429 379 Y HA 0.538 5.088 4.550 -0.000 0.000 0.342 379 Y C 0.291 176.198 175.900 0.011 0.000 1.004 379 Y CA -0.952 57.164 58.100 0.026 0.000 1.075 379 Y CB 1.922 40.383 38.460 0.003 0.000 1.214 379 Y HN 0.441 nan 8.280 nan 0.000 0.455 380 L N 2.752 124.047 121.223 0.120 0.000 2.791 380 L HA 0.150 4.490 4.340 -0.000 0.000 0.239 380 L C 0.482 177.465 176.870 0.187 0.000 1.203 380 L CA -0.160 54.681 54.840 0.002 0.000 1.002 380 L CB -0.245 41.546 42.059 -0.446 0.000 1.295 380 L HN 0.638 nan 8.230 nan 0.000 0.504 381 N N 0.800 119.608 118.700 0.182 0.000 3.193 381 N HA -0.001 4.739 4.740 -0.000 0.000 0.312 381 N C -0.221 175.408 175.510 0.197 0.000 1.261 381 N CA 0.094 53.241 53.050 0.161 0.000 1.208 381 N CB 0.037 38.583 38.487 0.099 0.000 1.471 381 N HN 0.279 nan 8.380 nan 0.000 0.548 382 S N -1.758 114.114 115.700 0.286 0.000 2.607 382 S HA 0.923 5.393 4.470 -0.000 0.000 0.273 382 S C -0.397 174.286 174.600 0.140 0.000 1.148 382 S CA -0.433 57.920 58.200 0.256 0.000 0.833 382 S CB 2.038 65.410 63.200 0.287 0.000 1.130 382 S HN 0.591 nan 8.310 nan 0.000 0.470 383 G N -0.187 108.633 108.800 0.033 0.000 2.576 383 G HA2 0.647 4.607 3.960 -0.000 0.000 0.290 383 G HA3 0.647 4.607 3.960 -0.000 0.000 0.290 383 G C -1.855 172.630 174.900 -0.692 0.000 1.442 383 G CA -0.273 44.726 45.100 -0.167 0.000 0.792 383 G HN 1.675 nan 8.290 nan 0.000 0.491 384 L N -2.533 118.271 121.223 -0.699 0.000 2.469 384 L HA 0.997 5.337 4.340 -0.000 0.000 0.256 384 L C -0.604 175.980 176.870 -0.477 0.000 1.006 384 L CA -0.798 53.495 54.840 -0.912 0.000 0.832 384 L CB 1.924 43.609 42.059 -0.623 0.000 1.421 384 L HN 0.507 nan 8.230 nan 0.000 0.410 385 T N 0.776 115.075 114.554 -0.425 0.000 2.928 385 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 385 T C -0.933 173.793 174.700 0.044 0.000 1.000 385 T CA -0.499 61.555 62.100 -0.076 0.000 0.989 385 T CB 1.549 70.401 68.868 -0.027 0.000 1.005 385 T HN 0.845 nan 8.240 nan 0.000 0.442 386 S N 1.280 117.070 115.700 0.150 0.000 2.509 386 S HA 0.524 4.994 4.470 -0.000 0.000 0.297 386 S C 0.986 175.659 174.600 0.122 0.000 1.118 386 S CA -0.517 57.742 58.200 0.097 0.000 1.074 386 S CB 0.847 63.979 63.200 -0.113 0.000 1.038 386 S HN 0.838 nan 8.310 nan 0.000 0.498 387 T N 1.098 115.754 114.554 0.170 0.000 3.214 387 T HA 0.356 4.706 4.350 -0.000 0.000 0.264 387 T C 0.074 174.714 174.700 -0.100 0.000 1.012 387 T CA -0.393 61.809 62.100 0.169 0.000 0.901 387 T CB -0.341 68.750 68.868 0.372 0.000 1.070 387 T HN 0.509 nan 8.240 nan 0.000 0.561 388 K N 1.148 121.289 120.400 -0.431 0.000 2.270 388 K HA 0.595 4.915 4.320 -0.000 0.000 0.255 388 K C -1.564 174.809 176.600 -0.378 0.000 0.936 388 K CA -0.758 55.135 56.287 -0.657 0.000 0.809 388 K CB 1.040 32.758 32.500 -1.303 0.000 1.131 388 K HN 0.128 nan 8.250 nan 0.000 0.427 389 N N 2.347 120.894 118.700 -0.254 0.000 2.371 389 N HA 0.205 4.945 4.740 -0.000 0.000 0.280 389 N C -1.672 173.780 175.510 -0.098 0.000 1.084 389 N CA -0.333 52.580 53.050 -0.228 0.000 0.892 389 N CB 0.565 38.996 38.487 -0.094 0.000 1.653 389 N HN 0.650 nan 8.380 nan 0.000 0.480 390 Y N 1.765 122.021 120.300 -0.074 0.000 3.108 390 Y HA -0.227 4.323 4.550 -0.000 0.000 0.208 390 Y C 1.523 177.388 175.900 -0.058 0.000 1.245 390 Y CA 1.314 59.383 58.100 -0.052 0.000 1.171 390 Y CB -1.566 36.877 38.460 -0.028 0.000 1.331 390 Y HN 0.927 nan 8.280 nan 0.000 0.534 391 G N -0.592 108.198 108.800 -0.017 0.000 2.184 391 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 391 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 391 G C 0.091 174.977 174.900 -0.022 0.000 0.975 391 G CA 0.533 45.615 45.100 -0.030 0.000 0.642 391 G HN 0.719 nan 8.290 nan 0.000 0.536 392 K N -0.726 119.661 120.400 -0.021 0.000 2.482 392 K HA 0.716 5.036 4.320 -0.000 0.000 0.257 392 K C -0.486 176.124 176.600 0.017 0.000 0.969 392 K CA -0.821 55.480 56.287 0.023 0.000 0.842 392 K CB 1.126 33.652 32.500 0.044 0.000 1.359 392 K HN -0.020 nan 8.250 nan 0.000 0.441 393 T N 2.506 117.130 114.554 0.117 0.000 2.853 393 T HA 0.150 4.500 4.350 -0.000 0.000 0.298 393 T C 0.762 175.522 174.700 0.100 0.000 0.978 393 T CA -0.519 61.682 62.100 0.170 0.000 1.152 393 T CB -0.353 68.622 68.868 0.178 0.000 0.914 393 T HN 0.562 nan 8.240 nan 0.000 0.539 394 I N 1.381 122.008 120.570 0.094 0.000 2.882 394 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 394 I C 0.339 176.526 176.117 0.116 0.000 1.139 394 I CA -0.942 60.416 61.300 0.095 0.000 1.379 394 I CB 0.265 38.322 38.000 0.093 0.000 1.410 394 I HN 0.446 nan 8.210 nan 0.000 0.594 395 L N 3.941 125.221 121.223 0.094 0.000 2.506 395 L HA -0.000 4.340 4.340 -0.000 0.000 0.281 395 L C 1.758 178.701 176.870 0.121 0.000 1.228 395 L CA 0.009 54.903 54.840 0.089 0.000 0.850 395 L CB 0.192 42.285 42.059 0.056 0.000 1.110 395 L HN 0.821 nan 8.230 nan 0.000 0.496 396 T N 1.148 115.776 114.554 0.123 0.000 2.653 396 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 396 T C 1.739 176.484 174.700 0.074 0.000 1.035 396 T CA 2.228 64.398 62.100 0.117 0.000 1.154 396 T CB -0.196 68.705 68.868 0.055 0.000 0.862 396 T HN 0.731 nan 8.240 nan 0.000 0.441 397 K N 1.408 121.836 120.400 0.047 0.000 2.148 397 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 397 K C 2.001 178.628 176.600 0.045 0.000 1.050 397 K CA 1.498 57.801 56.287 0.027 0.000 0.942 397 K CB -0.193 32.310 32.500 0.005 0.000 0.724 397 K HN 0.377 nan 8.250 nan 0.000 0.446 398 E N 1.082 121.320 120.200 0.063 0.000 2.047 398 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 398 E C 2.235 178.900 176.600 0.108 0.000 0.987 398 E CA 1.144 57.588 56.400 0.075 0.000 0.799 398 E CB -0.203 29.544 29.700 0.078 0.000 0.752 398 E HN 0.508 nan 8.360 nan 0.000 0.449 399 A N 1.882 124.793 122.820 0.153 0.000 1.908 399 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 399 A C 1.670 179.374 177.584 0.200 0.000 1.181 399 A CA 2.050 54.222 52.037 0.225 0.000 0.627 399 A CB -0.572 18.634 19.000 0.342 0.000 0.818 399 A HN 0.119 nan 8.150 nan 0.000 0.445 400 D N 0.084 120.563 120.400 0.132 0.000 2.133 400 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 400 D C 1.855 178.213 176.300 0.097 0.000 0.997 400 D CA 1.209 55.267 54.000 0.098 0.000 0.840 400 D CB -0.408 40.419 40.800 0.045 0.000 0.947 400 D HN 0.483 nan 8.370 nan 0.000 0.452 401 L N 0.080 121.351 121.223 0.080 0.000 2.056 401 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 401 L C 2.497 179.432 176.870 0.108 0.000 1.078 401 L CA 0.571 55.452 54.840 0.068 0.000 0.749 401 L CB -0.361 41.725 42.059 0.046 0.000 0.901 401 L HN -0.033 nan 8.230 nan 0.000 0.433 402 V N -0.597 119.385 119.914 0.113 0.000 2.295 402 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 402 V C 2.540 178.735 176.094 0.169 0.000 1.049 402 V CA 2.445 64.812 62.300 0.113 0.000 1.024 402 V CB -0.864 31.030 31.823 0.119 0.000 0.648 402 V HN 0.476 nan 8.190 nan 0.000 0.447 403 T N -0.504 114.149 114.554 0.166 0.000 2.788 403 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 403 T C 1.949 176.723 174.700 0.123 0.000 1.044 403 T CA 1.965 64.126 62.100 0.101 0.000 1.139 403 T CB -0.393 68.548 68.868 0.122 0.000 0.867 403 T HN 0.566 nan 8.240 nan 0.000 0.454 404 T N 0.614 115.275 114.554 0.177 0.000 2.684 404 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 404 T C 1.724 176.598 174.700 0.291 0.000 1.036 404 T CA 1.724 63.978 62.100 0.257 0.000 1.148 404 T CB -0.441 68.482 68.868 0.092 0.000 0.863 404 T HN 0.609 nan 8.240 nan 0.000 0.436 405 H N 1.059 120.187 119.070 0.098 0.000 2.290 405 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 405 H C 2.373 177.734 175.328 0.055 0.000 1.087 405 H CA 1.717 57.804 56.048 0.065 0.000 1.291 405 H CB 0.127 29.921 29.762 0.054 0.000 1.369 405 H HN 0.138 nan 8.280 nan 0.000 0.492 406 E N 0.288 120.691 120.200 0.338 0.000 2.051 406 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 406 E C 2.381 179.142 176.600 0.269 0.000 0.991 406 E CA 0.532 57.131 56.400 0.331 0.000 0.799 406 E CB -0.447 29.458 29.700 0.341 0.000 0.748 406 E HN 0.367 nan 8.360 nan 0.000 0.449 407 L N 0.795 122.137 121.223 0.198 0.000 2.079 407 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 407 L C 2.320 179.379 176.870 0.314 0.000 1.081 407 L CA 1.886 56.837 54.840 0.187 0.000 0.752 407 L CB -1.468 40.568 42.059 -0.038 0.000 0.896 407 L HN 0.190 nan 8.230 nan 0.000 0.433 408 G N -1.581 107.427 108.800 0.347 0.000 2.476 408 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 408 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 408 G C 1.527 176.534 174.900 0.178 0.000 1.164 408 G CA 0.869 46.163 45.100 0.324 0.000 0.768 408 G HN 0.424 nan 8.290 nan 0.000 0.560 409 H N 0.656 119.818 119.070 0.154 0.000 2.290 409 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 409 H C 2.609 178.018 175.328 0.135 0.000 1.087 409 H CA 1.439 57.538 56.048 0.085 0.000 1.291 409 H CB -0.734 29.056 29.762 0.046 0.000 1.369 409 H HN 0.435 nan 8.280 nan 0.000 0.492 410 N N -0.166 118.731 118.700 0.328 0.000 2.258 410 N HA -0.166 4.574 4.740 -0.000 0.000 0.187 410 N C 0.973 176.635 175.510 0.253 0.000 1.012 410 N CA 0.602 53.820 53.050 0.280 0.000 0.870 410 N CB -0.121 38.555 38.487 0.314 0.000 0.977 410 N HN 0.102 nan 8.380 nan 0.000 0.434 411 F N -0.408 119.580 119.950 0.064 0.000 2.765 411 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 411 F C 1.676 177.424 175.800 -0.088 0.000 1.111 411 F CA 0.270 58.263 58.000 -0.013 0.000 1.359 411 F CB 0.494 39.488 39.000 -0.009 0.000 1.097 411 F HN 0.037 nan 8.300 nan 0.000 0.577 412 G N -0.104 108.757 108.800 0.102 0.000 2.154 412 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.186 412 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.186 412 G C 0.153 175.072 174.900 0.032 0.000 1.000 412 G CA -0.231 44.881 45.100 0.020 0.000 0.664 412 G HN 0.569 nan 8.290 nan 0.000 0.513 413 A N 0.034 122.895 122.820 0.068 0.000 2.301 413 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 413 A C 0.404 178.058 177.584 0.115 0.000 1.185 413 A CA -0.137 51.937 52.037 0.062 0.000 0.830 413 A CB 1.023 20.052 19.000 0.048 0.000 1.112 413 A HN 0.210 nan 8.150 nan 0.000 0.508 414 E N 0.432 120.686 120.200 0.090 0.000 2.302 414 E HA 0.278 4.628 4.350 -0.000 0.000 0.255 414 E C -0.469 176.190 176.600 0.098 0.000 1.099 414 E CA -0.485 55.963 56.400 0.079 0.000 0.929 414 E CB 0.526 30.246 29.700 0.034 0.000 1.203 414 E HN 0.778 nan 8.360 nan 0.000 0.459 415 H N 0.553 119.721 119.070 0.163 0.000 2.815 415 H HA 0.027 4.583 4.556 -0.000 0.000 0.350 415 H C -0.283 175.096 175.328 0.085 0.000 1.080 415 H CA -0.324 55.788 56.048 0.107 0.000 1.433 415 H CB 0.533 30.345 29.762 0.083 0.000 1.432 415 H HN 0.151 nan 8.280 nan 0.000 0.592 416 D N 4.580 125.134 120.400 0.255 0.000 2.458 416 D HA 0.017 4.657 4.640 -0.000 0.000 0.243 416 D C -2.066 174.354 176.300 0.201 0.000 1.146 416 D CA -0.864 53.278 54.000 0.238 0.000 0.877 416 D CB 0.837 41.846 40.800 0.349 0.000 1.176 416 D HN 0.386 nan 8.370 nan 0.000 0.461 417 P HA 0.187 nan 4.420 nan 0.000 0.286 417 P C -0.114 177.288 177.300 0.169 0.000 1.269 417 P CA -0.414 62.769 63.100 0.138 0.000 0.787 417 P CB 1.150 32.912 31.700 0.103 0.000 0.920 418 D N 2.630 123.130 120.400 0.166 0.000 2.178 418 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 418 D C 2.225 178.592 176.300 0.112 0.000 0.980 418 D CA 1.618 55.721 54.000 0.170 0.000 0.842 418 D CB -0.608 40.285 40.800 0.157 0.000 0.948 418 D HN 0.585 nan 8.370 nan 0.000 0.472 419 G N -0.262 108.592 108.800 0.090 0.000 2.443 419 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 419 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 419 G C 0.454 175.392 174.900 0.064 0.000 1.131 419 G CA 0.134 45.274 45.100 0.067 0.000 0.775 419 G HN 0.144 nan 8.290 nan 0.000 0.547 420 L N 1.772 123.039 121.223 0.075 0.000 2.352 420 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 420 L C 1.626 178.544 176.870 0.079 0.000 1.109 420 L CA -0.932 53.949 54.840 0.068 0.000 0.952 420 L CB 0.402 42.500 42.059 0.065 0.000 1.314 420 L HN 0.115 nan 8.230 nan 0.000 0.427 421 A N 2.305 125.165 122.820 0.067 0.000 2.070 421 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 421 A C 1.882 179.511 177.584 0.074 0.000 1.159 421 A CA 1.409 53.485 52.037 0.066 0.000 0.656 421 A CB -0.301 18.726 19.000 0.045 0.000 0.800 421 A HN 0.772 nan 8.150 nan 0.000 0.453 422 E N -1.210 119.035 120.200 0.074 0.000 2.265 422 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 422 E C 1.403 178.085 176.600 0.137 0.000 0.996 422 E CA 1.213 57.667 56.400 0.090 0.000 0.832 422 E CB -0.547 29.188 29.700 0.058 0.000 0.756 422 E HN 0.556 nan 8.360 nan 0.000 0.491 423 c N 0.370 119.047 118.600 0.129 0.000 2.926 423 c HA 0.518 5.088 4.570 -0.000 0.000 0.272 423 c C 1.193 175.447 174.090 0.273 0.000 1.249 423 c CA 0.107 56.525 56.329 0.150 0.000 1.691 423 c CB -0.351 42.219 42.510 0.102 0.000 1.983 423 c HN 0.479 nan 8.230 nan 0.000 0.615 424 A N 1.115 124.055 122.820 0.201 0.000 3.410 424 A HA 0.535 4.855 4.320 -0.000 0.000 0.276 424 A C -2.824 174.745 177.584 -0.025 0.000 0.995 424 A CA -0.600 51.492 52.037 0.091 0.000 0.934 424 A CB -0.088 18.998 19.000 0.144 0.000 1.191 424 A HN 0.226 nan 8.150 nan 0.000 0.511 425 P HA 0.122 nan 4.420 nan 0.000 0.271 425 P C 0.165 177.376 177.300 -0.149 0.000 1.233 425 P CA -0.256 62.807 63.100 -0.063 0.000 0.789 425 P CB 0.553 32.216 31.700 -0.063 0.000 0.951 426 N N -0.164 118.460 118.700 -0.126 0.000 2.405 426 N HA 0.070 4.810 4.740 -0.000 0.000 0.269 426 N C 0.721 176.110 175.510 -0.202 0.000 1.249 426 N CA -0.672 52.286 53.050 -0.154 0.000 0.974 426 N CB 0.497 38.922 38.487 -0.103 0.000 1.204 426 N HN 0.239 nan 8.380 nan 0.000 0.565 427 E N 0.646 120.712 120.200 -0.223 0.000 2.065 427 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 427 E C 1.238 177.721 176.600 -0.195 0.000 1.016 427 E CA 1.748 57.975 56.400 -0.288 0.000 0.818 427 E CB -0.566 28.999 29.700 -0.225 0.000 0.749 427 E HN 0.708 nan 8.360 nan 0.000 0.453 428 D N 0.122 120.450 120.400 -0.120 0.000 2.348 428 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 428 D C 1.568 177.825 176.300 -0.071 0.000 0.970 428 D CA 0.495 54.450 54.000 -0.076 0.000 0.889 428 D CB -0.244 40.525 40.800 -0.052 0.000 0.912 428 D HN 0.078 nan 8.370 nan 0.000 0.524 429 Q N -0.150 119.595 119.800 -0.092 0.000 2.280 429 Q HA 0.292 4.632 4.340 -0.000 0.000 0.201 429 Q C 0.955 176.888 176.000 -0.111 0.000 0.890 429 Q CA 0.530 56.286 55.803 -0.078 0.000 0.947 429 Q CB 0.211 28.914 28.738 -0.059 0.000 1.081 429 Q HN 0.343 nan 8.270 nan 0.000 0.502 430 G N -1.909 106.805 108.800 -0.143 0.000 2.159 430 G HA2 0.051 4.011 3.960 -0.000 0.000 0.170 430 G HA3 0.051 4.011 3.960 -0.000 0.000 0.170 430 G C 0.469 175.227 174.900 -0.236 0.000 1.007 430 G CA -0.112 44.895 45.100 -0.156 0.000 0.672 430 G HN 0.950 nan 8.290 nan 0.000 0.507 431 G N -0.379 108.230 108.800 -0.317 0.000 2.828 431 G HA2 0.136 4.096 3.960 -0.000 0.000 0.463 431 G HA3 0.136 4.096 3.960 -0.000 0.000 0.463 431 G C 0.037 174.713 174.900 -0.373 0.000 1.394 431 G CA 0.065 44.931 45.100 -0.390 0.000 0.862 431 G HN 0.848 nan 8.290 nan 0.000 0.540 432 K N -0.634 119.565 120.400 -0.335 0.000 2.149 432 K HA 0.424 4.744 4.320 -0.000 0.000 0.245 432 K C 0.162 176.629 176.600 -0.222 0.000 1.024 432 K CA -0.027 56.079 56.287 -0.301 0.000 0.899 432 K CB 0.335 32.563 32.500 -0.454 0.000 1.038 432 K HN 0.464 nan 8.250 nan 0.000 0.496 433 Y N -0.810 119.493 120.300 0.004 0.000 2.480 433 Y HA 0.026 4.576 4.550 -0.000 0.000 0.323 433 Y C 1.735 177.667 175.900 0.054 0.000 1.267 433 Y CA -0.255 57.858 58.100 0.022 0.000 1.336 433 Y CB 0.716 39.206 38.460 0.050 0.000 1.361 433 Y HN 0.280 nan 8.280 nan 0.000 0.518 434 V N 1.194 121.191 119.914 0.140 0.000 2.490 434 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 434 V C 1.452 177.686 176.094 0.233 0.000 1.061 434 V CA 1.771 64.109 62.300 0.062 0.000 1.064 434 V CB -0.336 31.350 31.823 -0.229 0.000 0.670 434 V HN 0.702 nan 8.190 nan 0.000 0.461 435 M N -0.970 118.746 119.600 0.193 0.000 2.563 435 M HA 0.150 4.630 4.480 -0.000 0.000 0.231 435 M C 0.396 176.890 176.300 0.323 0.000 1.136 435 M CA -0.536 54.846 55.300 0.137 0.000 1.026 435 M CB -1.345 31.328 32.600 0.121 0.000 1.597 435 M HN 0.397 nan 8.290 nan 0.000 0.495 436 Y N 3.125 123.556 120.300 0.218 0.000 2.610 436 Y HA 0.065 4.615 4.550 0.000 0.000 0.332 436 Y C -1.346 174.589 175.900 0.058 0.000 1.201 436 Y CA -1.225 56.960 58.100 0.142 0.000 1.465 436 Y CB 0.558 39.081 38.460 0.105 0.000 1.283 436 Y HN 0.074 nan 8.280 nan 0.000 0.563 437 P HA -0.059 nan 4.420 nan 0.000 0.221 437 P C -0.278 176.812 177.300 -0.351 0.000 1.150 437 P CA 1.310 63.953 63.100 -0.761 0.000 0.800 437 P CB 0.215 31.441 31.700 -0.791 0.000 0.787 438 I N 0.411 120.852 120.570 -0.215 0.000 2.352 438 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 438 I C 0.617 176.833 176.117 0.165 0.000 1.036 438 I CA -1.166 60.173 61.300 0.066 0.000 1.336 438 I CB 0.863 38.984 38.000 0.203 0.000 1.407 438 I HN -0.123 nan 8.210 nan 0.000 0.497 439 A N 7.209 130.072 122.820 0.072 0.000 2.545 439 A HA 0.255 4.575 4.320 -0.000 0.000 0.253 439 A C 0.394 178.035 177.584 0.096 0.000 1.074 439 A CA -0.375 51.695 52.037 0.055 0.000 0.760 439 A CB -0.240 18.770 19.000 0.017 0.000 1.005 439 A HN 0.682 nan 8.150 nan 0.000 0.506 440 V N 2.468 122.448 119.914 0.109 0.000 2.740 440 V HA 0.256 4.376 4.120 -0.000 0.000 0.303 440 V C 1.293 177.425 176.094 0.064 0.000 1.054 440 V CA 0.452 62.808 62.300 0.092 0.000 1.106 440 V CB 0.510 32.384 31.823 0.086 0.000 0.957 440 V HN 1.302 nan 8.190 nan 0.000 0.486 441 S N 2.011 117.747 115.700 0.060 0.000 2.406 441 S HA 0.177 4.647 4.470 -0.000 0.000 0.228 441 S C 1.728 176.323 174.600 -0.009 0.000 1.020 441 S CA 1.034 59.248 58.200 0.023 0.000 0.965 441 S CB -0.427 62.776 63.200 0.005 0.000 0.798 441 S HN 2.690 nan 8.310 nan 0.000 0.488 442 G N 1.004 109.793 108.800 -0.019 0.000 2.176 442 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 442 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 442 G C 0.374 175.209 174.900 -0.108 0.000 0.986 442 G CA 0.386 45.460 45.100 -0.043 0.000 0.643 442 G HN 0.501 nan 8.290 nan 0.000 0.522 443 D N 0.382 120.652 120.400 -0.216 0.000 2.183 443 D HA 0.056 4.696 4.640 -0.000 0.000 0.203 443 D C 1.045 177.084 176.300 -0.435 0.000 0.969 443 D CA 1.008 54.775 54.000 -0.389 0.000 0.842 443 D CB -0.073 40.353 40.800 -0.624 0.000 0.957 443 D HN 0.670 nan 8.370 nan 0.000 0.484 444 H N 0.463 119.491 119.070 -0.070 0.000 2.502 444 H HA 0.224 4.779 4.556 -0.000 0.000 0.338 444 H C 1.106 176.369 175.328 -0.109 0.000 1.155 444 H CA -0.284 55.709 56.048 -0.091 0.000 1.237 444 H CB 1.438 31.132 29.762 -0.113 0.000 1.534 444 H HN -0.000 nan 8.280 nan 0.000 0.523 445 E N 1.236 121.442 120.200 0.010 0.000 2.065 445 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 445 E C 1.137 177.681 176.600 -0.094 0.000 1.016 445 E CA 1.447 57.819 56.400 -0.047 0.000 0.818 445 E CB 0.052 29.722 29.700 -0.049 0.000 0.749 445 E HN 0.490 nan 8.360 nan 0.000 0.453 446 N N 0.801 119.387 118.700 -0.190 0.000 2.364 446 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 446 N C 1.247 176.606 175.510 -0.252 0.000 1.022 446 N CA 0.722 53.534 53.050 -0.397 0.000 0.883 446 N CB -0.428 37.506 38.487 -0.921 0.000 0.965 446 N HN 0.299 nan 8.380 nan 0.000 0.438 447 N N 0.690 119.311 118.700 -0.132 0.000 2.137 447 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 447 N C 0.953 176.427 175.510 -0.059 0.000 1.017 447 N CA 0.997 54.011 53.050 -0.059 0.000 0.859 447 N CB -0.016 38.465 38.487 -0.011 0.000 1.002 447 N HN 0.307 nan 8.380 nan 0.000 0.428 448 K N -0.363 119.991 120.400 -0.077 0.000 2.404 448 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 448 K C 0.361 176.857 176.600 -0.174 0.000 1.023 448 K CA 0.232 56.457 56.287 -0.103 0.000 1.094 448 K CB 0.456 32.912 32.500 -0.073 0.000 0.841 448 K HN 0.128 nan 8.250 nan 0.000 0.523 449 M N -0.249 119.285 119.600 -0.111 0.000 2.811 449 M HA 0.358 4.838 4.480 -0.000 0.000 0.303 449 M C -0.664 175.573 176.300 -0.105 0.000 1.227 449 M CA -0.986 54.259 55.300 -0.092 0.000 0.874 449 M CB 1.106 33.762 32.600 0.093 0.000 1.681 449 M HN -0.225 nan 8.290 nan 0.000 0.500 450 F N 0.186 120.155 119.950 0.031 0.000 2.404 450 F HA 0.349 4.876 4.527 -0.000 0.000 0.339 450 F C 0.925 176.519 175.800 -0.344 0.000 1.105 450 F CA -0.569 57.406 58.000 -0.043 0.000 1.087 450 F CB 1.182 40.160 39.000 -0.037 0.000 1.143 450 F HN 0.540 nan 8.300 nan 0.000 0.491 451 S N 1.919 117.346 115.700 -0.455 0.000 2.606 451 S HA 0.036 4.506 4.470 -0.000 0.000 0.257 451 S C 1.024 175.419 174.600 -0.341 0.000 1.327 451 S CA -0.670 56.937 58.200 -0.989 0.000 0.984 451 S CB 0.719 63.576 63.200 -0.572 0.000 0.941 451 S HN 0.652 nan 8.310 nan 0.000 0.576 452 Q N 0.068 119.701 119.800 -0.278 0.000 2.084 452 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 452 Q C 2.590 178.580 176.000 -0.017 0.000 0.978 452 Q CA 1.660 57.407 55.803 -0.094 0.000 0.844 452 Q CB -1.366 27.335 28.738 -0.062 0.000 0.898 452 Q HN 0.854 nan 8.270 nan 0.000 0.426 453 c N 0.306 118.898 118.600 -0.013 0.000 2.393 453 c HA -0.144 4.426 4.570 -0.000 0.000 0.276 453 c C 3.027 177.154 174.090 0.062 0.000 1.215 453 c CA 1.184 57.535 56.329 0.036 0.000 1.743 453 c CB -1.177 41.365 42.510 0.054 0.000 2.044 453 c HN 0.482 nan 8.230 nan 0.000 0.464 454 S N 0.224 115.972 115.700 0.080 0.000 2.368 454 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 454 S C 1.851 176.513 174.600 0.104 0.000 1.030 454 S CA 1.462 59.734 58.200 0.119 0.000 0.999 454 S CB -0.235 63.131 63.200 0.276 0.000 0.844 454 S HN 0.645 nan 8.310 nan 0.000 0.459 455 K N 0.797 121.290 120.400 0.155 0.000 2.097 455 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 455 K C 2.372 179.132 176.600 0.268 0.000 1.050 455 K CA 1.093 57.561 56.287 0.303 0.000 0.938 455 K CB -0.136 32.486 32.500 0.202 0.000 0.718 455 K HN 0.209 nan 8.250 nan 0.000 0.442 456 Q N 0.794 120.693 119.800 0.164 0.000 2.030 456 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 456 Q C 1.866 177.944 176.000 0.131 0.000 0.986 456 Q CA 2.300 58.205 55.803 0.170 0.000 0.843 456 Q CB -0.037 28.762 28.738 0.101 0.000 0.904 456 Q HN 0.147 nan 8.270 nan 0.000 0.420 457 S N -0.195 115.543 115.700 0.063 0.000 2.383 457 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 457 S C 1.878 176.447 174.600 -0.051 0.000 1.026 457 S CA 1.216 59.416 58.200 0.001 0.000 0.981 457 S CB -0.232 62.973 63.200 0.007 0.000 0.818 457 S HN 0.377 nan 8.310 nan 0.000 0.472 458 I N 0.253 120.780 120.570 -0.071 0.000 2.286 458 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 458 I C 2.327 178.295 176.117 -0.248 0.000 1.104 458 I CA 1.132 62.291 61.300 -0.235 0.000 1.397 458 I CB -0.374 37.304 38.000 -0.537 0.000 1.072 458 I HN 0.243 nan 8.210 nan 0.000 0.417 459 Y N 2.421 122.600 120.300 -0.202 0.000 2.151 459 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 459 Y C 2.319 178.117 175.900 -0.171 0.000 1.166 459 Y CA 1.747 59.787 58.100 -0.099 0.000 1.163 459 Y CB -0.314 38.176 38.460 0.050 0.000 0.974 459 Y HN -0.055 nan 8.280 nan 0.000 0.511 460 K N -0.489 119.737 120.400 -0.290 0.000 2.057 460 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 460 K C 2.187 178.589 176.600 -0.331 0.000 1.050 460 K CA 1.889 57.942 56.287 -0.389 0.000 0.935 460 K CB -0.862 31.503 32.500 -0.225 0.000 0.715 460 K HN 0.325 nan 8.250 nan 0.000 0.439 461 T N 0.957 115.350 114.554 -0.268 0.000 2.737 461 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 461 T C 1.851 176.325 174.700 -0.377 0.000 1.038 461 T CA 1.194 63.125 62.100 -0.281 0.000 1.144 461 T CB -0.210 68.519 68.868 -0.232 0.000 0.866 461 T HN 0.080 nan 8.240 nan 0.000 0.434 462 I N 0.785 121.107 120.570 -0.413 0.000 2.394 462 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 462 I C 2.665 178.532 176.117 -0.416 0.000 1.136 462 I CA 1.007 61.990 61.300 -0.528 0.000 1.425 462 I CB -0.310 37.374 38.000 -0.526 0.000 1.079 462 I HN 0.206 nan 8.210 nan 0.000 0.425 463 E N 1.229 121.223 120.200 -0.344 0.000 2.065 463 E HA -0.284 4.066 4.350 -0.000 0.000 0.201 463 E C 2.178 178.620 176.600 -0.264 0.000 1.016 463 E CA 2.415 58.615 56.400 -0.334 0.000 0.818 463 E CB -0.067 29.314 29.700 -0.532 0.000 0.749 463 E HN 0.510 nan 8.360 nan 0.000 0.453 464 S N -1.820 113.704 115.700 -0.294 0.000 2.502 464 S HA 0.166 4.636 4.470 -0.000 0.000 0.215 464 S C 1.534 175.966 174.600 -0.281 0.000 1.009 464 S CA -0.298 57.755 58.200 -0.245 0.000 0.908 464 S CB 0.256 63.327 63.200 -0.215 0.000 0.801 464 S HN 0.008 nan 8.310 nan 0.000 0.505 465 K N 1.441 121.605 120.400 -0.394 0.000 2.284 465 K HA 0.397 4.717 4.320 -0.000 0.000 0.198 465 K C 2.262 178.453 176.600 -0.682 0.000 1.048 465 K CA 0.873 56.879 56.287 -0.467 0.000 0.987 465 K CB -0.472 31.742 32.500 -0.477 0.000 0.800 465 K HN 0.432 nan 8.250 nan 0.000 0.486 466 A N 2.075 124.364 122.820 -0.884 0.000 1.908 466 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 466 A C 2.079 179.464 177.584 -0.332 0.000 1.181 466 A CA 1.445 52.877 52.037 -1.008 0.000 0.627 466 A CB -0.300 18.352 19.000 -0.579 0.000 0.818 466 A HN 0.227 nan 8.150 nan 0.000 0.445 467 Q N -0.172 119.502 119.800 -0.209 0.000 2.061 467 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 467 Q C 1.849 177.802 176.000 -0.077 0.000 0.984 467 Q CA 1.821 57.571 55.803 -0.087 0.000 0.846 467 Q CB -0.803 27.891 28.738 -0.073 0.000 0.902 467 Q HN 0.877 nan 8.270 nan 0.000 0.421 468 E N -0.091 120.033 120.200 -0.127 0.000 2.049 468 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 468 E C 1.379 177.958 176.600 -0.034 0.000 1.007 468 E CA 2.111 58.458 56.400 -0.089 0.000 0.809 468 E CB 0.114 29.739 29.700 -0.124 0.000 0.749 468 E HN 0.565 nan 8.360 nan 0.000 0.450 469 c N -1.351 117.245 118.600 -0.007 0.000 3.935 469 c HA 0.457 5.027 4.570 -0.000 0.000 0.301 469 c C -0.174 174.086 174.090 0.284 0.000 1.874 469 c CA -1.102 55.288 56.329 0.101 0.000 1.723 469 c CB -0.922 41.634 42.510 0.077 0.000 3.192 469 c HN 0.011 nan 8.230 nan 0.000 0.577 470 F N 3.249 123.183 119.950 -0.027 0.000 2.389 470 F HA 0.565 5.092 4.527 -0.000 0.000 0.337 470 F C 0.882 176.697 175.800 0.024 0.000 1.112 470 F CA 0.029 58.034 58.000 0.009 0.000 1.192 470 F CB 0.635 39.665 39.000 0.050 0.000 1.185 470 F HN 0.379 nan 8.300 nan 0.000 0.552 471 Q N 0.293 120.183 119.800 0.150 0.000 2.852 471 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 471 Q C -0.924 175.111 176.000 0.060 0.000 1.051 471 Q CA -1.130 54.723 55.803 0.082 0.000 0.894 471 Q CB 1.700 30.459 28.738 0.036 0.000 1.381 471 Q HN 0.536 nan 8.270 nan 0.000 0.501 472 E N 1.158 121.379 120.200 0.035 0.000 2.313 472 E HA 0.095 4.445 4.350 -0.000 0.000 0.276 472 E C -0.617 175.983 176.600 0.001 0.000 1.031 472 E CA -0.283 56.127 56.400 0.017 0.000 0.857 472 E CB 0.841 30.550 29.700 0.014 0.000 1.040 472 E HN 0.254 nan 8.360 nan 0.000 0.408 473 R N 2.872 123.366 120.500 -0.010 0.000 2.485 473 R HA -0.024 4.316 4.340 -0.000 0.000 0.304 473 R C -0.720 175.574 176.300 -0.010 0.000 0.934 473 R CA 1.039 57.129 56.100 -0.015 0.000 1.102 473 R CB -0.101 30.186 30.300 -0.021 0.000 0.906 473 R HN 0.606 nan 8.270 nan 0.000 0.407 474 S N 0.000 115.694 115.700 -0.010 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 474 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517