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 3lea_1_A DATA FIRST_RESID 217 DATA SEQUENCE DPDPMKNTcK LLVVADHRFY RYMGRGEEST TTNYLIELID RVDDIYRNTA DATA SEQUENCE WDNAGFKGYG IQIEQIRILK SPQEVKPGEK HYNMAKSYPN EEKDAWDVKM DATA SEQUENCE LLEQFSFDIA EEASKVcLAH LFTYQDFDMG TLGLAYGGSP RANSHGGVcP DATA SEQUENCE KAYYSPVGKK NIYLNSGLTS TKNYGKTILT KEADLVTTHE LGHNFGAEHD DATA SEQUENCE PDGLAEcAPN EDQGGKYVMY PIAVSGDHEN NKMFSQcSKQ SIYKTIESKA DATA SEQUENCE QEcFQERS 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 217 D HA 0.000 nan 4.640 nan 0.000 0.175 217 D C 0.000 176.301 176.300 0.001 0.000 2.045 217 D CA 0.000 54.001 54.000 0.001 0.000 0.868 217 D CB 0.000 40.801 40.800 0.001 0.000 0.688 218 P HA 0.278 nan 4.420 nan 0.000 0.268 218 P C -0.401 176.899 177.300 -0.001 0.000 1.205 218 P CA -0.193 62.907 63.100 -0.001 0.000 0.771 218 P CB 0.741 32.438 31.700 -0.004 0.000 0.858 219 D N 2.722 123.123 120.400 0.001 0.000 2.472 219 D HA 0.092 4.719 4.640 -0.021 0.000 0.237 219 D C -1.758 174.541 176.300 -0.000 0.000 1.141 219 D CA -0.429 53.572 54.000 0.003 0.000 0.875 219 D CB -0.175 40.630 40.800 0.007 0.000 1.192 219 D HN 0.331 nan 8.370 nan 0.000 0.450 220 P HA 0.162 nan 4.420 nan 0.000 0.276 220 P C -0.704 176.596 177.300 -0.001 0.000 1.230 220 P CA -0.169 62.931 63.100 0.001 0.000 0.776 220 P CB 0.560 32.264 31.700 0.006 0.000 0.888 221 M N 2.724 122.316 119.600 -0.014 0.000 2.043 221 M HA 0.267 4.735 4.480 -0.021 0.000 0.322 221 M C 0.290 176.582 176.300 -0.013 0.000 0.962 221 M CA -0.326 54.955 55.300 -0.031 0.000 0.927 221 M CB 1.845 34.393 32.600 -0.087 0.000 1.466 221 M HN 0.102 nan 8.290 nan 0.000 0.412 222 K N 3.199 123.620 120.400 0.035 0.000 2.111 222 K HA 0.083 4.390 4.320 -0.021 0.000 0.249 222 K C 0.284 176.993 176.600 0.181 0.000 1.157 222 K CA -0.116 56.234 56.287 0.105 0.000 1.048 222 K CB -0.156 32.411 32.500 0.112 0.000 1.498 222 K HN 0.584 nan 8.250 nan 0.000 0.344 223 N N -0.415 118.351 118.700 0.110 0.000 2.170 223 N HA -0.009 4.718 4.740 -0.021 0.000 0.222 223 N C -0.644 175.048 175.510 0.303 0.000 1.218 223 N CA -0.366 52.722 53.050 0.064 0.000 0.889 223 N CB 0.805 38.922 38.487 -0.617 0.000 1.083 223 N HN -0.058 nan 8.380 nan 0.000 0.520 224 T N 0.674 115.347 114.554 0.197 0.000 2.792 224 T HA 0.264 4.601 4.350 -0.021 0.000 0.280 224 T C -0.819 173.684 174.700 -0.329 0.000 0.990 224 T CA -0.596 61.496 62.100 -0.012 0.000 0.960 224 T CB 1.461 70.321 68.868 -0.013 0.000 0.939 224 T HN 0.269 nan 8.240 nan 0.000 0.439 225 c N 6.206 124.424 118.600 -0.636 0.000 2.322 225 c HA 0.335 4.892 4.570 -0.021 0.000 0.343 225 c C 0.415 174.324 174.090 -0.301 0.000 1.190 225 c CA -0.904 54.948 56.329 -0.795 0.000 1.704 225 c CB -1.385 40.574 42.510 -0.917 0.000 2.293 225 c HN 0.625 nan 8.230 nan 0.000 0.523 226 K N 6.011 126.287 120.400 -0.205 0.000 2.298 226 K HA 0.432 4.739 4.320 -0.021 0.000 0.280 226 K C -0.389 176.172 176.600 -0.065 0.000 1.032 226 K CA 0.154 56.383 56.287 -0.097 0.000 0.958 226 K CB 0.919 33.380 32.500 -0.065 0.000 0.978 226 K HN 0.713 nan 8.250 nan 0.000 0.472 227 L N 3.015 124.225 121.223 -0.022 0.000 2.334 227 L HA 0.443 4.771 4.340 -0.021 0.000 0.273 227 L C -0.293 176.605 176.870 0.048 0.000 1.013 227 L CA -1.376 53.478 54.840 0.024 0.000 0.816 227 L CB 1.262 43.353 42.059 0.054 0.000 1.278 227 L HN 0.313 nan 8.230 nan 0.000 0.431 228 L N 3.247 124.515 121.223 0.075 0.000 2.257 228 L HA 0.523 4.850 4.340 -0.021 0.000 0.290 228 L C -0.709 176.265 176.870 0.173 0.000 1.044 228 L CA -0.052 54.846 54.840 0.097 0.000 0.810 228 L CB 1.459 43.563 42.059 0.075 0.000 1.193 228 L HN 0.290 nan 8.230 nan 0.000 0.425 229 V N 6.186 126.204 119.914 0.174 0.000 2.398 229 V HA 0.529 4.636 4.120 -0.021 0.000 0.286 229 V C -0.352 175.872 176.094 0.217 0.000 1.026 229 V CA -0.539 61.909 62.300 0.246 0.000 0.868 229 V CB 1.825 33.770 31.823 0.202 0.000 0.982 229 V HN 0.572 nan 8.190 nan 0.000 0.443 230 V N 4.118 124.182 119.914 0.250 0.000 2.495 230 V HA 0.786 4.893 4.120 -0.021 0.000 0.298 230 V C 0.211 176.396 176.094 0.153 0.000 1.031 230 V CA -0.632 61.797 62.300 0.216 0.000 0.871 230 V CB 1.770 33.788 31.823 0.325 0.000 0.988 230 V HN 0.937 nan 8.190 nan 0.000 0.432 231 A N 3.547 126.444 122.820 0.127 0.000 2.273 231 A HA 0.706 5.013 4.320 -0.021 0.000 0.315 231 A C -0.138 177.577 177.584 0.218 0.000 1.256 231 A CA -0.666 51.424 52.037 0.088 0.000 0.851 231 A CB 0.453 19.498 19.000 0.075 0.000 1.172 231 A HN 0.920 nan 8.150 nan 0.000 0.508 232 D N 1.630 122.178 120.400 0.247 0.000 2.414 232 D HA -0.055 4.572 4.640 -0.021 0.000 0.251 232 D C 1.357 177.797 176.300 0.234 0.000 1.252 232 D CA 0.226 54.374 54.000 0.247 0.000 0.999 232 D CB 0.061 40.999 40.800 0.229 0.000 1.093 232 D HN 0.695 nan 8.370 nan 0.000 0.515 233 H N -0.164 119.019 119.070 0.187 0.000 2.421 233 H HA -0.056 4.487 4.556 -0.022 0.000 0.298 233 H C 1.461 176.921 175.328 0.221 0.000 1.087 233 H CA 1.107 57.262 56.048 0.178 0.000 1.330 233 H CB -0.071 29.753 29.762 0.105 0.000 1.388 233 H HN 0.356 nan 8.280 nan 0.000 0.526 234 R N -0.281 120.019 120.500 -0.334 0.000 2.062 234 R HA -0.086 4.241 4.340 -0.021 0.000 0.231 234 R C 2.399 178.813 176.300 0.190 0.000 1.136 234 R CA 1.431 57.527 56.100 -0.008 0.000 0.948 234 R CB -0.597 29.730 30.300 0.046 0.000 0.845 234 R HN 0.241 nan 8.270 nan 0.000 0.430 235 F N 0.813 120.829 119.950 0.110 0.000 2.069 235 F HA -0.294 4.221 4.527 -0.021 0.000 0.298 235 F C 2.370 178.181 175.800 0.019 0.000 1.113 235 F CA 1.531 59.586 58.000 0.092 0.000 1.214 235 F CB -0.502 38.584 39.000 0.144 0.000 0.978 235 F HN -0.035 nan 8.300 nan 0.000 0.474 236 Y N 0.948 121.334 120.300 0.143 0.000 2.151 236 Y HA -0.299 4.238 4.550 -0.021 0.000 0.284 236 Y C 2.775 178.589 175.900 -0.144 0.000 1.166 236 Y CA 2.416 60.537 58.100 0.036 0.000 1.163 236 Y CB -0.585 37.925 38.460 0.084 0.000 0.974 236 Y HN 0.049 nan 8.280 nan 0.000 0.511 237 R N -1.509 118.874 120.500 -0.196 0.000 2.055 237 R HA -0.149 4.178 4.340 -0.021 0.000 0.226 237 R C 1.890 177.800 176.300 -0.650 0.000 1.135 237 R CA 1.838 57.645 56.100 -0.487 0.000 0.959 237 R CB -0.541 29.407 30.300 -0.586 0.000 0.854 237 R HN 0.401 nan 8.270 nan 0.000 0.431 238 Y N -0.954 119.079 120.300 -0.445 0.000 2.475 238 Y HA 0.067 4.604 4.550 -0.021 0.000 0.289 238 Y C 1.998 177.379 175.900 -0.864 0.000 1.121 238 Y CA 0.455 58.118 58.100 -0.729 0.000 1.257 238 Y CB 0.298 38.050 38.460 -1.181 0.000 1.026 238 Y HN 0.060 nan 8.280 nan 0.000 0.555 239 M N -1.913 117.221 119.600 -0.778 0.000 2.925 239 M HA 0.291 4.759 4.480 -0.021 0.000 0.249 239 M C 2.093 178.012 176.300 -0.636 0.000 1.439 239 M CA 0.941 55.700 55.300 -0.903 0.000 1.217 239 M CB -1.044 30.517 32.600 -1.732 0.000 1.245 239 M HN 0.195 nan 8.290 nan 0.000 0.552 240 G N -0.112 108.363 108.800 -0.543 0.000 2.920 240 G HA2 -0.033 3.914 3.960 -0.021 0.000 0.208 240 G HA3 -0.033 3.914 3.960 -0.021 0.000 0.208 240 G C 0.721 175.393 174.900 -0.380 0.000 1.159 240 G CA 0.086 44.981 45.100 -0.341 0.000 0.784 240 G HN 0.365 nan 8.290 nan 0.000 0.535 241 R N -1.433 118.830 120.500 -0.395 0.000 3.627 241 R HA -0.196 4.132 4.340 -0.021 0.000 0.281 241 R C 1.752 177.815 176.300 -0.395 0.000 1.140 241 R CA 1.028 56.930 56.100 -0.331 0.000 0.761 241 R CB -2.526 27.644 30.300 -0.217 0.000 1.181 241 R HN 2.109 nan 8.270 nan 0.000 0.472 242 G N -1.115 107.296 108.800 -0.648 0.000 2.198 242 G HA2 -0.334 3.613 3.960 -0.021 0.000 0.260 242 G HA3 -0.334 3.613 3.960 -0.021 0.000 0.260 242 G C -0.245 174.204 174.900 -0.753 0.000 1.025 242 G CA 0.672 45.257 45.100 -0.858 0.000 0.769 242 G HN 0.687 nan 8.290 nan 0.000 0.507 243 E N -1.172 118.628 120.200 -0.667 0.000 2.272 243 E HA 0.412 4.750 4.350 -0.021 0.000 0.269 243 E C 0.786 177.400 176.600 0.024 0.000 0.877 243 E CA -0.630 55.656 56.400 -0.191 0.000 0.755 243 E CB 1.807 31.439 29.700 -0.114 0.000 1.192 243 E HN 0.220 nan 8.360 nan 0.000 0.422 244 E N 1.562 121.902 120.200 0.234 0.000 2.051 244 E HA -0.208 4.130 4.350 -0.021 0.000 0.192 244 E C 1.735 178.422 176.600 0.144 0.000 0.991 244 E CA 1.967 58.522 56.400 0.258 0.000 0.799 244 E CB 0.179 29.990 29.700 0.185 0.000 0.748 244 E HN 0.546 nan 8.360 nan 0.000 0.449 245 S N -0.310 115.442 115.700 0.087 0.000 2.359 245 S HA -0.181 4.276 4.470 -0.021 0.000 0.224 245 S C 2.148 176.785 174.600 0.062 0.000 1.035 245 S CA 1.770 60.007 58.200 0.062 0.000 1.018 245 S CB -0.956 62.268 63.200 0.040 0.000 0.876 245 S HN 0.219 nan 8.310 nan 0.000 0.448 246 T N 2.100 116.676 114.554 0.037 0.000 2.746 246 T HA -0.081 4.256 4.350 -0.021 0.000 0.267 246 T C 2.007 176.758 174.700 0.085 0.000 1.039 246 T CA 1.932 64.050 62.100 0.030 0.000 1.142 246 T CB -1.030 67.814 68.868 -0.040 0.000 0.866 246 T HN 0.610 nan 8.240 nan 0.000 0.444 247 T N 1.865 116.483 114.554 0.107 0.000 2.701 247 T HA -0.107 4.230 4.350 -0.021 0.000 0.263 247 T C 2.344 177.177 174.700 0.222 0.000 1.040 247 T CA 1.667 63.899 62.100 0.220 0.000 1.147 247 T CB -0.792 68.267 68.868 0.318 0.000 0.865 247 T HN 0.390 nan 8.240 nan 0.000 0.426 248 T N 2.856 117.502 114.554 0.154 0.000 2.684 248 T HA -0.135 4.202 4.350 -0.021 0.000 0.267 248 T C 2.048 176.803 174.700 0.091 0.000 1.036 248 T CA 1.205 63.368 62.100 0.104 0.000 1.148 248 T CB -0.459 68.459 68.868 0.083 0.000 0.863 248 T HN 0.304 nan 8.240 nan 0.000 0.436 249 N N 0.424 119.182 118.700 0.096 0.000 2.120 249 N HA -0.093 4.634 4.740 -0.021 0.000 0.188 249 N C 1.587 177.149 175.510 0.085 0.000 1.024 249 N CA 1.085 54.179 53.050 0.073 0.000 0.852 249 N CB -0.636 37.887 38.487 0.061 0.000 1.003 249 N HN 0.481 nan 8.380 nan 0.000 0.424 250 Y N 1.710 122.027 120.300 0.028 0.000 2.128 250 Y HA -0.107 4.431 4.550 -0.022 0.000 0.284 250 Y C 2.206 178.095 175.900 -0.018 0.000 1.154 250 Y CA 1.437 59.560 58.100 0.038 0.000 1.149 250 Y CB -0.371 38.153 38.460 0.106 0.000 0.976 250 Y HN -0.030 nan 8.280 nan 0.000 0.505 251 L N -0.649 120.657 121.223 0.138 0.000 2.056 251 L HA -0.206 4.121 4.340 -0.021 0.000 0.207 251 L C 2.434 179.234 176.870 -0.118 0.000 1.078 251 L CA 1.234 56.000 54.840 -0.122 0.000 0.749 251 L CB -0.560 41.360 42.059 -0.232 0.000 0.901 251 L HN 0.256 nan 8.230 nan 0.000 0.433 252 I N -0.213 120.328 120.570 -0.049 0.000 2.179 252 I HA -0.269 3.888 4.170 -0.021 0.000 0.242 252 I C 2.556 178.642 176.117 -0.052 0.000 1.088 252 I CA 1.427 62.706 61.300 -0.035 0.000 1.357 252 I CB -0.289 37.706 38.000 -0.008 0.000 1.051 252 I HN 0.316 nan 8.210 nan 0.000 0.409 253 E N 0.673 120.828 120.200 -0.075 0.000 2.077 253 E HA -0.246 4.092 4.350 -0.021 0.000 0.193 253 E C 2.265 178.795 176.600 -0.116 0.000 0.989 253 E CA 1.128 57.473 56.400 -0.092 0.000 0.800 253 E CB -0.149 29.485 29.700 -0.111 0.000 0.746 253 E HN 0.468 nan 8.360 nan 0.000 0.452 254 L N 1.084 122.196 121.223 -0.185 0.000 1.994 254 L HA -0.196 4.131 4.340 -0.021 0.000 0.208 254 L C 2.270 179.117 176.870 -0.039 0.000 1.071 254 L CA 1.045 55.797 54.840 -0.147 0.000 0.745 254 L CB -0.122 41.815 42.059 -0.203 0.000 0.892 254 L HN 0.094 nan 8.230 nan 0.000 0.431 255 I N 0.380 120.928 120.570 -0.036 0.000 2.208 255 I HA -0.318 3.839 4.170 -0.021 0.000 0.245 255 I C 2.258 178.384 176.117 0.016 0.000 1.097 255 I CA 1.871 63.175 61.300 0.007 0.000 1.363 255 I CB -1.474 36.529 38.000 0.005 0.000 1.051 255 I HN 0.458 nan 8.210 nan 0.000 0.413 256 D N 0.809 121.210 120.400 0.001 0.000 2.123 256 D HA -0.196 4.431 4.640 -0.021 0.000 0.196 256 D C 2.364 178.681 176.300 0.028 0.000 0.992 256 D CA 1.407 55.415 54.000 0.013 0.000 0.833 256 D CB 0.071 40.870 40.800 -0.002 0.000 0.954 256 D HN 0.194 nan 8.370 nan 0.000 0.455 257 R N -0.372 120.138 120.500 0.017 0.000 2.092 257 R HA -0.033 4.294 4.340 -0.021 0.000 0.231 257 R C 2.392 178.734 176.300 0.070 0.000 1.119 257 R CA 0.906 57.023 56.100 0.028 0.000 0.970 257 R CB -0.196 30.106 30.300 0.003 0.000 0.864 257 R HN 0.177 nan 8.270 nan 0.000 0.440 258 V N 1.270 121.239 119.914 0.091 0.000 2.358 258 V HA -0.222 3.885 4.120 -0.021 0.000 0.246 258 V C 1.865 178.110 176.094 0.251 0.000 1.047 258 V CA 2.029 64.433 62.300 0.174 0.000 1.035 258 V CB -0.479 31.442 31.823 0.164 0.000 0.658 258 V HN 0.278 nan 8.190 nan 0.000 0.452 259 D N 0.375 120.868 120.400 0.156 0.000 2.123 259 D HA -0.222 4.405 4.640 -0.021 0.000 0.196 259 D C 1.763 178.173 176.300 0.184 0.000 0.992 259 D CA 1.491 55.588 54.000 0.162 0.000 0.833 259 D CB -0.168 40.681 40.800 0.082 0.000 0.954 259 D HN 0.400 nan 8.370 nan 0.000 0.455 260 D N -0.258 120.216 120.400 0.123 0.000 2.158 260 D HA -0.157 4.470 4.640 -0.021 0.000 0.197 260 D C 2.250 178.611 176.300 0.101 0.000 0.995 260 D CA 0.692 54.746 54.000 0.091 0.000 0.846 260 D CB -0.251 40.582 40.800 0.054 0.000 0.941 260 D HN 0.404 nan 8.370 nan 0.000 0.456 261 I N -0.171 120.477 120.570 0.130 0.000 2.113 261 I HA -0.304 3.853 4.170 -0.021 0.000 0.238 261 I C 2.227 178.415 176.117 0.118 0.000 1.070 261 I CA 1.083 62.437 61.300 0.090 0.000 1.332 261 I CB -0.334 37.700 38.000 0.056 0.000 1.044 261 I HN -0.022 nan 8.210 nan 0.000 0.402 262 Y N 0.441 120.861 120.300 0.199 0.000 2.089 262 Y HA -0.227 4.310 4.550 -0.022 0.000 0.282 262 Y C 2.807 178.847 175.900 0.234 0.000 1.139 262 Y CA 1.557 59.831 58.100 0.290 0.000 1.123 262 Y CB -0.545 38.052 38.460 0.229 0.000 0.980 262 Y HN -0.006 nan 8.280 nan 0.000 0.493 263 R N 0.402 121.103 120.500 0.335 0.000 2.139 263 R HA -0.184 4.143 4.340 -0.021 0.000 0.243 263 R C 1.203 177.573 176.300 0.115 0.000 1.145 263 R CA 1.676 57.910 56.100 0.222 0.000 0.976 263 R CB -0.175 30.214 30.300 0.149 0.000 0.866 263 R HN 0.348 nan 8.270 nan 0.000 0.449 264 N N -0.252 118.481 118.700 0.054 0.000 2.412 264 N HA -0.017 4.711 4.740 -0.021 0.000 0.184 264 N C -0.348 175.090 175.510 -0.120 0.000 1.101 264 N CA 0.466 53.505 53.050 -0.018 0.000 0.881 264 N CB 0.533 39.014 38.487 -0.010 0.000 0.969 264 N HN 0.062 nan 8.380 nan 0.000 0.459 265 T N 0.986 115.383 114.554 -0.262 0.000 2.832 265 T HA 0.383 4.720 4.350 -0.021 0.000 0.296 265 T C 0.249 174.568 174.700 -0.635 0.000 0.968 265 T CA -0.470 61.271 62.100 -0.599 0.000 1.107 265 T CB 1.412 69.544 68.868 -1.226 0.000 0.916 265 T HN 0.077 nan 8.240 nan 0.000 0.517 266 A N 3.315 125.892 122.820 -0.405 0.000 2.506 266 A HA 0.332 4.639 4.320 -0.021 0.000 0.320 266 A C 0.753 178.218 177.584 -0.199 0.000 1.424 266 A CA -0.805 51.118 52.037 -0.190 0.000 1.044 266 A CB -0.362 18.587 19.000 -0.085 0.000 1.140 266 A HN 1.115 nan 8.150 nan 0.000 0.538 267 W N 1.124 122.522 121.300 0.163 0.000 2.350 267 W HA -0.172 4.476 4.660 -0.019 0.000 0.289 267 W C 1.163 177.597 176.519 -0.142 0.000 1.215 267 W CA 1.376 58.782 57.345 0.103 0.000 1.236 267 W CB 0.148 29.800 29.460 0.321 0.000 1.130 267 W HN 0.826 nan 8.180 nan 0.000 0.541 268 D N -1.786 118.553 120.400 -0.103 0.000 2.462 268 D HA -0.015 4.612 4.640 -0.021 0.000 0.221 268 D C 0.265 176.454 176.300 -0.186 0.000 1.173 268 D CA 0.012 53.758 54.000 -0.422 0.000 0.831 268 D CB -1.119 39.234 40.800 -0.745 0.000 1.001 268 D HN 0.036 nan 8.370 nan 0.000 0.499 269 N N -0.443 118.198 118.700 -0.097 0.000 2.708 269 N HA -0.206 4.521 4.740 -0.021 0.000 0.251 269 N C 0.230 175.715 175.510 -0.041 0.000 1.123 269 N CA 1.093 54.102 53.050 -0.069 0.000 0.739 269 N CB -1.110 37.336 38.487 -0.069 0.000 1.113 269 N HN 0.588 nan 8.380 nan 0.000 0.561 270 A N -0.359 122.452 122.820 -0.015 0.000 2.841 270 A HA 0.749 5.056 4.320 -0.021 0.000 0.188 270 A C 1.381 179.001 177.584 0.059 0.000 1.149 270 A CA 0.541 52.588 52.037 0.016 0.000 1.384 270 A CB -0.478 18.530 19.000 0.013 0.000 1.874 270 A HN 0.162 nan 8.150 nan 0.000 0.643 271 G N -1.051 107.813 108.800 0.106 0.000 3.088 271 G HA2 0.310 4.257 3.960 -0.021 0.000 0.217 271 G HA3 0.310 4.257 3.960 -0.021 0.000 0.217 271 G C -0.042 174.992 174.900 0.223 0.000 1.159 271 G CA 0.056 45.235 45.100 0.133 0.000 0.760 271 G HN 0.290 nan 8.290 nan 0.000 0.550 272 F N 2.947 122.993 119.950 0.159 0.000 2.661 272 F HA 0.382 4.897 4.527 -0.021 0.000 0.356 272 F C 0.904 176.955 175.800 0.418 0.000 1.244 272 F CA -0.627 57.567 58.000 0.324 0.000 1.290 272 F CB -0.226 38.958 39.000 0.308 0.000 1.677 272 F HN 0.066 nan 8.300 nan 0.000 0.649 273 K N 0.521 121.096 120.400 0.293 0.000 2.439 273 K HA 0.808 5.116 4.320 -0.021 0.000 0.260 273 K C 0.395 177.083 176.600 0.147 0.000 1.032 273 K CA -0.626 55.809 56.287 0.247 0.000 0.882 273 K CB 1.641 34.188 32.500 0.079 0.000 1.420 273 K HN 0.219 nan 8.250 nan 0.000 0.455 274 G N -0.155 108.720 108.800 0.125 0.000 2.141 274 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.242 274 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.242 274 G C -1.028 173.844 174.900 -0.047 0.000 0.982 274 G CA 0.116 45.212 45.100 -0.007 0.000 0.662 274 G HN 0.456 nan 8.290 nan 0.000 0.527 275 Y N 0.753 121.229 120.300 0.293 0.000 2.367 275 Y HA 0.562 5.100 4.550 -0.021 0.000 0.342 275 Y C 1.101 177.294 175.900 0.488 0.000 0.979 275 Y CA 0.571 58.925 58.100 0.423 0.000 1.161 275 Y CB 1.655 40.431 38.460 0.526 0.000 1.155 275 Y HN 0.383 nan 8.280 nan 0.000 0.503 276 G N 2.656 111.716 108.800 0.434 0.000 2.976 276 G HA2 0.690 4.637 3.960 -0.021 0.000 0.276 276 G HA3 0.690 4.637 3.960 -0.021 0.000 0.276 276 G C -1.387 173.577 174.900 0.106 0.000 1.207 276 G CA -0.908 44.362 45.100 0.284 0.000 0.803 276 G HN 0.625 nan 8.290 nan 0.000 0.572 277 I N -2.845 117.729 120.570 0.007 0.000 2.828 277 I HA 0.820 4.978 4.170 -0.021 0.000 0.302 277 I C -1.302 174.799 176.117 -0.028 0.000 1.101 277 I CA -0.960 60.306 61.300 -0.057 0.000 1.031 277 I CB 2.498 40.421 38.000 -0.129 0.000 1.231 277 I HN 0.442 nan 8.210 nan 0.000 0.427 278 Q N 3.942 123.721 119.800 -0.036 0.000 2.340 278 Q HA 0.553 4.880 4.340 -0.021 0.000 0.276 278 Q C -1.369 174.624 176.000 -0.012 0.000 1.048 278 Q CA -0.839 54.955 55.803 -0.017 0.000 0.832 278 Q CB 3.482 32.211 28.738 -0.015 0.000 1.373 278 Q HN 0.651 nan 8.270 nan 0.000 0.409 279 I N 2.075 122.646 120.570 0.002 0.000 2.533 279 I HA -0.061 4.096 4.170 -0.021 0.000 0.284 279 I C 1.170 177.292 176.117 0.009 0.000 1.109 279 I CA 0.400 61.708 61.300 0.014 0.000 1.412 279 I CB 0.773 38.784 38.000 0.019 0.000 1.396 279 I HN 0.755 nan 8.210 nan 0.000 0.543 280 E N 5.014 125.220 120.200 0.011 0.000 2.099 280 E HA 0.034 4.371 4.350 -0.021 0.000 0.191 280 E C 0.175 176.784 176.600 0.015 0.000 0.962 280 E CA 0.947 57.350 56.400 0.005 0.000 0.826 280 E CB 0.418 30.115 29.700 -0.004 0.000 0.788 280 E HN 0.641 nan 8.360 nan 0.000 0.461 281 Q N -0.312 119.505 119.800 0.028 0.000 2.377 281 Q HA 0.487 4.814 4.340 -0.021 0.000 0.279 281 Q C -1.549 174.484 176.000 0.055 0.000 1.049 281 Q CA -0.592 55.233 55.803 0.036 0.000 0.825 281 Q CB 1.554 30.311 28.738 0.032 0.000 1.401 281 Q HN 0.163 nan 8.270 nan 0.000 0.404 282 I N 2.940 123.543 120.570 0.055 0.000 2.389 282 I HA 0.499 4.657 4.170 -0.021 0.000 0.288 282 I C -0.467 175.695 176.117 0.075 0.000 0.999 282 I CA -0.843 60.497 61.300 0.067 0.000 1.129 282 I CB 1.445 39.477 38.000 0.052 0.000 1.288 282 I HN 0.344 nan 8.210 nan 0.000 0.444 283 R N 6.938 127.498 120.500 0.100 0.000 2.343 283 R HA 0.606 4.933 4.340 -0.021 0.000 0.320 283 R C -0.912 175.453 176.300 0.108 0.000 0.956 283 R CA -0.706 55.457 56.100 0.105 0.000 0.836 283 R CB 1.908 32.292 30.300 0.141 0.000 1.151 283 R HN 0.586 nan 8.270 nan 0.000 0.450 284 I N 4.897 125.508 120.570 0.069 0.000 2.339 284 I HA 0.293 4.451 4.170 -0.021 0.000 0.290 284 I C 0.075 176.172 176.117 -0.032 0.000 0.994 284 I CA -0.575 60.749 61.300 0.039 0.000 1.191 284 I CB 1.368 39.386 38.000 0.031 0.000 1.343 284 I HN 0.273 nan 8.210 nan 0.000 0.458 285 L N 7.533 128.754 121.223 -0.003 0.000 2.287 285 L HA 0.370 4.697 4.340 -0.021 0.000 0.280 285 L C 1.110 177.885 176.870 -0.158 0.000 1.055 285 L CA -0.491 54.333 54.840 -0.027 0.000 0.863 285 L CB 0.631 42.743 42.059 0.088 0.000 1.245 285 L HN 0.619 nan 8.230 nan 0.000 0.432 286 K N 0.619 120.796 120.400 -0.371 0.000 2.217 286 K HA 0.047 4.354 4.320 -0.021 0.000 0.202 286 K C 0.393 176.908 176.600 -0.141 0.000 1.051 286 K CA 0.574 56.478 56.287 -0.637 0.000 0.952 286 K CB 0.178 32.312 32.500 -0.610 0.000 0.736 286 K HN 0.449 nan 8.250 nan 0.000 0.453 287 S N 0.418 116.078 115.700 -0.067 0.000 2.599 287 S HA 0.395 4.852 4.470 -0.021 0.000 0.287 287 S C -2.717 171.813 174.600 -0.118 0.000 1.105 287 S CA -1.482 56.689 58.200 -0.048 0.000 0.899 287 S CB 2.075 65.232 63.200 -0.071 0.000 1.100 287 S HN -0.144 nan 8.310 nan 0.000 0.482 288 P HA 0.183 nan 4.420 nan 0.000 0.269 288 P C -0.926 176.230 177.300 -0.240 0.000 1.215 288 P CA -0.367 62.405 63.100 -0.547 0.000 0.780 288 P CB 0.290 31.606 31.700 -0.640 0.000 0.898 289 Q N 1.175 120.860 119.800 -0.193 0.000 2.296 289 Q HA 0.359 4.687 4.340 -0.021 0.000 0.262 289 Q C -0.057 175.845 176.000 -0.163 0.000 0.981 289 Q CA 0.037 55.694 55.803 -0.242 0.000 0.905 289 Q CB -0.392 28.041 28.738 -0.509 0.000 1.186 289 Q HN 0.492 nan 8.270 nan 0.000 0.399 290 E N 2.614 122.731 120.200 -0.138 0.000 2.324 290 E HA 0.478 4.815 4.350 -0.021 0.000 0.271 290 E C -0.568 175.991 176.600 -0.069 0.000 1.028 290 E CA 0.151 56.500 56.400 -0.084 0.000 0.890 290 E CB 0.433 30.093 29.700 -0.067 0.000 1.004 290 E HN 0.763 nan 8.360 nan 0.000 0.431 291 V N -1.983 117.912 119.914 -0.031 0.000 2.735 291 V HA 0.977 5.085 4.120 -0.021 0.000 0.310 291 V C 0.301 176.396 176.094 0.003 0.000 1.061 291 V CA -0.851 61.447 62.300 -0.003 0.000 0.913 291 V CB 0.743 32.584 31.823 0.031 0.000 1.005 291 V HN 1.031 nan 8.190 nan 0.000 0.428 292 K N 2.927 123.332 120.400 0.008 0.000 2.138 292 K HA 0.741 5.049 4.320 -0.021 0.000 0.251 292 K C -2.639 173.967 176.600 0.011 0.000 1.015 292 K CA -1.581 54.711 56.287 0.008 0.000 0.917 292 K CB -0.602 31.904 32.500 0.011 0.000 1.021 292 K HN 0.807 nan 8.250 nan 0.000 0.485 293 P HA 0.197 nan 4.420 nan 0.000 0.265 293 P C 0.902 178.209 177.300 0.011 0.000 1.193 293 P CA 1.557 64.664 63.100 0.011 0.000 0.765 293 P CB 0.805 32.511 31.700 0.009 0.000 0.823 294 G N 1.141 109.950 108.800 0.014 0.000 2.184 294 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.264 294 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.264 294 G C 0.184 175.079 174.900 -0.008 0.000 0.975 294 G CA 0.095 45.202 45.100 0.011 0.000 0.642 294 G HN 0.657 nan 8.290 nan 0.000 0.536 295 E N 0.827 121.025 120.200 -0.003 0.000 2.231 295 E HA 0.573 4.910 4.350 -0.021 0.000 0.277 295 E C 0.319 176.914 176.600 -0.008 0.000 0.999 295 E CA -0.612 55.785 56.400 -0.004 0.000 0.827 295 E CB 0.489 30.202 29.700 0.023 0.000 1.101 295 E HN 0.537 nan 8.360 nan 0.000 0.393 296 K N 2.837 123.225 120.400 -0.020 0.000 2.385 296 K HA 0.481 4.788 4.320 -0.021 0.000 0.248 296 K C -1.046 175.676 176.600 0.205 0.000 0.955 296 K CA -0.974 55.327 56.287 0.024 0.000 0.816 296 K CB 2.090 34.449 32.500 -0.235 0.000 1.250 296 K HN 0.432 nan 8.250 nan 0.000 0.434 297 H N 1.650 120.852 119.070 0.220 0.000 3.029 297 H HA 0.036 4.580 4.556 -0.020 0.000 0.358 297 H C -0.294 175.227 175.328 0.321 0.000 1.129 297 H CA -0.754 55.427 56.048 0.222 0.000 1.230 297 H CB 1.232 31.050 29.762 0.093 0.000 1.827 297 H HN 0.851 nan 8.280 nan 0.000 0.530 298 Y N 3.334 123.635 120.300 0.002 0.000 2.384 298 Y HA -0.152 4.385 4.550 -0.021 0.000 0.289 298 Y C 1.081 177.123 175.900 0.236 0.000 1.152 298 Y CA 1.723 59.773 58.100 -0.083 0.000 1.258 298 Y CB -0.273 38.079 38.460 -0.181 0.000 0.979 298 Y HN 0.353 nan 8.280 nan 0.000 0.549 299 N N 0.978 119.634 118.700 -0.073 0.000 2.235 299 N HA 0.091 4.818 4.740 -0.021 0.000 0.209 299 N C 0.056 175.733 175.510 0.278 0.000 1.122 299 N CA -0.125 52.980 53.050 0.093 0.000 0.845 299 N CB -0.255 38.138 38.487 -0.156 0.000 1.004 299 N HN 0.572 nan 8.380 nan 0.000 0.499 300 M N -1.757 118.051 119.600 0.346 0.000 2.226 300 M HA 0.372 4.839 4.480 -0.021 0.000 0.324 300 M C 1.241 177.717 176.300 0.294 0.000 1.112 300 M CA -0.099 55.338 55.300 0.229 0.000 1.176 300 M CB 0.955 33.699 32.600 0.239 0.000 1.430 300 M HN -0.083 nan 8.290 nan 0.000 0.462 301 A N 2.240 125.120 122.820 0.100 0.000 1.908 301 A HA -0.043 4.265 4.320 -0.021 0.000 0.218 301 A C 0.992 178.718 177.584 0.236 0.000 1.181 301 A CA 1.293 53.408 52.037 0.130 0.000 0.627 301 A CB -0.413 18.595 19.000 0.014 0.000 0.818 301 A HN 0.852 nan 8.150 nan 0.000 0.445 302 K N 0.700 121.197 120.400 0.161 0.000 2.185 302 K HA 0.421 4.728 4.320 -0.021 0.000 0.271 302 K C -0.270 176.369 176.600 0.065 0.000 1.013 302 K CA -0.314 56.032 56.287 0.099 0.000 0.943 302 K CB 1.020 33.540 32.500 0.034 0.000 0.998 302 K HN 0.207 nan 8.250 nan 0.000 0.468 303 S N 1.119 116.799 115.700 -0.033 0.000 2.601 303 S HA 0.191 4.648 4.470 -0.021 0.000 0.271 303 S C -1.007 173.282 174.600 -0.519 0.000 1.305 303 S CA -0.456 57.595 58.200 -0.249 0.000 1.022 303 S CB 0.267 63.431 63.200 -0.059 0.000 0.940 303 S HN 0.458 nan 8.310 nan 0.000 0.525 304 Y N 3.342 122.902 120.300 -1.233 0.000 2.477 304 Y HA 0.435 4.971 4.550 -0.024 0.000 0.347 304 Y C -2.205 173.389 175.900 -0.510 0.000 0.981 304 Y CA -2.161 55.352 58.100 -0.977 0.000 1.033 304 Y CB 2.068 39.607 38.460 -1.535 0.000 1.245 304 Y HN 0.404 nan 8.280 nan 0.000 0.455 305 P HA -0.050 nan 4.420 nan 0.000 0.227 305 P C -0.383 176.543 177.300 -0.623 0.000 1.161 305 P CA 0.891 63.210 63.100 -1.301 0.000 0.788 305 P CB 0.440 31.598 31.700 -0.902 0.000 0.822 306 N N 1.277 119.756 118.700 -0.368 0.000 2.527 306 N HA 0.022 4.750 4.740 -0.021 0.000 0.236 306 N C 1.069 176.482 175.510 -0.162 0.000 0.999 306 N CA -0.218 52.704 53.050 -0.214 0.000 0.935 306 N CB 0.720 39.123 38.487 -0.140 0.000 1.132 306 N HN 0.109 nan 8.380 nan 0.000 0.511 307 E N 1.980 122.100 120.200 -0.134 0.000 2.265 307 E HA -0.145 4.192 4.350 -0.021 0.000 0.196 307 E C 0.207 176.780 176.600 -0.046 0.000 0.996 307 E CA 0.989 57.340 56.400 -0.081 0.000 0.832 307 E CB 0.155 29.823 29.700 -0.053 0.000 0.756 307 E HN 0.405 nan 8.360 nan 0.000 0.491 308 E N 1.032 121.203 120.200 -0.048 0.000 2.274 308 E HA -0.006 4.331 4.350 -0.021 0.000 0.194 308 E C 0.273 176.858 176.600 -0.025 0.000 0.996 308 E CA 0.661 57.043 56.400 -0.030 0.000 0.840 308 E CB 0.120 29.802 29.700 -0.030 0.000 0.772 308 E HN 0.195 nan 8.360 nan 0.000 0.491 309 K N 1.052 121.432 120.400 -0.033 0.000 2.185 309 K HA 0.022 4.329 4.320 -0.021 0.000 0.271 309 K C 0.689 177.281 176.600 -0.015 0.000 1.013 309 K CA -0.091 56.182 56.287 -0.023 0.000 0.943 309 K CB 0.949 33.437 32.500 -0.019 0.000 0.998 309 K HN -0.109 nan 8.250 nan 0.000 0.468 310 D N 0.634 121.019 120.400 -0.025 0.000 2.219 310 D HA -0.084 4.543 4.640 -0.021 0.000 0.205 310 D C -0.142 176.144 176.300 -0.024 0.000 0.970 310 D CA 0.876 54.854 54.000 -0.037 0.000 0.851 310 D CB 0.407 41.152 40.800 -0.091 0.000 0.943 310 D HN 0.565 nan 8.370 nan 0.000 0.488 311 A N -1.190 121.628 122.820 -0.004 0.000 2.423 311 A HA 0.533 4.840 4.320 -0.021 0.000 0.304 311 A C -1.155 176.582 177.584 0.254 0.000 1.104 311 A CA -0.810 51.270 52.037 0.072 0.000 0.757 311 A CB 0.460 19.393 19.000 -0.111 0.000 1.313 311 A HN 0.202 nan 8.150 nan 0.000 0.423 312 W N 0.313 121.725 121.300 0.187 0.000 2.079 312 W HA 0.339 4.984 4.660 -0.024 0.000 0.354 312 W C 0.576 177.240 176.519 0.241 0.000 1.302 312 W CA 1.072 58.557 57.345 0.233 0.000 1.281 312 W CB 0.384 30.024 29.460 0.300 0.000 1.165 312 W HN 0.789 nan 8.180 nan 0.000 0.603 313 D N 0.668 121.319 120.400 0.418 0.000 2.417 313 D HA -0.009 4.618 4.640 -0.021 0.000 0.250 313 D C 0.925 177.372 176.300 0.245 0.000 1.166 313 D CA 0.013 54.165 54.000 0.254 0.000 0.881 313 D CB 1.324 42.221 40.800 0.163 0.000 1.164 313 D HN 0.205 nan 8.370 nan 0.000 0.467 314 V N 4.733 124.647 119.914 -0.000 0.000 2.324 314 V HA -0.247 3.861 4.120 -0.021 0.000 0.250 314 V C 2.192 178.156 176.094 -0.217 0.000 1.060 314 V CA 2.242 64.318 62.300 -0.373 0.000 1.042 314 V CB -0.476 30.798 31.823 -0.916 0.000 0.650 314 V HN 0.756 nan 8.190 nan 0.000 0.450 315 K N -1.013 119.324 120.400 -0.106 0.000 2.057 315 K HA -0.180 4.127 4.320 -0.021 0.000 0.207 315 K C 2.159 178.778 176.600 0.031 0.000 1.049 315 K CA 2.172 58.421 56.287 -0.064 0.000 0.931 315 K CB -0.233 32.251 32.500 -0.026 0.000 0.714 315 K HN 0.497 nan 8.250 nan 0.000 0.440 316 M N 0.401 120.093 119.600 0.154 0.000 2.175 316 M HA -0.146 4.322 4.480 -0.021 0.000 0.264 316 M C 2.126 178.572 176.300 0.243 0.000 1.063 316 M CA 0.889 56.371 55.300 0.304 0.000 1.119 316 M CB -0.177 32.736 32.600 0.522 0.000 1.377 316 M HN 0.183 nan 8.290 nan 0.000 0.415 317 L N 0.520 121.809 121.223 0.110 0.000 2.027 317 L HA -0.144 4.183 4.340 -0.021 0.000 0.206 317 L C 2.164 178.881 176.870 -0.256 0.000 1.074 317 L CA 1.591 56.205 54.840 -0.378 0.000 0.745 317 L CB -0.731 41.120 42.059 -0.348 0.000 0.898 317 L HN 0.198 nan 8.230 nan 0.000 0.433 318 L N -0.240 120.880 121.223 -0.172 0.000 2.017 318 L HA -0.213 4.115 4.340 -0.021 0.000 0.208 318 L C 2.375 179.263 176.870 0.030 0.000 1.073 318 L CA 1.848 56.606 54.840 -0.138 0.000 0.745 318 L CB -0.701 41.174 42.059 -0.307 0.000 0.894 318 L HN 0.399 nan 8.230 nan 0.000 0.432 319 E N -1.059 119.188 120.200 0.079 0.000 2.058 319 E HA -0.314 4.024 4.350 -0.021 0.000 0.194 319 E C 2.171 178.837 176.600 0.110 0.000 0.997 319 E CA 1.464 57.958 56.400 0.156 0.000 0.801 319 E CB -0.168 29.616 29.700 0.140 0.000 0.746 319 E HN 0.491 nan 8.360 nan 0.000 0.450 320 Q N 0.183 120.008 119.800 0.042 0.000 2.050 320 Q HA -0.184 4.143 4.340 -0.021 0.000 0.202 320 Q C 1.826 177.852 176.000 0.043 0.000 0.980 320 Q CA 1.432 57.253 55.803 0.030 0.000 0.840 320 Q CB -0.371 28.321 28.738 -0.077 0.000 0.898 320 Q HN 0.314 nan 8.270 nan 0.000 0.424 321 F N 0.161 119.960 119.950 -0.253 0.000 2.134 321 F HA -0.166 4.348 4.527 -0.022 0.000 0.299 321 F C 2.061 177.696 175.800 -0.276 0.000 1.097 321 F CA 1.840 59.517 58.000 -0.538 0.000 1.264 321 F CB -0.636 37.960 39.000 -0.674 0.000 1.001 321 F HN 0.025 nan 8.300 nan 0.000 0.479 322 S N 0.409 115.990 115.700 -0.198 0.000 2.368 322 S HA -0.214 4.244 4.470 -0.021 0.000 0.225 322 S C 1.863 176.395 174.600 -0.115 0.000 1.030 322 S CA 1.444 59.540 58.200 -0.173 0.000 0.999 322 S CB -0.979 62.273 63.200 0.087 0.000 0.844 322 S HN 0.529 nan 8.310 nan 0.000 0.459 323 F N 2.752 122.622 119.950 -0.134 0.000 2.075 323 F HA -0.164 4.349 4.527 -0.024 0.000 0.297 323 F C 1.978 177.718 175.800 -0.100 0.000 1.113 323 F CA 1.702 59.645 58.000 -0.095 0.000 1.218 323 F CB -0.275 38.691 39.000 -0.057 0.000 0.984 323 F HN 0.099 nan 8.300 nan 0.000 0.472 324 D N 0.109 120.563 120.400 0.090 0.000 2.178 324 D HA -0.128 4.499 4.640 -0.021 0.000 0.202 324 D C 2.021 178.277 176.300 -0.074 0.000 0.974 324 D CA 1.113 55.138 54.000 0.042 0.000 0.841 324 D CB -0.224 40.616 40.800 0.067 0.000 0.953 324 D HN 0.319 nan 8.370 nan 0.000 0.478 325 I N 0.694 121.083 120.570 -0.302 0.000 3.684 325 I HA 0.067 4.224 4.170 -0.021 0.000 0.304 325 I C 1.978 177.953 176.117 -0.237 0.000 1.278 325 I CA -0.084 61.009 61.300 -0.346 0.000 1.272 325 I CB -0.236 37.268 38.000 -0.827 0.000 1.029 325 I HN -0.168 nan 8.210 nan 0.000 0.458 326 A N 0.726 123.438 122.820 -0.181 0.000 1.894 326 A HA -0.383 3.924 4.320 -0.021 0.000 0.220 326 A C 2.359 179.939 177.584 -0.006 0.000 1.237 326 A CA 2.923 54.955 52.037 -0.009 0.000 0.660 326 A CB -1.341 17.627 19.000 -0.054 0.000 0.835 326 A HN 0.475 nan 8.150 nan 0.000 0.461 327 E N -0.469 119.701 120.200 -0.049 0.000 2.118 327 E HA -0.230 4.108 4.350 -0.021 0.000 0.195 327 E C 1.789 178.319 176.600 -0.116 0.000 0.992 327 E CA 1.646 58.011 56.400 -0.058 0.000 0.804 327 E CB -0.623 29.055 29.700 -0.037 0.000 0.741 327 E HN 0.778 nan 8.360 nan 0.000 0.458 328 E N -0.322 119.811 120.200 -0.111 0.000 2.112 328 E HA 0.102 4.439 4.350 -0.021 0.000 0.190 328 E C 2.432 178.935 176.600 -0.162 0.000 0.979 328 E CA 0.973 57.310 56.400 -0.106 0.000 0.814 328 E CB -0.292 29.375 29.700 -0.055 0.000 0.762 328 E HN 0.542 nan 8.360 nan 0.000 0.460 329 A N 1.898 124.590 122.820 -0.213 0.000 2.015 329 A HA -0.140 4.167 4.320 -0.021 0.000 0.219 329 A C 2.365 179.692 177.584 -0.428 0.000 1.163 329 A CA 1.671 53.563 52.037 -0.243 0.000 0.646 329 A CB -0.544 18.343 19.000 -0.189 0.000 0.806 329 A HN 0.297 nan 8.150 nan 0.000 0.448 330 S N -0.238 115.025 115.700 -0.728 0.000 2.469 330 S HA -0.110 4.347 4.470 -0.021 0.000 0.238 330 S C 1.427 175.770 174.600 -0.428 0.000 0.998 330 S CA 1.480 59.095 58.200 -0.976 0.000 0.957 330 S CB -0.242 62.395 63.200 -0.939 0.000 0.764 330 S HN 0.629 nan 8.310 nan 0.000 0.514 331 K N 0.808 121.045 120.400 -0.273 0.000 2.358 331 K HA 0.283 4.591 4.320 -0.021 0.000 0.197 331 K C 0.131 176.663 176.600 -0.113 0.000 1.025 331 K CA 0.127 56.321 56.287 -0.156 0.000 1.104 331 K CB 1.057 33.489 32.500 -0.113 0.000 0.855 331 K HN 0.490 nan 8.250 nan 0.000 0.531 332 V N -3.514 116.328 119.914 -0.121 0.000 3.001 332 V HA 0.227 4.335 4.120 -0.021 0.000 0.314 332 V C 1.219 177.267 176.094 -0.077 0.000 1.099 332 V CA -1.325 60.927 62.300 -0.079 0.000 0.989 332 V CB 1.281 33.072 31.823 -0.052 0.000 1.040 332 V HN 0.146 nan 8.190 nan 0.000 0.434 333 c N 2.278 120.834 118.600 -0.074 0.000 2.432 333 c HA 0.231 4.788 4.570 -0.021 0.000 0.277 333 c C 0.704 174.759 174.090 -0.058 0.000 1.249 333 c CA 0.940 57.219 56.329 -0.084 0.000 1.725 333 c CB -1.282 41.114 42.510 -0.190 0.000 2.028 333 c HN 0.719 nan 8.230 nan 0.000 0.477 334 L N -0.042 121.161 121.223 -0.034 0.000 2.434 334 L HA 0.636 4.964 4.340 -0.021 0.000 0.260 334 L C -0.519 176.396 176.870 0.075 0.000 0.983 334 L CA -0.376 54.485 54.840 0.036 0.000 0.820 334 L CB 1.817 43.917 42.059 0.068 0.000 1.361 334 L HN 0.200 nan 8.230 nan 0.000 0.410 335 A N 0.745 123.639 122.820 0.123 0.000 2.318 335 A HA 0.716 5.024 4.320 -0.021 0.000 0.324 335 A C -1.511 176.265 177.584 0.320 0.000 1.170 335 A CA -0.288 51.864 52.037 0.192 0.000 0.810 335 A CB 0.784 19.839 19.000 0.091 0.000 1.198 335 A HN 0.799 nan 8.150 nan 0.000 0.484 336 H N 1.273 120.460 119.070 0.195 0.000 2.689 336 H HA 0.539 5.083 4.556 -0.021 0.000 0.346 336 H C -1.255 173.954 175.328 -0.198 0.000 1.037 336 H CA -0.453 55.588 56.048 -0.011 0.000 1.234 336 H CB 1.355 31.083 29.762 -0.057 0.000 1.572 336 H HN 0.666 nan 8.280 nan 0.000 0.524 337 L N 5.233 125.928 121.223 -0.879 0.000 2.292 337 L HA 0.448 4.775 4.340 -0.021 0.000 0.284 337 L C -1.607 174.857 176.870 -0.676 0.000 1.065 337 L CA 0.011 54.288 54.840 -0.939 0.000 0.806 337 L CB 0.028 41.054 42.059 -1.722 0.000 1.175 337 L HN 0.516 nan 8.230 nan 0.000 0.431 338 F N 3.798 123.569 119.950 -0.297 0.000 2.426 338 F HA 0.615 5.130 4.527 -0.019 0.000 0.348 338 F C 0.572 176.297 175.800 -0.125 0.000 1.124 338 F CA -0.238 57.593 58.000 -0.283 0.000 1.008 338 F CB 1.985 40.537 39.000 -0.747 0.000 1.139 338 F HN 0.557 nan 8.300 nan 0.000 0.452 339 T N 2.041 116.741 114.554 0.243 0.000 2.831 339 T HA 0.475 4.812 4.350 -0.021 0.000 0.287 339 T C -2.041 172.926 174.700 0.444 0.000 1.070 339 T CA -0.465 61.823 62.100 0.312 0.000 1.010 339 T CB 1.103 70.044 68.868 0.121 0.000 1.264 339 T HN 0.425 nan 8.240 nan 0.000 0.532 340 Y N 2.499 122.879 120.300 0.134 0.000 2.563 340 Y HA 0.435 4.973 4.550 -0.021 0.000 0.351 340 Y C -0.822 175.011 175.900 -0.111 0.000 1.087 340 Y CA -0.495 57.621 58.100 0.027 0.000 1.272 340 Y CB 0.333 38.828 38.460 0.057 0.000 1.095 340 Y HN 0.637 nan 8.280 nan 0.000 0.620 341 Q N 1.691 121.226 119.800 -0.442 0.000 2.340 341 Q HA 0.324 4.651 4.340 -0.021 0.000 0.276 341 Q C -1.825 173.715 176.000 -0.767 0.000 1.048 341 Q CA -1.100 54.372 55.803 -0.552 0.000 0.832 341 Q CB 2.336 30.812 28.738 -0.436 0.000 1.373 341 Q HN 0.317 nan 8.270 nan 0.000 0.409 342 D N 2.500 122.564 120.400 -0.560 0.000 2.453 342 D HA 0.249 4.876 4.640 -0.021 0.000 0.223 342 D C -0.986 175.101 176.300 -0.354 0.000 1.183 342 D CA -0.233 53.496 54.000 -0.452 0.000 0.933 342 D CB -0.100 40.504 40.800 -0.325 0.000 1.038 342 D HN 0.261 nan 8.370 nan 0.000 0.513 343 F N 1.512 121.381 119.950 -0.135 0.000 2.496 343 F HA 0.114 4.630 4.527 -0.018 0.000 0.344 343 F C 1.539 177.260 175.800 -0.132 0.000 1.155 343 F CA -0.304 57.642 58.000 -0.091 0.000 1.302 343 F CB 0.307 39.266 39.000 -0.068 0.000 1.159 343 F HN 0.165 nan 8.300 nan 0.000 0.595 344 D N 1.814 122.288 120.400 0.124 0.000 2.400 344 D HA 0.104 4.732 4.640 -0.021 0.000 0.238 344 D C 0.665 176.971 176.300 0.009 0.000 1.157 344 D CA 0.449 54.467 54.000 0.030 0.000 0.889 344 D CB 0.334 41.161 40.800 0.045 0.000 1.199 344 D HN 0.534 nan 8.370 nan 0.000 0.436 345 M N 0.446 120.045 119.600 -0.001 0.000 2.461 345 M HA -0.245 4.223 4.480 -0.021 0.000 0.203 345 M C 0.913 177.231 176.300 0.030 0.000 0.428 345 M CA 0.729 56.052 55.300 0.039 0.000 0.509 345 M CB -1.932 30.694 32.600 0.043 0.000 1.851 345 M HN 0.749 nan 8.290 nan 0.000 0.834 346 G N -0.837 107.898 108.800 -0.109 0.000 2.168 346 G HA2 -0.275 3.673 3.960 -0.021 0.000 0.257 346 G HA3 -0.275 3.673 3.960 -0.021 0.000 0.257 346 G C 0.084 174.966 174.900 -0.029 0.000 0.997 346 G CA 0.627 45.657 45.100 -0.116 0.000 0.708 346 G HN 0.559 nan 8.290 nan 0.000 0.520 347 T N 0.214 114.769 114.554 0.001 0.000 2.888 347 T HA 0.418 4.755 4.350 -0.021 0.000 0.301 347 T C 1.659 176.438 174.700 0.131 0.000 1.001 347 T CA 0.502 62.626 62.100 0.040 0.000 1.147 347 T CB 1.009 69.876 68.868 -0.002 0.000 0.931 347 T HN 0.248 nan 8.240 nan 0.000 0.541 348 L N 2.471 123.755 121.223 0.102 0.000 2.672 348 L HA 0.460 4.787 4.340 -0.021 0.000 0.236 348 L C 1.271 178.251 176.870 0.184 0.000 1.092 348 L CA -0.007 54.930 54.840 0.162 0.000 0.887 348 L CB 0.376 42.493 42.059 0.096 0.000 1.168 348 L HN 0.777 nan 8.230 nan 0.000 0.502 349 G N -0.642 108.195 108.800 0.061 0.000 2.606 349 G HA2 0.617 4.564 3.960 -0.021 0.000 0.300 349 G HA3 0.617 4.564 3.960 -0.021 0.000 0.300 349 G C -2.394 172.439 174.900 -0.113 0.000 1.360 349 G CA -0.353 44.740 45.100 -0.011 0.000 0.783 349 G HN -0.208 nan 8.290 nan 0.000 0.484 350 L N -0.812 120.324 121.223 -0.146 0.000 2.612 350 L HA 0.850 5.177 4.340 -0.021 0.000 0.256 350 L C -0.732 176.011 176.870 -0.211 0.000 0.949 350 L CA 0.145 54.866 54.840 -0.199 0.000 0.867 350 L CB 1.957 43.817 42.059 -0.332 0.000 1.417 350 L HN 1.783 nan 8.230 nan 0.000 0.414 351 A N 2.063 124.748 122.820 -0.224 0.000 2.604 351 A HA 0.722 5.030 4.320 -0.021 0.000 0.295 351 A C -2.123 175.293 177.584 -0.279 0.000 1.067 351 A CA -0.480 51.440 52.037 -0.196 0.000 0.683 351 A CB 0.955 20.002 19.000 0.079 0.000 1.281 351 A HN 0.475 nan 8.150 nan 0.000 0.407 352 Y N 0.867 121.170 120.300 0.005 0.000 2.335 352 Y HA 0.429 4.966 4.550 -0.022 0.000 0.331 352 Y C 1.423 177.339 175.900 0.026 0.000 1.094 352 Y CA 0.590 58.685 58.100 -0.008 0.000 1.253 352 Y CB 0.936 39.399 38.460 0.005 0.000 1.203 352 Y HN 0.821 nan 8.280 nan 0.000 0.508 353 G N 1.872 110.761 108.800 0.149 0.000 2.365 353 G HA2 0.413 4.360 3.960 -0.021 0.000 0.249 353 G HA3 0.413 4.360 3.960 -0.021 0.000 0.249 353 G C 0.423 175.398 174.900 0.125 0.000 1.288 353 G CA -0.083 45.093 45.100 0.126 0.000 0.887 353 G HN 0.890 nan 8.290 nan 0.000 0.524 354 G N 0.064 108.934 108.800 0.115 0.000 2.535 354 G HA2 0.689 4.636 3.960 -0.021 0.000 0.303 354 G HA3 0.689 4.636 3.960 -0.021 0.000 0.303 354 G C 0.003 174.923 174.900 0.033 0.000 1.237 354 G CA 0.372 45.511 45.100 0.065 0.000 0.986 354 G HN 1.669 nan 8.290 nan 0.000 0.494 355 S N -1.466 114.230 115.700 -0.006 0.000 2.627 355 S HA 0.493 4.951 4.470 -0.021 0.000 0.268 355 S C -2.690 171.869 174.600 -0.068 0.000 1.130 355 S CA -0.693 57.489 58.200 -0.030 0.000 0.819 355 S CB 1.588 64.784 63.200 -0.006 0.000 1.100 355 S HN 0.214 nan 8.310 nan 0.000 0.465 356 P HA 0.157 nan 4.420 nan 0.000 0.225 356 P C 0.901 178.148 177.300 -0.088 0.000 1.156 356 P CA 1.370 64.399 63.100 -0.119 0.000 0.787 356 P CB -0.359 31.258 31.700 -0.139 0.000 0.802 357 R N 0.564 121.030 120.500 -0.056 0.000 2.623 357 R HA 0.431 4.758 4.340 -0.021 0.000 0.271 357 R C 1.605 177.882 176.300 -0.038 0.000 1.043 357 R CA 0.591 56.668 56.100 -0.039 0.000 1.083 357 R CB -1.241 29.051 30.300 -0.013 0.000 0.974 357 R HN 0.164 nan 8.270 nan 0.000 0.436 358 A N 1.229 124.023 122.820 -0.043 0.000 1.933 358 A HA -0.122 4.186 4.320 -0.021 0.000 0.218 358 A C 1.374 178.926 177.584 -0.054 0.000 1.175 358 A CA 1.869 53.875 52.037 -0.053 0.000 0.628 358 A CB 0.003 18.968 19.000 -0.058 0.000 0.814 358 A HN 0.809 nan 8.150 nan 0.000 0.444 359 N N -0.191 118.489 118.700 -0.034 0.000 3.170 359 N HA 0.147 4.874 4.740 -0.021 0.000 0.305 359 N C 0.755 176.269 175.510 0.007 0.000 1.499 359 N CA 0.550 53.579 53.050 -0.035 0.000 1.110 359 N CB 0.186 38.666 38.487 -0.011 0.000 1.390 359 N HN 0.260 nan 8.380 nan 0.000 0.508 360 S N -0.170 115.542 115.700 0.019 0.000 2.527 360 S HA -0.033 4.425 4.470 -0.021 0.000 0.222 360 S C 0.201 174.867 174.600 0.110 0.000 0.985 360 S CA 0.181 58.420 58.200 0.066 0.000 0.921 360 S CB -0.595 62.627 63.200 0.037 0.000 0.772 360 S HN 0.601 nan 8.310 nan 0.000 0.529 361 H N 0.989 120.070 119.070 0.018 0.000 2.713 361 H HA 0.081 4.634 4.556 -0.006 0.000 0.311 361 H C 0.609 175.819 175.328 -0.196 0.000 1.175 361 H CA 0.915 56.805 56.048 -0.264 0.000 1.143 361 H CB -1.601 27.957 29.762 -0.339 0.000 1.434 361 H HN 0.986 nan 8.280 nan 0.000 0.418 362 G N -2.481 106.324 108.800 0.008 0.000 2.347 362 G HA2 0.537 4.484 3.960 -0.021 0.000 0.321 362 G HA3 0.537 4.484 3.960 -0.021 0.000 0.321 362 G C 0.155 175.120 174.900 0.109 0.000 1.412 362 G CA 0.261 45.400 45.100 0.065 0.000 0.990 362 G HN 1.336 nan 8.290 nan 0.000 0.637 363 G N -2.046 106.847 108.800 0.156 0.000 2.681 363 G HA2 0.337 4.285 3.960 -0.021 0.000 0.220 363 G HA3 0.337 4.285 3.960 -0.021 0.000 0.220 363 G C 0.774 175.708 174.900 0.057 0.000 1.353 363 G CA 0.713 45.882 45.100 0.114 0.000 0.872 363 G HN 2.482 nan 8.290 nan 0.000 0.557 364 V N -2.521 117.380 119.914 -0.021 0.000 2.790 364 V HA 0.310 4.418 4.120 -0.021 0.000 0.304 364 V C 1.316 177.405 176.094 -0.008 0.000 1.142 364 V CA 0.164 62.420 62.300 -0.073 0.000 1.282 364 V CB -0.749 30.947 31.823 -0.211 0.000 0.877 364 V HN 2.554 nan 8.190 nan 0.000 0.504 365 c N 4.627 123.232 118.600 0.008 0.000 0.923 365 c HA -0.053 4.504 4.570 -0.021 0.000 0.148 365 c C -1.555 172.552 174.090 0.028 0.000 0.362 365 c CA -0.459 55.881 56.329 0.019 0.000 2.023 365 c CB -1.935 40.587 42.510 0.020 0.000 2.784 365 c HN 1.169 nan 8.230 nan 0.000 0.900 366 P HA 0.343 nan 4.420 nan 0.000 0.271 366 P C -0.725 176.658 177.300 0.139 0.000 1.220 366 P CA 0.488 63.640 63.100 0.088 0.000 0.768 366 P CB 0.808 32.450 31.700 -0.097 0.000 0.848 367 K N 2.419 122.934 120.400 0.191 0.000 2.507 367 K HA 0.581 4.888 4.320 -0.021 0.000 0.252 367 K C -0.789 175.701 176.600 -0.183 0.000 0.943 367 K CA -0.835 55.437 56.287 -0.025 0.000 0.808 367 K CB 1.616 34.017 32.500 -0.165 0.000 1.142 367 K HN 0.456 nan 8.250 nan 0.000 0.426 368 A N 3.852 126.505 122.820 -0.279 0.000 2.488 368 A HA 0.293 4.600 4.320 -0.021 0.000 0.249 368 A C -1.342 175.841 177.584 -0.668 0.000 1.083 368 A CA 0.234 51.924 52.037 -0.578 0.000 0.768 368 A CB -0.160 18.647 19.000 -0.322 0.000 1.017 368 A HN 0.648 nan 8.150 nan 0.000 0.496 369 Y N 0.924 121.016 120.300 -0.347 0.000 2.338 369 Y HA 0.356 4.896 4.550 -0.018 0.000 0.333 369 Y C -0.366 175.453 175.900 -0.135 0.000 0.968 369 Y CA -0.401 57.587 58.100 -0.185 0.000 1.123 369 Y CB 1.393 39.750 38.460 -0.173 0.000 1.165 369 Y HN 0.693 nan 8.280 nan 0.000 0.452 370 Y N 2.321 122.599 120.300 -0.038 0.000 2.359 370 Y HA 0.291 4.826 4.550 -0.025 0.000 0.330 370 Y C 0.410 176.310 175.900 0.001 0.000 1.143 370 Y CA -0.035 58.034 58.100 -0.051 0.000 1.318 370 Y CB 1.080 39.512 38.460 -0.045 0.000 1.234 370 Y HN 0.513 nan 8.280 nan 0.000 0.522 371 S N 8.078 123.439 115.700 -0.565 0.000 2.423 371 S HA 0.337 4.794 4.470 -0.021 0.000 0.317 371 S C -1.930 172.386 174.600 -0.473 0.000 1.065 371 S CA -1.671 56.331 58.200 -0.330 0.000 1.111 371 S CB 0.747 63.871 63.200 -0.126 0.000 0.968 371 S HN 0.606 nan 8.310 nan 0.000 0.474 372 P HA -0.103 nan 4.420 nan 0.000 0.216 372 P C 1.481 178.775 177.300 -0.009 0.000 1.150 372 P CA 0.696 63.805 63.100 0.015 0.000 0.837 372 P CB 0.094 31.859 31.700 0.108 0.000 0.786 373 V N -0.050 119.860 119.914 -0.007 0.000 2.307 373 V HA -0.148 3.960 4.120 -0.021 0.000 0.245 373 V C 2.534 178.657 176.094 0.048 0.000 1.045 373 V CA 2.537 64.846 62.300 0.016 0.000 1.024 373 V CB -1.866 29.954 31.823 -0.005 0.000 0.651 373 V HN 0.173 nan 8.190 nan 0.000 0.449 374 G N -1.401 107.465 108.800 0.110 0.000 2.650 374 G HA2 -0.119 3.828 3.960 -0.021 0.000 0.214 374 G HA3 -0.119 3.828 3.960 -0.021 0.000 0.214 374 G C 0.785 175.683 174.900 -0.004 0.000 1.136 374 G CA 0.210 45.447 45.100 0.230 0.000 0.789 374 G HN 0.547 nan 8.290 nan 0.000 0.536 375 K N -0.474 119.837 120.400 -0.147 0.000 3.148 375 K HA -0.215 4.092 4.320 -0.021 0.000 0.267 375 K C -0.108 176.394 176.600 -0.163 0.000 0.996 375 K CA 1.260 57.479 56.287 -0.113 0.000 0.737 375 K CB -1.419 31.124 32.500 0.071 0.000 1.308 375 K HN 0.770 nan 8.250 nan 0.000 0.470 376 K N -1.502 118.569 120.400 -0.549 0.000 2.607 376 K HA 0.309 4.617 4.320 -0.021 0.000 0.287 376 K C -1.428 174.934 176.600 -0.397 0.000 0.996 376 K CA -1.096 55.025 56.287 -0.277 0.000 0.876 376 K CB 0.904 33.270 32.500 -0.222 0.000 1.496 376 K HN 0.036 nan 8.250 nan 0.000 0.415 377 N N 0.523 119.148 118.700 -0.124 0.000 2.514 377 N HA 0.353 5.080 4.740 -0.021 0.000 0.277 377 N C -0.633 174.647 175.510 -0.383 0.000 1.126 377 N CA -0.561 52.364 53.050 -0.210 0.000 0.978 377 N CB 0.570 38.952 38.487 -0.176 0.000 1.106 377 N HN 0.481 nan 8.380 nan 0.000 0.461 378 I N -1.056 119.229 120.570 -0.474 0.000 2.846 378 I HA 0.570 4.727 4.170 -0.021 0.000 0.307 378 I C -1.398 174.360 176.117 -0.599 0.000 1.053 378 I CA -0.985 60.079 61.300 -0.394 0.000 1.050 378 I CB 0.985 38.872 38.000 -0.187 0.000 1.239 378 I HN 0.351 nan 8.210 nan 0.000 0.439 379 Y N 3.377 123.645 120.300 -0.053 0.000 2.462 379 Y HA 0.636 5.175 4.550 -0.017 0.000 0.346 379 Y C 0.131 176.005 175.900 -0.043 0.000 0.976 379 Y CA -0.889 57.199 58.100 -0.020 0.000 1.044 379 Y CB 2.079 40.508 38.460 -0.051 0.000 1.230 379 Y HN 0.457 nan 8.280 nan 0.000 0.455 380 L N 2.522 123.793 121.223 0.079 0.000 2.872 380 L HA 0.187 4.514 4.340 -0.021 0.000 0.245 380 L C 0.362 177.320 176.870 0.146 0.000 1.211 380 L CA -0.156 54.637 54.840 -0.077 0.000 1.013 380 L CB -0.191 41.585 42.059 -0.471 0.000 1.326 380 L HN 0.620 nan 8.230 nan 0.000 0.525 381 N N 0.529 119.327 118.700 0.163 0.000 3.259 381 N HA 0.036 4.764 4.740 -0.021 0.000 0.308 381 N C -0.319 175.291 175.510 0.167 0.000 1.334 381 N CA -0.058 53.078 53.050 0.145 0.000 1.202 381 N CB 0.109 38.647 38.487 0.085 0.000 1.485 381 N HN 0.210 nan 8.380 nan 0.000 0.549 382 S N -1.879 113.973 115.700 0.254 0.000 2.627 382 S HA 0.955 5.412 4.470 -0.021 0.000 0.283 382 S C -0.180 174.505 174.600 0.142 0.000 1.127 382 S CA -0.708 57.632 58.200 0.233 0.000 0.863 382 S CB 2.169 65.517 63.200 0.247 0.000 1.121 382 S HN 0.511 nan 8.310 nan 0.000 0.479 383 G N -0.210 108.595 108.800 0.009 0.000 2.623 383 G HA2 0.654 4.602 3.960 -0.021 0.000 0.290 383 G HA3 0.654 4.602 3.960 -0.021 0.000 0.290 383 G C -1.871 172.528 174.900 -0.834 0.000 1.437 383 G CA -0.573 44.384 45.100 -0.237 0.000 0.798 383 G HN 1.484 nan 8.290 nan 0.000 0.488 384 L N -2.491 118.239 121.223 -0.823 0.000 2.465 384 L HA 0.983 5.310 4.340 -0.021 0.000 0.257 384 L C -0.567 176.027 176.870 -0.460 0.000 0.988 384 L CA -0.806 53.486 54.840 -0.914 0.000 0.827 384 L CB 1.914 43.615 42.059 -0.598 0.000 1.397 384 L HN 0.470 nan 8.230 nan 0.000 0.410 385 T N 0.703 115.043 114.554 -0.356 0.000 2.881 385 T HA 0.594 4.931 4.350 -0.021 0.000 0.290 385 T C -0.866 173.889 174.700 0.092 0.000 1.000 385 T CA -0.494 61.586 62.100 -0.033 0.000 0.978 385 T CB 1.609 70.463 68.868 -0.024 0.000 0.997 385 T HN 0.792 nan 8.240 nan 0.000 0.443 386 S N 1.220 117.048 115.700 0.213 0.000 2.475 386 S HA 0.464 4.922 4.470 -0.021 0.000 0.298 386 S C 1.137 175.859 174.600 0.203 0.000 1.119 386 S CA -0.565 57.750 58.200 0.192 0.000 1.085 386 S CB 0.728 63.968 63.200 0.066 0.000 1.028 386 S HN 0.848 nan 8.310 nan 0.000 0.489 387 T N 1.284 115.999 114.554 0.268 0.000 3.206 387 T HA 0.330 4.667 4.350 -0.021 0.000 0.253 387 T C 0.211 174.947 174.700 0.059 0.000 1.042 387 T CA -0.228 62.033 62.100 0.269 0.000 0.931 387 T CB -0.250 68.866 68.868 0.413 0.000 1.029 387 T HN 0.467 nan 8.240 nan 0.000 0.564 388 K N 1.190 121.426 120.400 -0.274 0.000 2.292 388 K HA 0.550 4.858 4.320 -0.021 0.000 0.257 388 K C -1.618 174.785 176.600 -0.330 0.000 0.940 388 K CA -0.730 55.221 56.287 -0.559 0.000 0.811 388 K CB 1.016 32.712 32.500 -1.340 0.000 1.120 388 K HN 0.115 nan 8.250 nan 0.000 0.428 389 N N 2.566 121.138 118.700 -0.213 0.000 2.406 389 N HA 0.216 4.943 4.740 -0.021 0.000 0.283 389 N C -1.657 173.806 175.510 -0.078 0.000 1.074 389 N CA -0.257 52.675 53.050 -0.196 0.000 0.916 389 N CB 0.537 38.977 38.487 -0.078 0.000 1.639 389 N HN 0.601 nan 8.380 nan 0.000 0.485 390 Y N 1.717 121.975 120.300 -0.070 0.000 3.168 390 Y HA -0.192 4.345 4.550 -0.021 0.000 0.207 390 Y C 1.535 177.397 175.900 -0.063 0.000 1.280 390 Y CA 1.549 59.618 58.100 -0.052 0.000 1.235 390 Y CB -1.676 36.768 38.460 -0.027 0.000 1.370 390 Y HN 0.933 nan 8.280 nan 0.000 0.537 391 G N -2.490 106.294 108.800 -0.027 0.000 2.189 391 G HA2 -0.067 3.881 3.960 -0.021 0.000 0.267 391 G HA3 -0.067 3.881 3.960 -0.021 0.000 0.267 391 G C 0.268 175.141 174.900 -0.046 0.000 0.975 391 G CA 0.835 45.903 45.100 -0.053 0.000 0.644 391 G HN 1.162 nan 8.290 nan 0.000 0.537 392 K N -0.323 120.062 120.400 -0.024 0.000 2.400 392 K HA 0.877 5.184 4.320 -0.021 0.000 0.246 392 K C 0.168 176.784 176.600 0.027 0.000 0.995 392 K CA 0.248 56.547 56.287 0.020 0.000 0.840 392 K CB 0.769 33.297 32.500 0.046 0.000 1.293 392 K HN 0.640 nan 8.250 nan 0.000 0.445 393 T N 2.463 117.089 114.554 0.119 0.000 2.870 393 T HA 0.347 4.685 4.350 -0.021 0.000 0.300 393 T C 0.945 175.718 174.700 0.121 0.000 0.989 393 T CA -0.021 62.189 62.100 0.184 0.000 1.139 393 T CB -0.612 68.370 68.868 0.190 0.000 0.920 393 T HN 0.605 nan 8.240 nan 0.000 0.537 394 I N 1.380 122.027 120.570 0.127 0.000 3.004 394 I HA 0.387 4.544 4.170 -0.021 0.000 0.287 394 I C 0.194 176.394 176.117 0.138 0.000 1.144 394 I CA -0.931 60.442 61.300 0.122 0.000 1.353 394 I CB 0.343 38.417 38.000 0.123 0.000 1.417 394 I HN 0.440 nan 8.210 nan 0.000 0.602 395 L N 3.026 124.317 121.223 0.113 0.000 2.483 395 L HA 0.038 4.366 4.340 -0.021 0.000 0.275 395 L C 2.015 178.966 176.870 0.136 0.000 1.220 395 L CA 0.231 55.134 54.840 0.106 0.000 0.833 395 L CB 0.905 43.007 42.059 0.071 0.000 1.102 395 L HN 0.917 nan 8.230 nan 0.000 0.490 396 T N -1.217 113.415 114.554 0.129 0.000 2.788 396 T HA -0.210 4.128 4.350 -0.021 0.000 0.268 396 T C 1.583 176.332 174.700 0.081 0.000 1.044 396 T CA 1.411 63.584 62.100 0.121 0.000 1.139 396 T CB -0.230 68.669 68.868 0.051 0.000 0.867 396 T HN 0.752 nan 8.240 nan 0.000 0.454 397 K N 1.289 121.724 120.400 0.058 0.000 2.209 397 K HA -0.102 4.205 4.320 -0.021 0.000 0.204 397 K C 2.090 178.728 176.600 0.063 0.000 1.048 397 K CA 1.603 57.916 56.287 0.043 0.000 0.940 397 K CB -0.225 32.289 32.500 0.023 0.000 0.729 397 K HN 0.487 nan 8.250 nan 0.000 0.451 398 E N 0.945 121.196 120.200 0.084 0.000 2.051 398 E HA -0.069 4.268 4.350 -0.021 0.000 0.189 398 E C 2.220 178.899 176.600 0.132 0.000 0.979 398 E CA 0.862 57.319 56.400 0.095 0.000 0.803 398 E CB -0.128 29.630 29.700 0.097 0.000 0.761 398 E HN 0.477 nan 8.360 nan 0.000 0.451 399 A N 1.869 124.796 122.820 0.178 0.000 1.908 399 A HA -0.255 4.052 4.320 -0.021 0.000 0.218 399 A C 1.650 179.369 177.584 0.225 0.000 1.181 399 A CA 1.999 54.189 52.037 0.255 0.000 0.627 399 A CB -0.547 18.678 19.000 0.374 0.000 0.818 399 A HN 0.105 nan 8.150 nan 0.000 0.445 400 D N 0.112 120.604 120.400 0.152 0.000 2.123 400 D HA -0.138 4.489 4.640 -0.021 0.000 0.196 400 D C 1.887 178.263 176.300 0.126 0.000 0.992 400 D CA 1.186 55.259 54.000 0.122 0.000 0.833 400 D CB -0.382 40.458 40.800 0.066 0.000 0.954 400 D HN 0.489 nan 8.370 nan 0.000 0.455 401 L N 0.103 121.389 121.223 0.106 0.000 2.093 401 L HA -0.108 4.220 4.340 -0.021 0.000 0.208 401 L C 2.471 179.424 176.870 0.138 0.000 1.085 401 L CA 0.403 55.299 54.840 0.092 0.000 0.755 401 L CB -0.367 41.728 42.059 0.060 0.000 0.904 401 L HN -0.047 nan 8.230 nan 0.000 0.435 402 V N -0.264 119.741 119.914 0.151 0.000 2.255 402 V HA -0.305 3.802 4.120 -0.021 0.000 0.247 402 V C 2.584 178.813 176.094 0.226 0.000 1.051 402 V CA 2.528 64.933 62.300 0.174 0.000 1.018 402 V CB -0.917 31.008 31.823 0.170 0.000 0.641 402 V HN 0.471 nan 8.190 nan 0.000 0.445 403 T N -0.460 114.216 114.554 0.203 0.000 2.746 403 T HA -0.199 4.138 4.350 -0.021 0.000 0.267 403 T C 1.932 176.732 174.700 0.166 0.000 1.039 403 T CA 2.017 64.192 62.100 0.126 0.000 1.142 403 T CB -0.466 68.477 68.868 0.124 0.000 0.866 403 T HN 0.578 nan 8.240 nan 0.000 0.444 404 T N 0.691 115.373 114.554 0.214 0.000 2.684 404 T HA -0.179 4.159 4.350 -0.021 0.000 0.267 404 T C 1.767 176.646 174.700 0.298 0.000 1.036 404 T CA 1.826 64.096 62.100 0.284 0.000 1.148 404 T CB -0.491 68.450 68.868 0.121 0.000 0.863 404 T HN 0.610 nan 8.240 nan 0.000 0.436 405 H N 1.069 120.221 119.070 0.137 0.000 2.321 405 H HA -0.063 4.480 4.556 -0.022 0.000 0.300 405 H C 2.320 177.768 175.328 0.201 0.000 1.087 405 H CA 1.593 57.717 56.048 0.128 0.000 1.319 405 H CB 0.101 29.931 29.762 0.113 0.000 1.379 405 H HN 0.156 nan 8.280 nan 0.000 0.501 406 E N 0.604 121.035 120.200 0.385 0.000 2.047 406 E HA -0.129 4.209 4.350 -0.021 0.000 0.191 406 E C 2.570 179.374 176.600 0.339 0.000 0.987 406 E CA 0.940 57.573 56.400 0.389 0.000 0.799 406 E CB -0.403 29.536 29.700 0.398 0.000 0.752 406 E HN 0.544 nan 8.360 nan 0.000 0.449 407 L N 0.351 121.750 121.223 0.293 0.000 2.131 407 L HA -0.074 4.253 4.340 -0.021 0.000 0.210 407 L C 2.441 179.579 176.870 0.446 0.000 1.092 407 L CA 1.087 56.116 54.840 0.315 0.000 0.759 407 L CB -0.810 41.312 42.059 0.105 0.000 0.903 407 L HN 0.186 nan 8.230 nan 0.000 0.435 408 G N -0.914 108.148 108.800 0.436 0.000 2.446 408 G HA2 -0.272 3.676 3.960 -0.021 0.000 0.217 408 G HA3 -0.272 3.676 3.960 -0.021 0.000 0.217 408 G C 1.392 176.408 174.900 0.193 0.000 1.168 408 G CA 0.576 45.903 45.100 0.379 0.000 0.771 408 G HN 0.344 nan 8.290 nan 0.000 0.551 409 H N 0.642 119.804 119.070 0.154 0.000 2.321 409 H HA -0.038 4.506 4.556 -0.019 0.000 0.300 409 H C 2.647 178.061 175.328 0.143 0.000 1.087 409 H CA 1.444 57.543 56.048 0.086 0.000 1.319 409 H CB -0.508 29.273 29.762 0.033 0.000 1.379 409 H HN 0.434 nan 8.280 nan 0.000 0.501 410 N N -0.072 118.830 118.700 0.337 0.000 2.149 410 N HA -0.156 4.572 4.740 -0.021 0.000 0.188 410 N C 1.104 176.747 175.510 0.223 0.000 1.019 410 N CA 0.733 53.945 53.050 0.270 0.000 0.857 410 N CB -0.148 38.514 38.487 0.290 0.000 0.997 410 N HN 0.103 nan 8.380 nan 0.000 0.426 411 F N -0.344 119.659 119.950 0.087 0.000 2.811 411 F HA 0.190 4.704 4.527 -0.021 0.000 0.301 411 F C 1.781 177.546 175.800 -0.059 0.000 1.151 411 F CA 0.471 58.479 58.000 0.014 0.000 1.412 411 F CB 0.264 39.264 39.000 0.000 0.000 1.113 411 F HN 0.084 nan 8.300 nan 0.000 0.579 412 G N -0.362 108.516 108.800 0.130 0.000 2.179 412 G HA2 -0.090 3.858 3.960 -0.021 0.000 0.220 412 G HA3 -0.090 3.858 3.960 -0.021 0.000 0.220 412 G C 0.330 175.260 174.900 0.050 0.000 0.990 412 G CA -0.244 44.889 45.100 0.055 0.000 0.646 412 G HN 0.575 nan 8.290 nan 0.000 0.517 413 A N 0.111 122.967 122.820 0.060 0.000 2.340 413 A HA 0.718 5.025 4.320 -0.021 0.000 0.268 413 A C 0.439 178.051 177.584 0.048 0.000 1.100 413 A CA 0.183 52.245 52.037 0.042 0.000 0.803 413 A CB 0.520 19.554 19.000 0.057 0.000 1.043 413 A HN 0.460 nan 8.150 nan 0.000 0.488 414 E N -0.104 120.129 120.200 0.054 0.000 2.284 414 E HA 0.292 4.629 4.350 -0.021 0.000 0.255 414 E C -0.722 175.928 176.600 0.083 0.000 1.052 414 E CA -0.687 55.744 56.400 0.053 0.000 0.904 414 E CB 0.588 30.316 29.700 0.047 0.000 1.217 414 E HN 0.827 nan 8.360 nan 0.000 0.438 415 H N 0.550 119.692 119.070 0.121 0.000 2.790 415 H HA 0.015 4.560 4.556 -0.019 0.000 0.358 415 H C -0.506 174.866 175.328 0.073 0.000 1.103 415 H CA -0.521 55.582 56.048 0.091 0.000 1.426 415 H CB 0.536 30.351 29.762 0.088 0.000 1.424 415 H HN 0.228 nan 8.280 nan 0.000 0.599 416 D N 4.473 125.013 120.400 0.234 0.000 2.425 416 D HA 0.051 4.679 4.640 -0.021 0.000 0.247 416 D C -2.060 174.330 176.300 0.149 0.000 1.147 416 D CA -0.981 53.144 54.000 0.207 0.000 0.879 416 D CB 1.007 41.994 40.800 0.312 0.000 1.179 416 D HN 0.386 nan 8.370 nan 0.000 0.456 417 P HA 0.234 nan 4.420 nan 0.000 0.287 417 P C 0.107 177.492 177.300 0.142 0.000 1.270 417 P CA -0.517 62.644 63.100 0.102 0.000 0.844 417 P CB 1.411 33.161 31.700 0.084 0.000 1.068 418 D N 1.913 122.392 120.400 0.132 0.000 2.218 418 D HA -0.086 4.542 4.640 -0.021 0.000 0.204 418 D C 2.082 178.446 176.300 0.106 0.000 0.976 418 D CA 1.483 55.575 54.000 0.155 0.000 0.853 418 D CB -0.670 40.210 40.800 0.133 0.000 0.939 418 D HN 0.624 nan 8.370 nan 0.000 0.481 419 G N -0.212 108.638 108.800 0.083 0.000 2.625 419 G HA2 -0.053 3.894 3.960 -0.021 0.000 0.214 419 G HA3 -0.053 3.894 3.960 -0.021 0.000 0.214 419 G C 0.606 175.544 174.900 0.063 0.000 1.132 419 G CA 0.120 45.259 45.100 0.064 0.000 0.782 419 G HN 0.237 nan 8.290 nan 0.000 0.538 420 L N 0.657 121.927 121.223 0.079 0.000 2.408 420 L HA 0.409 4.736 4.340 -0.021 0.000 0.257 420 L C 1.588 178.510 176.870 0.087 0.000 1.053 420 L CA -0.730 54.154 54.840 0.074 0.000 0.922 420 L CB 1.504 43.606 42.059 0.072 0.000 1.261 420 L HN 0.062 nan 8.230 nan 0.000 0.458 421 A N 1.556 124.418 122.820 0.071 0.000 1.940 421 A HA -0.256 4.051 4.320 -0.021 0.000 0.221 421 A C 2.124 179.761 177.584 0.088 0.000 1.190 421 A CA 2.260 54.338 52.037 0.069 0.000 0.647 421 A CB -0.275 18.753 19.000 0.046 0.000 0.821 421 A HN 0.830 nan 8.150 nan 0.000 0.457 422 E N -0.867 119.383 120.200 0.084 0.000 2.171 422 E HA -0.227 4.110 4.350 -0.021 0.000 0.197 422 E C 1.385 178.076 176.600 0.151 0.000 0.997 422 E CA 1.637 58.094 56.400 0.096 0.000 0.810 422 E CB -0.232 29.502 29.700 0.057 0.000 0.738 422 E HN 0.678 nan 8.360 nan 0.000 0.467 423 c N -0.390 118.298 118.600 0.146 0.000 2.791 423 c HA 0.504 5.061 4.570 -0.021 0.000 0.270 423 c C 0.934 175.219 174.090 0.325 0.000 1.257 423 c CA 0.055 56.496 56.329 0.186 0.000 1.699 423 c CB -0.032 42.546 42.510 0.113 0.000 1.904 423 c HN 0.370 nan 8.230 nan 0.000 0.603 424 A N 1.127 124.093 122.820 0.243 0.000 3.370 424 A HA 0.564 4.871 4.320 -0.021 0.000 0.295 424 A C -2.901 174.697 177.584 0.024 0.000 1.030 424 A CA -0.614 51.519 52.037 0.159 0.000 0.883 424 A CB 0.011 19.153 19.000 0.237 0.000 1.191 424 A HN 0.206 nan 8.150 nan 0.000 0.507 425 P HA 0.164 nan 4.420 nan 0.000 0.272 425 P C -0.064 177.148 177.300 -0.146 0.000 1.240 425 P CA -0.315 62.745 63.100 -0.068 0.000 0.791 425 P CB 0.616 32.261 31.700 -0.091 0.000 0.978 426 N N 1.197 119.828 118.700 -0.115 0.000 2.354 426 N HA 0.007 4.735 4.740 -0.021 0.000 0.246 426 N C 1.313 176.714 175.510 -0.181 0.000 1.285 426 N CA -0.170 52.799 53.050 -0.134 0.000 0.925 426 N CB 0.147 38.585 38.487 -0.082 0.000 1.174 426 N HN 0.384 nan 8.380 nan 0.000 0.478 427 E N 0.642 120.719 120.200 -0.205 0.000 2.160 427 E HA -0.193 4.144 4.350 -0.021 0.000 0.195 427 E C 0.790 177.319 176.600 -0.119 0.000 0.991 427 E CA 1.295 57.545 56.400 -0.249 0.000 0.810 427 E CB -0.415 29.130 29.700 -0.259 0.000 0.742 427 E HN 0.691 nan 8.360 nan 0.000 0.466 428 D N -0.195 120.159 120.400 -0.076 0.000 2.371 428 D HA -0.117 4.511 4.640 -0.021 0.000 0.221 428 D C 1.045 177.320 176.300 -0.041 0.000 0.986 428 D CA 0.466 54.442 54.000 -0.039 0.000 0.899 428 D CB -0.153 40.629 40.800 -0.030 0.000 0.902 428 D HN 0.134 nan 8.370 nan 0.000 0.530 429 Q N -0.353 119.407 119.800 -0.066 0.000 2.172 429 Q HA 0.324 4.651 4.340 -0.021 0.000 0.217 429 Q C 0.784 176.729 176.000 -0.091 0.000 0.832 429 Q CA 0.076 55.842 55.803 -0.062 0.000 1.010 429 Q CB 1.233 29.937 28.738 -0.056 0.000 1.133 429 Q HN 0.413 nan 8.270 nan 0.000 0.489 430 G N -0.246 108.499 108.800 -0.093 0.000 2.179 430 G HA2 -0.146 3.801 3.960 -0.021 0.000 0.220 430 G HA3 -0.146 3.801 3.960 -0.021 0.000 0.220 430 G C 0.538 175.330 174.900 -0.179 0.000 0.990 430 G CA -0.267 44.771 45.100 -0.103 0.000 0.646 430 G HN 0.800 nan 8.290 nan 0.000 0.517 431 G N -0.259 108.378 108.800 -0.271 0.000 2.642 431 G HA2 0.084 4.031 3.960 -0.021 0.000 0.231 431 G HA3 0.084 4.031 3.960 -0.021 0.000 0.231 431 G C -0.077 174.556 174.900 -0.444 0.000 1.338 431 G CA 0.206 45.058 45.100 -0.414 0.000 0.883 431 G HN 0.914 nan 8.290 nan 0.000 0.570 432 K N -0.397 119.735 120.400 -0.445 0.000 2.126 432 K HA 0.504 4.811 4.320 -0.021 0.000 0.257 432 K C -0.028 176.379 176.600 -0.323 0.000 1.007 432 K CA -0.247 55.795 56.287 -0.409 0.000 0.928 432 K CB 0.502 32.670 32.500 -0.554 0.000 1.013 432 K HN 0.431 nan 8.250 nan 0.000 0.473 433 Y N -0.344 119.943 120.300 -0.020 0.000 2.334 433 Y HA -0.012 4.526 4.550 -0.021 0.000 0.325 433 Y C 1.881 177.798 175.900 0.027 0.000 1.308 433 Y CA -0.144 57.957 58.100 0.001 0.000 1.389 433 Y CB 0.440 38.920 38.460 0.034 0.000 1.328 433 Y HN 0.318 nan 8.280 nan 0.000 0.532 434 V N 1.503 121.484 119.914 0.112 0.000 2.453 434 V HA -0.291 3.816 4.120 -0.021 0.000 0.252 434 V C 1.520 177.752 176.094 0.231 0.000 1.068 434 V CA 1.927 64.246 62.300 0.031 0.000 1.070 434 V CB -0.327 31.342 31.823 -0.256 0.000 0.664 434 V HN 0.709 nan 8.190 nan 0.000 0.461 435 M N -1.185 118.550 119.600 0.225 0.000 2.568 435 M HA 0.152 4.620 4.480 -0.021 0.000 0.226 435 M C 0.368 176.866 176.300 0.329 0.000 1.148 435 M CA -0.471 54.984 55.300 0.257 0.000 1.007 435 M CB -1.268 31.422 32.600 0.150 0.000 1.651 435 M HN 0.396 nan 8.290 nan 0.000 0.488 436 Y N 3.985 124.387 120.300 0.170 0.000 2.597 436 Y HA 0.054 4.593 4.550 -0.019 0.000 0.336 436 Y C -1.206 174.645 175.900 -0.081 0.000 1.216 436 Y CA -1.081 57.060 58.100 0.068 0.000 1.463 436 Y CB 0.561 39.042 38.460 0.035 0.000 1.303 436 Y HN 0.084 nan 8.280 nan 0.000 0.576 437 P HA -0.102 nan 4.420 nan 0.000 0.223 437 P C -0.151 176.902 177.300 -0.412 0.000 1.151 437 P CA 1.428 64.047 63.100 -0.802 0.000 0.787 437 P CB 0.302 31.634 31.700 -0.614 0.000 0.788 438 I N 0.634 121.077 120.570 -0.213 0.000 2.304 438 I HA 0.259 4.416 4.170 -0.021 0.000 0.291 438 I C 0.544 176.714 176.117 0.088 0.000 1.018 438 I CA -1.192 60.125 61.300 0.029 0.000 1.260 438 I CB 1.177 39.278 38.000 0.168 0.000 1.390 438 I HN -0.133 nan 8.210 nan 0.000 0.475 439 A N 7.225 130.039 122.820 -0.010 0.000 2.563 439 A HA 0.173 4.480 4.320 -0.021 0.000 0.256 439 A C 0.489 178.094 177.584 0.035 0.000 1.056 439 A CA -0.210 51.809 52.037 -0.030 0.000 0.775 439 A CB -0.398 18.580 19.000 -0.036 0.000 0.973 439 A HN 0.672 nan 8.150 nan 0.000 0.516 440 V N 2.367 122.306 119.914 0.041 0.000 2.872 440 V HA 0.283 4.390 4.120 -0.021 0.000 0.307 440 V C 1.203 177.326 176.094 0.048 0.000 1.072 440 V CA 0.494 62.822 62.300 0.046 0.000 1.148 440 V CB 0.652 32.498 31.823 0.039 0.000 0.954 440 V HN 1.270 nan 8.190 nan 0.000 0.490 441 S N 1.628 117.365 115.700 0.061 0.000 2.446 441 S HA 0.300 4.757 4.470 -0.021 0.000 0.225 441 S C 1.669 176.291 174.600 0.036 0.000 1.016 441 S CA 0.754 58.986 58.200 0.053 0.000 0.943 441 S CB 0.043 63.276 63.200 0.056 0.000 0.786 441 S HN 2.605 nan 8.310 nan 0.000 0.508 442 G N 1.169 109.990 108.800 0.034 0.000 2.176 442 G HA2 -0.218 3.730 3.960 -0.021 0.000 0.232 442 G HA3 -0.218 3.730 3.960 -0.021 0.000 0.232 442 G C 0.355 175.232 174.900 -0.039 0.000 0.986 442 G CA 0.346 45.449 45.100 0.005 0.000 0.643 442 G HN 0.487 nan 8.290 nan 0.000 0.522 443 D N 0.374 120.726 120.400 -0.080 0.000 2.269 443 D HA 0.087 4.714 4.640 -0.021 0.000 0.208 443 D C 0.996 177.024 176.300 -0.454 0.000 0.963 443 D CA 0.860 54.701 54.000 -0.265 0.000 0.864 443 D CB -0.015 40.573 40.800 -0.355 0.000 0.936 443 D HN 0.673 nan 8.370 nan 0.000 0.505 444 H N 0.251 119.281 119.070 -0.068 0.000 2.499 444 H HA 0.115 4.659 4.556 -0.021 0.000 0.340 444 H C 1.289 176.558 175.328 -0.098 0.000 1.148 444 H CA -0.283 55.711 56.048 -0.090 0.000 1.215 444 H CB 1.694 31.385 29.762 -0.120 0.000 1.529 444 H HN 0.096 nan 8.280 nan 0.000 0.510 445 E N 1.683 121.886 120.200 0.005 0.000 2.130 445 E HA -0.237 4.100 4.350 -0.021 0.000 0.196 445 E C 0.305 176.865 176.600 -0.066 0.000 0.998 445 E CA 1.370 57.749 56.400 -0.034 0.000 0.806 445 E CB 0.031 29.711 29.700 -0.033 0.000 0.738 445 E HN 0.421 nan 8.360 nan 0.000 0.459 446 N N 1.111 119.721 118.700 -0.149 0.000 2.457 446 N HA -0.051 4.677 4.740 -0.021 0.000 0.180 446 N C 1.207 176.609 175.510 -0.179 0.000 1.050 446 N CA 0.799 53.666 53.050 -0.304 0.000 0.906 446 N CB -0.418 37.556 38.487 -0.855 0.000 0.968 446 N HN 0.401 nan 8.380 nan 0.000 0.445 447 N N 0.439 119.080 118.700 -0.098 0.000 2.094 447 N HA -0.177 4.550 4.740 -0.021 0.000 0.191 447 N C 1.207 176.693 175.510 -0.041 0.000 1.023 447 N CA 1.321 54.345 53.050 -0.044 0.000 0.857 447 N CB -0.014 38.474 38.487 0.001 0.000 1.013 447 N HN 0.246 nan 8.380 nan 0.000 0.426 448 K N -0.071 120.302 120.400 -0.045 0.000 2.469 448 K HA 0.250 4.557 4.320 -0.021 0.000 0.201 448 K C 0.067 176.606 176.600 -0.101 0.000 1.028 448 K CA 0.078 56.326 56.287 -0.066 0.000 1.170 448 K CB -0.193 32.285 32.500 -0.035 0.000 0.874 448 K HN 0.057 nan 8.250 nan 0.000 0.507 449 M N 0.332 119.895 119.600 -0.061 0.000 2.644 449 M HA 0.538 5.006 4.480 -0.021 0.000 0.304 449 M C -0.908 175.366 176.300 -0.042 0.000 1.215 449 M CA -1.537 53.752 55.300 -0.018 0.000 0.871 449 M CB 1.546 34.237 32.600 0.152 0.000 1.740 449 M HN 0.102 nan 8.290 nan 0.000 0.464 450 F N 0.704 120.651 119.950 -0.005 0.000 2.384 450 F HA 0.331 4.845 4.527 -0.022 0.000 0.338 450 F C 1.321 176.923 175.800 -0.329 0.000 1.103 450 F CA 0.001 57.962 58.000 -0.064 0.000 1.157 450 F CB 1.021 39.991 39.000 -0.051 0.000 1.167 450 F HN 0.606 nan 8.300 nan 0.000 0.529 451 S N 2.064 117.567 115.700 -0.328 0.000 2.608 451 S HA 0.072 4.529 4.470 -0.021 0.000 0.261 451 S C 0.905 175.316 174.600 -0.315 0.000 1.314 451 S CA -0.741 56.948 58.200 -0.851 0.000 0.992 451 S CB 0.850 63.796 63.200 -0.423 0.000 0.935 451 S HN 0.645 nan 8.310 nan 0.000 0.564 452 Q N -0.095 119.538 119.800 -0.278 0.000 2.226 452 Q HA -0.066 4.262 4.340 -0.021 0.000 0.204 452 Q C 2.386 178.371 176.000 -0.026 0.000 0.975 452 Q CA 1.170 56.910 55.803 -0.106 0.000 0.866 452 Q CB -1.077 27.612 28.738 -0.080 0.000 0.915 452 Q HN 0.827 nan 8.270 nan 0.000 0.440 453 c N -0.035 118.555 118.600 -0.016 0.000 2.453 453 c HA -0.066 4.491 4.570 -0.021 0.000 0.277 453 c C 2.971 177.101 174.090 0.067 0.000 1.262 453 c CA 0.874 57.224 56.329 0.036 0.000 1.718 453 c CB -0.903 41.641 42.510 0.056 0.000 2.031 453 c HN 0.471 nan 8.230 nan 0.000 0.480 454 S N 0.501 116.261 115.700 0.099 0.000 2.368 454 S HA -0.169 4.288 4.470 -0.021 0.000 0.225 454 S C 1.858 176.542 174.600 0.140 0.000 1.030 454 S CA 1.322 59.613 58.200 0.152 0.000 0.999 454 S CB -0.256 63.153 63.200 0.349 0.000 0.844 454 S HN 0.628 nan 8.310 nan 0.000 0.459 455 K N 0.802 121.311 120.400 0.182 0.000 2.063 455 K HA -0.190 4.117 4.320 -0.021 0.000 0.208 455 K C 2.434 179.181 176.600 0.245 0.000 1.048 455 K CA 1.509 57.980 56.287 0.307 0.000 0.928 455 K CB -0.206 32.388 32.500 0.156 0.000 0.713 455 K HN 0.175 nan 8.250 nan 0.000 0.442 456 Q N 1.031 120.908 119.800 0.130 0.000 2.050 456 Q HA -0.104 4.223 4.340 -0.021 0.000 0.202 456 Q C 1.923 177.980 176.000 0.095 0.000 0.980 456 Q CA 2.091 57.963 55.803 0.116 0.000 0.840 456 Q CB -0.153 28.623 28.738 0.064 0.000 0.898 456 Q HN 0.142 nan 8.270 nan 0.000 0.424 457 S N 0.001 115.732 115.700 0.052 0.000 2.348 457 S HA -0.082 4.376 4.470 -0.021 0.000 0.221 457 S C 1.926 176.495 174.600 -0.052 0.000 1.033 457 S CA 1.374 59.577 58.200 0.005 0.000 1.010 457 S CB -0.375 62.835 63.200 0.017 0.000 0.891 457 S HN 0.422 nan 8.310 nan 0.000 0.442 458 I N 0.376 120.896 120.570 -0.083 0.000 2.226 458 I HA -0.211 3.947 4.170 -0.021 0.000 0.245 458 I C 2.334 178.268 176.117 -0.306 0.000 1.100 458 I CA 1.415 62.559 61.300 -0.260 0.000 1.374 458 I CB -0.434 37.205 38.000 -0.602 0.000 1.057 458 I HN 0.274 nan 8.210 nan 0.000 0.413 459 Y N 2.258 122.404 120.300 -0.258 0.000 2.114 459 Y HA -0.325 4.213 4.550 -0.021 0.000 0.282 459 Y C 2.424 178.099 175.900 -0.375 0.000 1.165 459 Y CA 1.717 59.636 58.100 -0.302 0.000 1.148 459 Y CB -0.372 37.994 38.460 -0.157 0.000 0.972 459 Y HN -0.002 nan 8.280 nan 0.000 0.504 460 K N -0.864 119.268 120.400 -0.447 0.000 2.057 460 K HA -0.144 4.163 4.320 -0.021 0.000 0.207 460 K C 2.056 178.416 176.600 -0.399 0.000 1.049 460 K CA 1.932 57.944 56.287 -0.458 0.000 0.931 460 K CB -0.340 32.030 32.500 -0.216 0.000 0.714 460 K HN 0.310 nan 8.250 nan 0.000 0.440 461 T N 1.575 115.944 114.554 -0.308 0.000 2.701 461 T HA -0.061 4.276 4.350 -0.021 0.000 0.263 461 T C 1.905 176.389 174.700 -0.361 0.000 1.040 461 T CA 1.090 63.029 62.100 -0.267 0.000 1.147 461 T CB -0.173 68.587 68.868 -0.180 0.000 0.865 461 T HN 0.117 nan 8.240 nan 0.000 0.426 462 I N 1.065 121.380 120.570 -0.426 0.000 2.163 462 I HA -0.202 3.955 4.170 -0.021 0.000 0.243 462 I C 2.763 178.590 176.117 -0.482 0.000 1.085 462 I CA 1.507 62.503 61.300 -0.506 0.000 1.347 462 I CB -0.478 37.271 38.000 -0.418 0.000 1.044 462 I HN 0.371 nan 8.210 nan 0.000 0.408 463 E N 0.696 120.551 120.200 -0.574 0.000 2.070 463 E HA -0.301 4.036 4.350 -0.021 0.000 0.197 463 E C 2.286 178.687 176.600 -0.332 0.000 1.004 463 E CA 2.004 58.087 56.400 -0.528 0.000 0.805 463 E CB -0.019 29.131 29.700 -0.917 0.000 0.744 463 E HN 0.391 nan 8.360 nan 0.000 0.451 464 S N -0.266 115.234 115.700 -0.332 0.000 2.377 464 S HA -0.058 4.399 4.470 -0.021 0.000 0.223 464 S C 1.710 176.176 174.600 -0.223 0.000 1.030 464 S CA 0.973 59.031 58.200 -0.236 0.000 0.970 464 S CB 0.012 63.086 63.200 -0.209 0.000 0.830 464 S HN 0.188 nan 8.310 nan 0.000 0.473 465 K N 0.749 120.973 120.400 -0.293 0.000 2.356 465 K HA 0.324 4.631 4.320 -0.021 0.000 0.195 465 K C 2.212 178.562 176.600 -0.415 0.000 1.037 465 K CA 0.615 56.731 56.287 -0.285 0.000 1.014 465 K CB -0.109 32.255 32.500 -0.228 0.000 0.815 465 K HN 0.405 nan 8.250 nan 0.000 0.507 466 A N 1.744 124.167 122.820 -0.661 0.000 1.933 466 A HA -0.182 4.125 4.320 -0.021 0.000 0.218 466 A C 2.078 179.543 177.584 -0.199 0.000 1.175 466 A CA 1.266 52.825 52.037 -0.797 0.000 0.628 466 A CB -0.221 18.430 19.000 -0.582 0.000 0.814 466 A HN 0.142 nan 8.150 nan 0.000 0.444 467 Q N -0.570 119.153 119.800 -0.128 0.000 2.291 467 Q HA -0.134 4.193 4.340 -0.021 0.000 0.205 467 Q C 1.866 177.851 176.000 -0.025 0.000 0.970 467 Q CA 1.440 57.218 55.803 -0.041 0.000 0.876 467 Q CB -0.199 28.517 28.738 -0.037 0.000 0.935 467 Q HN 0.899 nan 8.270 nan 0.000 0.455 468 E N -0.671 119.501 120.200 -0.047 0.000 2.033 468 E HA -0.119 4.219 4.350 -0.021 0.000 0.189 468 E C 1.473 178.089 176.600 0.027 0.000 0.979 468 E CA 1.553 57.941 56.400 -0.020 0.000 0.802 468 E CB 0.284 29.960 29.700 -0.040 0.000 0.763 468 E HN 0.448 nan 8.360 nan 0.000 0.449 469 c N -0.951 117.706 118.600 0.096 0.000 3.911 469 c HA 0.470 5.028 4.570 -0.021 0.000 0.318 469 c C 0.212 174.454 174.090 0.253 0.000 1.643 469 c CA -0.973 55.438 56.329 0.137 0.000 1.845 469 c CB -0.936 41.630 42.510 0.093 0.000 2.981 469 c HN 0.012 nan 8.230 nan 0.000 0.656 470 F N 3.055 122.996 119.950 -0.015 0.000 2.406 470 F HA 0.570 5.084 4.527 -0.022 0.000 0.327 470 F C 0.803 176.610 175.800 0.012 0.000 1.153 470 F CA 0.240 58.248 58.000 0.013 0.000 1.218 470 F CB 0.411 39.452 39.000 0.067 0.000 1.215 470 F HN 0.336 nan 8.300 nan 0.000 0.570 471 Q N -0.460 119.438 119.800 0.164 0.000 2.587 471 Q HA 0.346 4.673 4.340 -0.021 0.000 0.293 471 Q C -0.900 175.135 176.000 0.059 0.000 1.083 471 Q CA -1.086 54.764 55.803 0.080 0.000 0.792 471 Q CB 2.111 30.867 28.738 0.029 0.000 1.484 471 Q HN 0.436 nan 8.270 nan 0.000 0.446 472 E N 0.719 120.936 120.200 0.029 0.000 2.373 472 E HA 0.061 4.399 4.350 -0.021 0.000 0.267 472 E C -0.493 176.108 176.600 0.001 0.000 1.032 472 E CA -0.195 56.211 56.400 0.010 0.000 0.889 472 E CB 0.821 30.523 29.700 0.003 0.000 0.984 472 E HN 0.331 nan 8.360 nan 0.000 0.425 473 R N 1.597 122.092 120.500 -0.008 0.000 2.522 473 R HA 0.094 4.421 4.340 -0.021 0.000 0.284 473 R C 0.386 176.682 176.300 -0.006 0.000 1.032 473 R CA 0.250 56.345 56.100 -0.008 0.000 1.049 473 R CB 0.420 30.712 30.300 -0.013 0.000 0.956 473 R HN 0.465 nan 8.270 nan 0.000 0.422 474 S N 0.000 115.697 115.700 -0.004 0.000 2.498 474 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 474 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 474 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517