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 1bcr_1_B DATA FIRST_RESID 264 DATA SEQUENCE SYDPCXXTER YSTAYYNRRD VQMALHANVT GAMNYTWATD TINTDAPRSM DATA SEQUENCE LPIYRELIAA GXXXLRIWVF SGDTDAVVPL TATRYSIGAL XXXXXXXXGL DATA SEQUENCE PTTTSWYPWY DQEVGGWSQV YKGLTLVSVR GAGHEVPLHR PRQALVLFQY DATA SEQUENCE FLQGKPMPG 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.699 174.600 0.164 0.000 1.055 264 S CA 0.000 58.263 58.200 0.106 0.000 1.107 264 S CB 0.000 63.246 63.200 0.077 0.000 0.593 265 Y N 1.813 122.138 120.300 0.042 0.000 2.462 265 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 265 Y C -1.459 174.468 175.900 0.044 0.000 0.976 265 Y CA -0.557 57.567 58.100 0.040 0.000 1.044 265 Y CB 1.760 40.261 38.460 0.068 0.000 1.230 265 Y HN 0.622 nan 8.280 nan 0.000 0.455 266 D N 7.200 127.192 120.400 -0.680 0.000 2.736 266 D HA 0.341 4.981 4.640 -0.000 0.000 0.243 266 D C -2.454 173.284 176.300 -0.937 0.000 1.304 266 D CA -2.119 51.544 54.000 -0.562 0.000 0.934 266 D CB 2.741 43.433 40.800 -0.179 0.000 1.382 266 D HN 0.368 nan 8.370 nan 0.000 0.571 267 P HA 0.161 nan 4.420 nan 0.000 0.249 267 P C 0.340 177.476 177.300 -0.273 0.000 1.229 267 P CA -0.012 62.789 63.100 -0.497 0.000 0.788 267 P CB 0.180 31.819 31.700 -0.101 0.000 1.072 272 E N 1.288 121.340 120.200 -0.247 0.000 2.160 272 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 272 E C 2.130 178.727 176.600 -0.006 0.000 0.991 272 E CA 1.085 57.451 56.400 -0.057 0.000 0.810 272 E CB -0.086 29.599 29.700 -0.027 0.000 0.742 272 E HN 0.302 nan 8.360 nan 0.000 0.466 273 R N -0.410 120.011 120.500 -0.132 0.000 2.148 273 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 273 R C 1.742 178.186 176.300 0.239 0.000 1.103 273 R CA 1.069 57.188 56.100 0.032 0.000 0.983 273 R CB -0.225 30.092 30.300 0.029 0.000 0.874 273 R HN 0.276 nan 8.270 nan 0.000 0.451 274 Y N -0.581 119.765 120.300 0.077 0.000 2.269 274 Y HA 0.104 4.654 4.550 -0.000 0.000 0.294 274 Y C 2.353 178.310 175.900 0.096 0.000 1.120 274 Y CA 0.263 58.397 58.100 0.056 0.000 1.159 274 Y CB -0.924 37.534 38.460 -0.003 0.000 1.024 274 Y HN -0.072 nan 8.280 nan 0.000 0.532 275 S N -0.196 115.690 115.700 0.310 0.000 2.365 275 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 275 S C 2.067 176.940 174.600 0.454 0.000 1.039 275 S CA 2.041 60.465 58.200 0.373 0.000 1.033 275 S CB -0.812 62.671 63.200 0.472 0.000 0.887 275 S HN 0.524 nan 8.310 nan 0.000 0.447 276 T N 2.234 117.087 114.554 0.499 0.000 2.788 276 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 276 T C 2.118 177.023 174.700 0.343 0.000 1.044 276 T CA 1.238 63.688 62.100 0.582 0.000 1.139 276 T CB -0.485 68.631 68.868 0.414 0.000 0.867 276 T HN 0.491 nan 8.240 nan 0.000 0.454 277 A N 0.484 123.450 122.820 0.244 0.000 1.840 277 A HA -0.034 4.285 4.320 -0.000 0.000 0.214 277 A C 2.088 179.710 177.584 0.063 0.000 1.198 277 A CA 1.375 53.501 52.037 0.148 0.000 0.608 277 A CB -1.180 17.908 19.000 0.148 0.000 0.839 277 A HN 0.532 nan 8.150 nan 0.000 0.443 278 Y N -0.696 119.533 120.300 -0.117 0.000 2.128 278 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 278 Y C 2.001 177.617 175.900 -0.472 0.000 1.154 278 Y CA 2.212 60.120 58.100 -0.320 0.000 1.149 278 Y CB -0.397 37.799 38.460 -0.441 0.000 0.976 278 Y HN 0.401 nan 8.280 nan 0.000 0.505 279 Y N -0.379 119.743 120.300 -0.295 0.000 2.578 279 Y HA -0.044 4.506 4.550 -0.000 0.000 0.297 279 Y C 1.733 177.309 175.900 -0.539 0.000 1.176 279 Y CA 0.609 58.302 58.100 -0.678 0.000 1.315 279 Y CB -0.347 37.209 38.460 -1.507 0.000 1.031 279 Y HN 0.203 nan 8.280 nan 0.000 0.524 280 N N 0.432 119.036 118.700 -0.159 0.000 2.280 280 N HA 0.041 4.781 4.740 -0.000 0.000 0.192 280 N C -0.146 175.307 175.510 -0.094 0.000 1.109 280 N CA 0.120 53.150 53.050 -0.034 0.000 0.855 280 N CB 0.264 38.820 38.487 0.116 0.000 0.974 280 N HN 0.314 nan 8.380 nan 0.000 0.482 281 R N 0.411 120.790 120.500 -0.203 0.000 2.438 281 R HA 0.186 4.526 4.340 -0.000 0.000 0.287 281 R C 1.220 177.407 176.300 -0.189 0.000 1.077 281 R CA -0.363 55.614 56.100 -0.205 0.000 1.034 281 R CB 1.173 31.290 30.300 -0.305 0.000 0.993 281 R HN -0.161 nan 8.270 nan 0.000 0.459 282 R N 1.333 121.755 120.500 -0.129 0.000 2.120 282 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 282 R C 1.505 177.729 176.300 -0.127 0.000 1.123 282 R CA 1.666 57.702 56.100 -0.107 0.000 0.975 282 R CB -0.846 29.412 30.300 -0.070 0.000 0.866 282 R HN 0.754 nan 8.270 nan 0.000 0.446 283 D N -0.244 120.067 120.400 -0.149 0.000 2.269 283 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 283 D C 1.904 178.088 176.300 -0.193 0.000 1.007 283 D CA 2.315 56.219 54.000 -0.160 0.000 0.855 283 D CB -0.317 40.355 40.800 -0.213 0.000 0.979 283 D HN 0.226 nan 8.370 nan 0.000 0.452 284 V N 1.177 120.910 119.914 -0.301 0.000 2.261 284 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 284 V C 2.657 178.622 176.094 -0.216 0.000 1.047 284 V CA 1.874 63.961 62.300 -0.354 0.000 1.015 284 V CB -0.626 30.759 31.823 -0.731 0.000 0.642 284 V HN 0.296 nan 8.190 nan 0.000 0.446 285 Q N -0.829 118.861 119.800 -0.184 0.000 2.152 285 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 285 Q C 2.199 178.141 176.000 -0.095 0.000 0.985 285 Q CA 2.158 57.893 55.803 -0.114 0.000 0.863 285 Q CB -0.376 28.306 28.738 -0.094 0.000 0.904 285 Q HN 0.601 nan 8.270 nan 0.000 0.422 286 M N 0.458 119.999 119.600 -0.099 0.000 2.086 286 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 286 M C 2.028 178.263 176.300 -0.108 0.000 1.067 286 M CA 1.740 56.998 55.300 -0.070 0.000 1.116 286 M CB -0.111 32.448 32.600 -0.068 0.000 1.348 286 M HN 0.211 nan 8.290 nan 0.000 0.407 287 A N -0.594 122.137 122.820 -0.148 0.000 2.172 287 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 287 A C 1.777 179.130 177.584 -0.385 0.000 1.154 287 A CA 0.982 52.900 52.037 -0.198 0.000 0.701 287 A CB -0.775 18.146 19.000 -0.132 0.000 0.789 287 A HN 0.581 nan 8.150 nan 0.000 0.465 288 L N -2.698 118.327 121.223 -0.331 0.000 2.590 288 L HA 0.175 4.515 4.340 -0.000 0.000 0.227 288 L C 0.229 176.877 176.870 -0.370 0.000 1.099 288 L CA 0.175 54.807 54.840 -0.347 0.000 0.872 288 L CB -0.303 41.692 42.059 -0.106 0.000 1.088 288 L HN 0.686 nan 8.230 nan 0.000 0.479 289 H N -1.807 117.264 119.070 0.002 0.000 2.976 289 H HA -0.085 4.471 4.556 -0.000 0.000 0.273 289 H C 0.135 175.465 175.328 0.004 0.000 1.259 289 H CA 0.087 56.137 56.048 0.002 0.000 1.122 289 H CB -1.590 28.177 29.762 0.008 0.000 1.298 289 H HN 0.436 nan 8.280 nan 0.000 0.379 290 A N 0.683 123.533 122.820 0.050 0.000 2.356 290 A HA 0.591 4.911 4.320 -0.000 0.000 0.323 290 A C 0.878 178.471 177.584 0.016 0.000 1.119 290 A CA -0.038 52.021 52.037 0.037 0.000 0.790 290 A CB 0.960 19.971 19.000 0.018 0.000 1.273 290 A HN 0.480 nan 8.150 nan 0.000 0.452 291 N N 0.205 118.914 118.700 0.015 0.000 2.725 291 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 291 N C 0.824 176.330 175.510 -0.006 0.000 1.031 291 N CA 1.125 54.170 53.050 -0.009 0.000 0.720 291 N CB -1.768 36.700 38.487 -0.031 0.000 0.930 291 N HN 1.231 nan 8.380 nan 0.000 0.543 292 V N -3.148 116.773 119.914 0.013 0.000 2.226 292 V HA -0.319 3.801 4.120 -0.000 0.000 0.254 292 V C 2.727 178.823 176.094 0.003 0.000 1.065 292 V CA 3.072 65.382 62.300 0.017 0.000 1.039 292 V CB -1.942 29.895 31.823 0.023 0.000 0.653 292 V HN 0.655 nan 8.190 nan 0.000 0.450 293 T N -1.174 113.379 114.554 -0.001 0.000 2.777 293 T HA 0.302 4.652 4.350 -0.000 0.000 0.266 293 T C 2.002 176.694 174.700 -0.013 0.000 1.040 293 T CA 3.125 65.222 62.100 -0.006 0.000 1.141 293 T CB -0.599 nan 68.868 nan 0.000 0.868 293 T HN 1.857 nan 8.240 nan 0.000 0.444 294 G N -0.788 107.998 108.800 -0.025 0.000 2.168 294 G HA2 0.182 4.142 3.960 -0.000 0.000 0.197 294 G HA3 0.182 4.142 3.960 -0.000 0.000 0.197 294 G C 0.960 175.834 174.900 -0.043 0.000 0.997 294 G CA 0.627 45.707 45.100 -0.034 0.000 0.658 294 G HN 1.293 nan 8.290 nan 0.000 0.513 295 A N 0.041 122.837 122.820 -0.040 0.000 2.251 295 A HA 0.598 4.918 4.320 -0.000 0.000 0.209 295 A C 1.280 178.832 177.584 -0.053 0.000 1.187 295 A CA 0.598 52.616 52.037 -0.031 0.000 0.823 295 A CB -0.205 18.787 19.000 -0.013 0.000 0.846 295 A HN 0.476 nan 8.150 nan 0.000 0.486 296 M N 1.442 120.966 119.600 -0.127 0.000 2.589 296 M HA 0.125 4.605 4.480 -0.000 0.000 0.340 296 M C 0.766 176.826 176.300 -0.400 0.000 1.308 296 M CA -0.022 55.100 55.300 -0.296 0.000 1.332 296 M CB -0.159 32.241 32.600 -0.333 0.000 1.219 296 M HN 0.479 nan 8.290 nan 0.000 0.467 297 N N 4.403 122.991 118.700 -0.187 0.000 3.085 297 N HA 0.230 4.970 4.740 -0.000 0.000 0.313 297 N C -0.615 174.989 175.510 0.158 0.000 1.277 297 N CA 0.345 53.391 53.050 -0.006 0.000 1.150 297 N CB -0.745 nan 38.487 nan 0.000 1.437 297 N HN 0.679 nan 8.380 nan 0.000 0.558 298 Y N -3.809 116.515 120.300 0.041 0.000 2.952 298 Y HA 0.583 5.133 4.550 -0.000 0.000 0.346 298 Y C -0.004 175.939 175.900 0.073 0.000 1.388 298 Y CA -0.935 57.192 58.100 0.044 0.000 1.097 298 Y CB 0.229 38.706 38.460 0.028 0.000 1.732 298 Y HN 0.082 nan 8.280 nan 0.000 0.431 299 T N -2.159 112.584 114.554 0.315 0.000 2.907 299 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 299 T C -1.082 173.856 174.700 0.395 0.000 1.004 299 T CA -0.352 61.903 62.100 0.259 0.000 1.063 299 T CB 1.357 70.350 68.868 0.208 0.000 0.992 299 T HN 0.821 nan 8.240 nan 0.000 0.483 300 W N 2.672 124.057 121.300 0.142 0.000 2.303 300 W HA 0.526 5.186 4.660 -0.000 0.000 0.318 300 W C -0.335 176.271 176.519 0.144 0.000 1.362 300 W CA -0.259 57.180 57.345 0.157 0.000 1.234 300 W CB -0.057 29.469 29.460 0.109 0.000 1.248 300 W HN 0.994 nan 8.180 nan 0.000 0.546 301 A N 4.584 127.118 122.820 -0.478 0.000 2.380 301 A HA 0.407 4.727 4.320 -0.000 0.000 0.315 301 A C 0.695 177.582 177.584 -1.162 0.000 1.101 301 A CA -0.442 51.258 52.037 -0.562 0.000 0.771 301 A CB 1.535 20.377 19.000 -0.263 0.000 1.287 301 A HN 0.642 nan 8.150 nan 0.000 0.436 302 T N -0.195 113.857 114.554 -0.838 0.000 2.929 302 T HA -0.079 4.271 4.350 -0.000 0.000 0.271 302 T C 0.783 175.253 174.700 -0.383 0.000 1.085 302 T CA 2.536 64.269 62.100 -0.613 0.000 1.125 302 T CB -0.160 68.572 68.868 -0.228 0.000 0.874 302 T HN 0.804 nan 8.240 nan 0.000 0.494 303 D N -2.127 118.198 120.400 -0.126 0.000 2.315 303 D HA 0.108 4.748 4.640 -0.000 0.000 0.272 303 D C 1.959 178.207 176.300 -0.085 0.000 1.238 303 D CA 0.253 54.196 54.000 -0.096 0.000 1.160 303 D CB -0.070 40.672 40.800 -0.097 0.000 1.780 303 D HN 0.046 nan 8.370 nan 0.000 0.484 304 T N 0.965 115.458 114.554 -0.100 0.000 2.674 304 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 304 T C 2.015 176.672 174.700 -0.073 0.000 1.039 304 T CA 1.076 63.124 62.100 -0.086 0.000 1.150 304 T CB -0.284 68.520 68.868 -0.107 0.000 0.864 304 T HN 0.142 nan 8.240 nan 0.000 0.427 305 I N 1.685 122.206 120.570 -0.083 0.000 2.163 305 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 305 I C 2.751 178.836 176.117 -0.053 0.000 1.085 305 I CA 1.257 62.518 61.300 -0.065 0.000 1.347 305 I CB -0.442 37.517 38.000 -0.069 0.000 1.044 305 I HN 0.365 nan 8.210 nan 0.000 0.408 306 N N 0.767 119.432 118.700 -0.058 0.000 2.137 306 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 306 N C 0.890 176.376 175.510 -0.040 0.000 1.017 306 N CA 1.860 54.882 53.050 -0.048 0.000 0.859 306 N CB -0.000 38.454 38.487 -0.054 0.000 1.002 306 N HN 0.368 nan 8.380 nan 0.000 0.428 307 T N 0.932 115.460 114.554 -0.043 0.000 3.783 307 T HA 0.052 4.402 4.350 -0.000 0.000 0.262 307 T C -0.024 174.658 174.700 -0.031 0.000 1.381 307 T CA -0.849 61.230 62.100 -0.036 0.000 1.155 307 T CB -0.676 68.170 68.868 -0.037 0.000 1.256 307 T HN 0.173 nan 8.240 nan 0.000 0.807 308 D N 1.151 121.549 120.400 -0.004 0.000 2.622 308 D HA 0.158 4.798 4.640 -0.000 0.000 0.227 308 D C -0.104 176.197 176.300 0.000 0.000 1.159 308 D CA -0.095 53.904 54.000 -0.001 0.000 0.865 308 D CB 0.353 41.153 40.800 0.000 0.000 1.207 308 D HN 0.713 nan 8.370 nan 0.000 0.492 309 A N 2.569 125.390 122.820 0.002 0.000 2.458 309 A HA 0.394 4.714 4.320 -0.000 0.000 0.304 309 A C -2.680 174.908 177.584 0.007 0.000 1.026 309 A CA -1.227 50.813 52.037 0.005 0.000 1.021 309 A CB 0.300 19.303 19.000 0.004 0.000 1.479 309 A HN 0.528 nan 8.150 nan 0.000 0.385 310 P HA 0.324 nan 4.420 nan 0.000 0.271 310 P C 0.703 178.011 177.300 0.013 0.000 1.233 310 P CA -0.397 62.711 63.100 0.013 0.000 0.789 310 P CB 0.636 32.347 31.700 0.019 0.000 0.951 311 R N -0.563 119.942 120.500 0.009 0.000 2.161 311 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 311 R C 0.819 177.124 176.300 0.008 0.000 1.055 311 R CA 0.594 56.697 56.100 0.005 0.000 0.996 311 R CB 0.080 30.379 30.300 -0.001 0.000 0.901 311 R HN 0.444 nan 8.270 nan 0.000 0.456 312 S N -0.673 115.036 115.700 0.016 0.000 2.548 312 S HA 0.405 4.875 4.470 -0.000 0.000 0.286 312 S C 0.354 174.986 174.600 0.054 0.000 1.098 312 S CA -0.669 57.544 58.200 0.023 0.000 0.930 312 S CB 1.464 64.672 63.200 0.012 0.000 1.070 312 S HN -0.048 nan 8.310 nan 0.000 0.480 313 M N 3.694 123.346 119.600 0.086 0.000 2.313 313 M HA 0.222 4.702 4.480 -0.000 0.000 0.273 313 M C 1.203 177.672 176.300 0.283 0.000 1.049 313 M CA 0.284 55.696 55.300 0.186 0.000 1.004 313 M CB -0.646 32.135 32.600 0.302 0.000 1.461 313 M HN 0.622 nan 8.290 nan 0.000 0.514 314 L N 0.772 122.073 121.223 0.130 0.000 2.043 314 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 314 L C -0.482 176.479 176.870 0.152 0.000 1.075 314 L CA 1.668 56.569 54.840 0.102 0.000 0.752 314 L CB -2.296 39.757 42.059 -0.011 0.000 0.891 314 L HN 0.172 nan 8.230 nan 0.000 0.432 315 P HA -0.174 nan 4.420 nan 0.000 0.215 315 P C 1.863 179.217 177.300 0.090 0.000 1.153 315 P CA 1.549 64.697 63.100 0.080 0.000 0.853 315 P CB -0.001 31.730 31.700 0.052 0.000 0.788 316 I N -2.613 118.018 120.570 0.101 0.000 2.226 316 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 316 I C 2.326 178.465 176.117 0.037 0.000 1.100 316 I CA 1.538 62.866 61.300 0.047 0.000 1.374 316 I CB -0.738 37.267 38.000 0.008 0.000 1.057 316 I HN -0.093 nan 8.210 nan 0.000 0.413 317 Y N 1.250 121.560 120.300 0.017 0.000 2.128 317 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 317 Y C 2.798 178.711 175.900 0.022 0.000 1.154 317 Y CA 1.519 59.632 58.100 0.021 0.000 1.149 317 Y CB -0.377 38.088 38.460 0.008 0.000 0.976 317 Y HN 0.016 nan 8.280 nan 0.000 0.505 318 R N -0.132 120.475 120.500 0.178 0.000 2.091 318 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 318 R C 2.182 178.525 176.300 0.072 0.000 1.136 318 R CA 1.736 57.899 56.100 0.105 0.000 0.959 318 R CB -0.444 29.902 30.300 0.076 0.000 0.856 318 R HN 0.470 nan 8.270 nan 0.000 0.437 319 E N 1.045 121.279 120.200 0.056 0.000 2.031 319 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 319 E C 2.077 178.694 176.600 0.028 0.000 0.994 319 E CA 1.038 57.459 56.400 0.035 0.000 0.800 319 E CB 0.026 29.740 29.700 0.023 0.000 0.752 319 E HN 0.271 nan 8.360 nan 0.000 0.447 320 L N 0.571 121.802 121.223 0.014 0.000 2.141 320 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 320 L C 2.567 179.460 176.870 0.039 0.000 1.094 320 L CA 0.601 55.446 54.840 0.008 0.000 0.763 320 L CB -0.366 41.671 42.059 -0.036 0.000 0.908 320 L HN 0.210 nan 8.230 nan 0.000 0.437 321 I N 0.443 121.050 120.570 0.063 0.000 2.252 321 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 321 I C 2.762 178.920 176.117 0.068 0.000 1.102 321 I CA 1.162 62.513 61.300 0.085 0.000 1.385 321 I CB -0.246 37.817 38.000 0.105 0.000 1.064 321 I HN 0.205 nan 8.210 nan 0.000 0.414 322 A N 0.382 123.236 122.820 0.057 0.000 2.070 322 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 322 A C 2.348 179.956 177.584 0.039 0.000 1.159 322 A CA 1.560 53.625 52.037 0.047 0.000 0.656 322 A CB -0.579 18.445 19.000 0.040 0.000 0.800 322 A HN 0.450 nan 8.150 nan 0.000 0.453 323 A N -1.384 121.458 122.820 0.037 0.000 2.167 323 A HA 0.454 4.774 4.320 -0.000 0.000 0.214 323 A C 1.505 179.109 177.584 0.033 0.000 1.151 323 A CA 1.322 53.377 52.037 0.030 0.000 0.735 323 A CB -0.969 18.045 19.000 0.023 0.000 0.802 323 A HN 2.089 nan 8.150 nan 0.000 0.467 329 R N 1.943 122.510 120.500 0.111 0.000 2.265 329 R HA 0.710 5.050 4.340 -0.000 0.000 0.314 329 R C -1.259 175.240 176.300 0.333 0.000 1.053 329 R CA -0.118 56.097 56.100 0.193 0.000 0.931 329 R CB 0.665 31.003 30.300 0.064 0.000 1.024 329 R HN 0.507 nan 8.270 nan 0.000 0.457 330 I N 5.032 125.868 120.570 0.444 0.000 2.418 330 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 330 I C -1.144 175.400 176.117 0.713 0.000 1.008 330 I CA -0.673 60.913 61.300 0.478 0.000 1.104 330 I CB 1.417 39.596 38.000 0.298 0.000 1.264 330 I HN 0.550 nan 8.210 nan 0.000 0.438 331 W N 5.533 126.975 121.300 0.238 0.000 2.839 331 W HA 0.649 5.309 4.660 -0.000 0.000 0.334 331 W C -1.015 175.582 176.519 0.129 0.000 1.064 331 W CA -0.877 56.574 57.345 0.177 0.000 1.236 331 W CB 1.740 31.275 29.460 0.125 0.000 1.405 331 W HN -0.038 nan 8.180 nan 0.000 0.478 332 V N 5.149 125.260 119.914 0.328 0.000 2.604 332 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 332 V C -0.517 175.736 176.094 0.264 0.000 1.043 332 V CA -0.916 61.516 62.300 0.219 0.000 0.888 332 V CB 1.302 33.209 31.823 0.139 0.000 0.995 332 V HN 0.307 nan 8.190 nan 0.000 0.429 333 F N 1.649 121.641 119.950 0.070 0.000 2.650 333 F HA 0.925 5.452 4.527 0.000 0.000 0.320 333 F C -0.472 175.359 175.800 0.051 0.000 1.091 333 F CA -1.039 56.997 58.000 0.060 0.000 0.962 333 F CB 2.130 41.167 39.000 0.062 0.000 1.363 333 F HN 0.384 nan 8.300 nan 0.000 0.482 334 S N 0.079 115.941 115.700 0.271 0.000 2.566 334 S HA 0.606 5.076 4.470 -0.000 0.000 0.273 334 S C -0.701 174.040 174.600 0.235 0.000 1.157 334 S CA -0.297 57.988 58.200 0.141 0.000 0.938 334 S CB 1.165 64.430 63.200 0.108 0.000 1.087 334 S HN 1.370 nan 8.310 nan 0.000 0.474 335 G N 2.281 111.185 108.800 0.174 0.000 2.360 335 G HA2 0.317 4.277 3.960 -0.000 0.000 0.279 335 G HA3 0.317 4.277 3.960 -0.000 0.000 0.279 335 G C 0.573 175.540 174.900 0.112 0.000 1.189 335 G CA -0.320 44.875 45.100 0.159 0.000 0.941 335 G HN 0.815 nan 8.290 nan 0.000 0.445 336 D N 0.758 121.229 120.400 0.118 0.000 2.363 336 D HA -0.104 4.536 4.640 -0.000 0.000 0.226 336 D C 1.619 177.944 176.300 0.042 0.000 1.020 336 D CA 0.781 54.836 54.000 0.092 0.000 0.892 336 D CB 0.047 40.926 40.800 0.131 0.000 0.900 336 D HN 0.361 nan 8.370 nan 0.000 0.531 337 T N -3.634 110.930 114.554 0.016 0.000 3.182 337 T HA 0.142 4.492 4.350 -0.000 0.000 0.277 337 T C -0.063 174.622 174.700 -0.025 0.000 1.013 337 T CA -0.739 61.346 62.100 -0.024 0.000 0.900 337 T CB -0.080 68.748 68.868 -0.068 0.000 1.098 337 T HN -0.065 nan 8.240 nan 0.000 0.543 338 D N 1.020 121.432 120.400 0.021 0.000 2.264 338 D HA 0.605 5.245 4.640 -0.000 0.000 0.250 338 D C 0.861 177.189 176.300 0.046 0.000 1.113 338 D CA -0.355 53.681 54.000 0.060 0.000 0.871 338 D CB 1.416 42.301 40.800 0.142 0.000 1.167 338 D HN 0.180 nan 8.370 nan 0.000 0.447 339 A N 2.976 125.814 122.820 0.030 0.000 2.343 339 A HA 0.169 4.489 4.320 -0.000 0.000 0.223 339 A C 1.696 179.290 177.584 0.017 0.000 1.214 339 A CA -0.054 51.992 52.037 0.016 0.000 0.900 339 A CB 0.179 19.178 19.000 -0.002 0.000 0.942 339 A HN 0.468 nan 8.150 nan 0.000 0.507 340 V N -0.632 119.297 119.914 0.024 0.000 2.407 340 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 340 V C 0.845 176.971 176.094 0.053 0.000 1.041 340 V CA 1.616 63.914 62.300 -0.004 0.000 1.040 340 V CB 0.177 31.917 31.823 -0.138 0.000 0.671 340 V HN 0.226 nan 8.190 nan 0.000 0.455 341 V N 2.001 121.993 119.914 0.130 0.000 2.502 341 V HA 0.304 4.424 4.120 -0.000 0.000 0.261 341 V C -2.578 173.561 176.094 0.075 0.000 0.996 341 V CA -1.452 60.910 62.300 0.102 0.000 1.095 341 V CB 0.519 32.415 31.823 0.121 0.000 1.325 341 V HN 0.362 nan 8.190 nan 0.000 0.574 342 P HA 0.006 nan 4.420 nan 0.000 0.267 342 P C 1.150 178.468 177.300 0.031 0.000 1.201 342 P CA -0.078 63.048 63.100 0.043 0.000 0.775 342 P CB 1.109 32.827 31.700 0.030 0.000 0.854 343 L N 2.884 124.125 121.223 0.031 0.000 2.051 343 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 343 L C 1.905 178.769 176.870 -0.010 0.000 1.076 343 L CA 2.539 57.398 54.840 0.032 0.000 0.758 343 L CB -1.682 40.411 42.059 0.057 0.000 0.890 343 L HN 0.378 nan 8.230 nan 0.000 0.433 344 T N -0.083 114.446 114.554 -0.041 0.000 2.833 344 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 344 T C 1.955 176.640 174.700 -0.025 0.000 1.054 344 T CA 1.207 63.241 62.100 -0.109 0.000 1.135 344 T CB -0.634 68.180 68.868 -0.091 0.000 0.869 344 T HN 0.583 nan 8.240 nan 0.000 0.466 345 A N 1.609 124.463 122.820 0.056 0.000 1.883 345 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 345 A C 2.577 180.201 177.584 0.066 0.000 1.186 345 A CA 2.112 54.209 52.037 0.101 0.000 0.624 345 A CB -1.313 17.723 19.000 0.060 0.000 0.822 345 A HN 0.467 nan 8.150 nan 0.000 0.444 346 T N -0.356 114.211 114.554 0.022 0.000 2.746 346 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 346 T C 2.040 176.739 174.700 -0.002 0.000 1.039 346 T CA 1.463 63.565 62.100 0.003 0.000 1.142 346 T CB -0.241 68.631 68.868 0.007 0.000 0.866 346 T HN 0.514 nan 8.240 nan 0.000 0.444 347 R N -0.091 120.389 120.500 -0.034 0.000 2.083 347 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 347 R C 2.311 178.569 176.300 -0.069 0.000 1.137 347 R CA 1.547 57.595 56.100 -0.086 0.000 0.951 347 R CB -0.512 29.639 30.300 -0.249 0.000 0.851 347 R HN 0.408 nan 8.270 nan 0.000 0.434 348 Y N 0.904 121.177 120.300 -0.046 0.000 2.181 348 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 348 Y C 2.757 178.614 175.900 -0.071 0.000 1.146 348 Y CA 1.188 59.255 58.100 -0.054 0.000 1.164 348 Y CB -0.501 37.928 38.460 -0.052 0.000 0.982 348 Y HN 0.001 nan 8.280 nan 0.000 0.515 349 S N 0.029 115.782 115.700 0.088 0.000 2.351 349 S HA -0.180 4.290 4.470 -0.000 0.000 0.220 349 S C 1.966 176.501 174.600 -0.108 0.000 1.035 349 S CA 1.508 59.690 58.200 -0.029 0.000 1.031 349 S CB -0.539 62.621 63.200 -0.066 0.000 0.928 349 S HN 0.212 nan 8.310 nan 0.000 0.433 350 I N 2.217 122.706 120.570 -0.134 0.000 2.248 350 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 350 I C 2.622 178.615 176.117 -0.206 0.000 1.107 350 I CA 1.078 62.242 61.300 -0.227 0.000 1.373 350 I CB -1.933 35.938 38.000 -0.216 0.000 1.055 350 I HN 0.357 nan 8.210 nan 0.000 0.418 351 G N 0.299 109.051 108.800 -0.080 0.000 2.469 351 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 351 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 351 G C 1.730 176.613 174.900 -0.029 0.000 1.136 351 G CA 0.953 46.042 45.100 -0.018 0.000 0.759 351 G HN 0.531 nan 8.290 nan 0.000 0.562 352 A N -0.224 122.574 122.820 -0.037 0.000 2.172 352 A HA 0.381 4.701 4.320 -0.000 0.000 0.216 352 A C 1.448 178.996 177.584 -0.060 0.000 1.154 352 A CA 0.161 52.176 52.037 -0.038 0.000 0.701 352 A CB -0.167 18.809 19.000 -0.039 0.000 0.789 352 A HN 0.362 nan 8.150 nan 0.000 0.465 363 L N 1.057 122.279 121.223 -0.002 0.000 2.464 363 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 363 L C -1.799 175.199 176.870 0.214 0.000 1.199 363 L CA -1.819 53.068 54.840 0.079 0.000 0.818 363 L CB 0.277 42.363 42.059 0.045 0.000 1.102 363 L HN -0.081 nan 8.230 nan 0.000 0.473 364 P HA 0.222 nan 4.420 nan 0.000 0.281 364 P C -0.900 176.536 177.300 0.226 0.000 1.249 364 P CA -0.449 62.760 63.100 0.181 0.000 0.810 364 P CB 0.844 32.613 31.700 0.114 0.000 1.008 365 T N 1.028 115.652 114.554 0.116 0.000 2.795 365 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 365 T C 0.995 175.698 174.700 0.006 0.000 0.980 365 T CA 0.027 62.121 62.100 -0.010 0.000 1.012 365 T CB 0.860 69.686 68.868 -0.071 0.000 0.936 365 T HN 0.271 nan 8.240 nan 0.000 0.457 366 T N 1.898 116.443 114.554 -0.014 0.000 3.038 366 T HA 0.159 4.509 4.350 -0.000 0.000 0.244 366 T C 0.450 175.147 174.700 -0.006 0.000 1.016 366 T CA 0.458 62.563 62.100 0.008 0.000 1.098 366 T CB 0.470 69.356 68.868 0.029 0.000 0.954 366 T HN 0.563 nan 8.240 nan 0.000 0.469 367 T N 1.680 116.222 114.554 -0.021 0.000 3.066 367 T HA 0.406 4.756 4.350 -0.000 0.000 0.318 367 T C -0.429 174.309 174.700 0.064 0.000 0.979 367 T CA -0.417 61.695 62.100 0.020 0.000 1.025 367 T CB 1.726 70.608 68.868 0.023 0.000 1.002 367 T HN 0.021 nan 8.240 nan 0.000 0.453 368 S N 2.576 118.326 115.700 0.083 0.000 2.569 368 S HA 0.087 4.557 4.470 -0.000 0.000 0.274 368 S C 0.223 174.998 174.600 0.292 0.000 1.353 368 S CA -0.491 57.792 58.200 0.139 0.000 1.023 368 S CB 0.252 63.528 63.200 0.128 0.000 0.876 368 S HN 0.661 nan 8.310 nan 0.000 0.540 369 W N 5.799 127.131 121.300 0.053 0.000 2.561 369 W HA -0.003 4.657 4.660 -0.000 0.000 0.343 369 W C -0.897 175.754 176.519 0.219 0.000 1.190 369 W CA 0.472 57.859 57.345 0.070 0.000 1.232 369 W CB -0.486 28.981 29.460 0.012 0.000 1.195 369 W HN 0.649 nan 8.180 nan 0.000 0.571 370 Y N 5.169 125.433 120.300 -0.059 0.000 2.571 370 Y HA 0.634 5.184 4.550 0.000 0.000 0.341 370 Y C -2.761 173.093 175.900 -0.077 0.000 1.076 370 Y CA -3.474 54.657 58.100 0.050 0.000 1.029 370 Y CB 1.013 39.496 38.460 0.039 0.000 1.308 370 Y HN 0.071 nan 8.280 nan 0.000 0.461 371 P HA 0.130 nan 4.420 nan 0.000 0.285 371 P C -1.041 176.067 177.300 -0.319 0.000 1.259 371 P CA 0.058 62.785 63.100 -0.621 0.000 0.794 371 P CB 0.682 32.036 31.700 -0.575 0.000 0.940 372 W N 4.246 125.141 121.300 -0.676 0.000 2.520 372 W HA 0.495 5.155 4.660 -0.000 0.000 0.323 372 W C -2.008 174.186 176.519 -0.542 0.000 1.062 372 W CA -1.029 56.097 57.345 -0.365 0.000 1.215 372 W CB 0.118 29.377 29.460 -0.334 0.000 1.340 372 W HN 0.294 nan 8.180 nan 0.000 0.516 373 Y N 2.117 122.415 120.300 -0.003 0.000 2.487 373 Y HA 0.220 4.770 4.550 0.000 0.000 0.337 373 Y C 0.495 176.430 175.900 0.059 0.000 1.076 373 Y CA -0.375 57.648 58.100 -0.127 0.000 1.115 373 Y CB 1.980 40.399 38.460 -0.069 0.000 1.235 373 Y HN 0.551 nan 8.280 nan 0.000 0.468 374 D N -0.899 119.570 120.400 0.116 0.000 2.712 374 D HA 0.038 4.678 4.640 -0.000 0.000 0.300 374 D C 0.775 177.136 176.300 0.101 0.000 1.521 374 D CA 0.178 54.275 54.000 0.163 0.000 0.790 374 D CB 0.398 41.308 40.800 0.183 0.000 1.155 374 D HN 0.305 nan 8.370 nan 0.000 0.456 375 Q N -0.094 119.741 119.800 0.058 0.000 2.340 375 Q HA -0.183 4.157 4.340 -0.000 0.000 0.215 375 Q C 0.692 176.761 176.000 0.116 0.000 0.998 375 Q CA 1.535 57.376 55.803 0.064 0.000 0.921 375 Q CB -0.466 28.303 28.738 0.051 0.000 0.926 375 Q HN 0.597 nan 8.270 nan 0.000 0.426 376 E N -0.684 119.541 120.200 0.042 0.000 2.349 376 E HA 0.277 4.627 4.350 -0.000 0.000 0.262 376 E C -0.378 176.070 176.600 -0.252 0.000 1.088 376 E CA -0.308 56.055 56.400 -0.062 0.000 0.899 376 E CB 1.300 30.935 29.700 -0.109 0.000 1.044 376 E HN 0.099 nan 8.360 nan 0.000 0.420 377 V N 1.819 121.416 119.914 -0.529 0.000 2.488 377 V HA 0.089 4.209 4.120 -0.000 0.000 0.277 377 V C 1.276 176.731 176.094 -1.065 0.000 1.046 377 V CA 0.649 62.296 62.300 -1.088 0.000 0.986 377 V CB 1.161 32.364 31.823 -1.034 0.000 0.989 377 V HN 0.913 nan 8.190 nan 0.000 0.475 378 G N 3.150 111.004 108.800 -1.577 0.000 2.494 378 G HA2 0.494 4.454 3.960 -0.000 0.000 0.216 378 G HA3 0.494 4.454 3.960 -0.000 0.000 0.216 378 G C 0.573 174.555 174.900 -1.530 0.000 1.140 378 G CA 0.772 44.850 45.100 -1.704 0.000 0.801 378 G HN 1.175 nan 8.290 nan 0.000 0.536 379 G N -2.129 105.425 108.800 -2.078 0.000 2.360 379 G HA2 0.337 4.297 3.960 -0.000 0.000 0.276 379 G HA3 0.337 4.297 3.960 -0.000 0.000 0.276 379 G C -1.664 172.364 174.900 -1.453 0.000 1.256 379 G CA -0.842 43.569 45.100 -1.148 0.000 0.890 379 G HN 0.056 nan 8.290 nan 0.000 0.486 380 W N -0.311 120.769 121.300 -0.367 0.000 2.850 380 W HA 0.805 5.465 4.660 -0.000 0.000 0.349 380 W C -0.002 176.109 176.519 -0.679 0.000 1.133 380 W CA -0.336 56.614 57.345 -0.658 0.000 1.117 380 W CB 2.069 30.919 29.460 -1.017 0.000 1.442 380 W HN 0.782 nan 8.180 nan 0.000 0.575 381 S N 0.564 115.701 115.700 -0.939 0.000 2.550 381 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 381 S C -1.689 172.449 174.600 -0.769 0.000 1.145 381 S CA -0.499 57.208 58.200 -0.823 0.000 0.852 381 S CB 2.103 64.873 63.200 -0.717 0.000 1.119 381 S HN 0.444 nan 8.310 nan 0.000 0.465 382 Q N 2.688 122.255 119.800 -0.388 0.000 2.271 382 Q HA 0.638 4.978 4.340 -0.000 0.000 0.268 382 Q C -2.023 173.854 176.000 -0.204 0.000 1.021 382 Q CA -0.646 55.042 55.803 -0.191 0.000 0.802 382 Q CB 1.884 30.588 28.738 -0.057 0.000 1.282 382 Q HN 0.533 nan 8.270 nan 0.000 0.431 383 V N 5.459 125.286 119.914 -0.145 0.000 2.333 383 V HA 0.354 4.474 4.120 -0.000 0.000 0.274 383 V C -0.767 175.251 176.094 -0.128 0.000 1.028 383 V CA -0.331 61.910 62.300 -0.098 0.000 0.851 383 V CB -0.002 31.813 31.823 -0.013 0.000 1.000 383 V HN 0.699 nan 8.190 nan 0.000 0.456 384 Y N 2.407 122.722 120.300 0.025 0.000 2.408 384 Y HA 0.373 4.923 4.550 0.000 0.000 0.324 384 Y C 0.801 176.731 175.900 0.051 0.000 1.302 384 Y CA -0.916 57.212 58.100 0.047 0.000 1.384 384 Y CB 0.744 39.234 38.460 0.049 0.000 1.367 384 Y HN 0.411 nan 8.280 nan 0.000 0.525 385 K N 0.928 121.477 120.400 0.248 0.000 2.262 385 K HA 0.349 4.669 4.320 -0.000 0.000 0.288 385 K C 0.451 177.147 176.600 0.160 0.000 1.090 385 K CA 0.817 57.201 56.287 0.162 0.000 0.918 385 K CB -0.671 31.902 32.500 0.122 0.000 1.139 385 K HN 0.970 nan 8.250 nan 0.000 0.462 386 G N 3.306 112.200 108.800 0.158 0.000 2.184 386 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 386 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 386 G C -0.453 174.558 174.900 0.185 0.000 0.995 386 G CA 0.039 45.232 45.100 0.155 0.000 0.651 386 G HN 0.599 nan 8.290 nan 0.000 0.511 387 L N 0.138 121.482 121.223 0.202 0.000 2.643 387 L HA 0.697 5.037 4.340 -0.000 0.000 0.256 387 L C -1.256 175.716 176.870 0.170 0.000 0.931 387 L CA -0.490 54.469 54.840 0.199 0.000 0.895 387 L CB 1.942 44.091 42.059 0.149 0.000 1.430 387 L HN 0.048 nan 8.230 nan 0.000 0.419 388 T N 4.388 118.923 114.554 -0.032 0.000 2.797 388 T HA 0.634 4.984 4.350 -0.000 0.000 0.279 388 T C -1.139 173.424 174.700 -0.228 0.000 0.991 388 T CA -0.286 61.619 62.100 -0.325 0.000 0.979 388 T CB 1.473 69.621 68.868 -1.202 0.000 0.943 388 T HN 0.435 nan 8.240 nan 0.000 0.444 389 L N 5.057 126.219 121.223 -0.102 0.000 2.341 389 L HA 0.848 5.188 4.340 -0.000 0.000 0.278 389 L C -1.370 175.432 176.870 -0.114 0.000 1.005 389 L CA -0.522 54.327 54.840 0.014 0.000 0.818 389 L CB 1.552 43.754 42.059 0.238 0.000 1.259 389 L HN 0.439 nan 8.230 nan 0.000 0.418 390 V N 3.387 123.291 119.914 -0.017 0.000 2.760 390 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 390 V C -0.400 175.783 176.094 0.149 0.000 1.077 390 V CA -0.376 61.894 62.300 -0.050 0.000 0.910 390 V CB 2.106 33.873 31.823 -0.094 0.000 1.008 390 V HN 0.921 nan 8.190 nan 0.000 0.424 391 S N 3.123 118.936 115.700 0.189 0.000 2.578 391 S HA 0.824 5.294 4.470 -0.000 0.000 0.301 391 S C -0.841 173.988 174.600 0.382 0.000 1.091 391 S CA -0.756 57.627 58.200 0.304 0.000 1.032 391 S CB 1.971 65.382 63.200 0.353 0.000 1.064 391 S HN 0.486 nan 8.310 nan 0.000 0.508 392 V N 2.888 122.998 119.914 0.326 0.000 2.313 392 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 392 V C 0.567 176.756 176.094 0.159 0.000 1.017 392 V CA -0.770 61.698 62.300 0.279 0.000 0.823 392 V CB 0.694 32.682 31.823 0.276 0.000 1.010 392 V HN 0.983 nan 8.190 nan 0.000 0.443 393 R N 3.508 124.030 120.500 0.036 0.000 2.486 393 R HA 0.278 4.618 4.340 -0.000 0.000 0.303 393 R C 1.384 177.700 176.300 0.026 0.000 0.958 393 R CA 1.463 57.583 56.100 0.033 0.000 1.077 393 R CB -0.120 30.096 30.300 -0.139 0.000 0.921 393 R HN 1.132 nan 8.270 nan 0.000 0.406 394 G N 2.047 110.878 108.800 0.052 0.000 2.179 394 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 394 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 394 G C 0.050 174.947 174.900 -0.005 0.000 0.977 394 G CA 0.133 45.239 45.100 0.010 0.000 0.641 394 G HN 0.905 nan 8.290 nan 0.000 0.533 395 A N 0.209 123.056 122.820 0.045 0.000 2.316 395 A HA 0.825 5.145 4.320 -0.000 0.000 0.284 395 A C 1.090 178.679 177.584 0.009 0.000 1.115 395 A CA 0.848 52.923 52.037 0.064 0.000 0.812 395 A CB 0.789 19.881 19.000 0.154 0.000 1.064 395 A HN 1.622 nan 8.150 nan 0.000 0.489 396 G N -0.862 107.886 108.800 -0.086 0.000 2.535 396 G HA2 0.326 4.286 3.960 -0.000 0.000 0.282 396 G HA3 0.326 4.286 3.960 -0.000 0.000 0.282 396 G C 0.693 175.693 174.900 0.168 0.000 1.350 396 G CA 0.278 45.317 45.100 -0.101 0.000 1.039 396 G HN 0.993 nan 8.290 nan 0.000 0.509 397 H N -0.760 118.365 119.070 0.092 0.000 2.390 397 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 397 H C 0.854 176.269 175.328 0.144 0.000 1.106 397 H CA 1.869 57.977 56.048 0.100 0.000 1.297 397 H CB 0.202 30.010 29.762 0.076 0.000 1.375 397 H HN 0.457 nan 8.280 nan 0.000 0.509 398 E N 0.107 120.492 120.200 0.309 0.000 2.136 398 E HA 0.090 4.440 4.350 -0.000 0.000 0.246 398 E C 0.963 177.703 176.600 0.234 0.000 1.017 398 E CA -0.249 56.281 56.400 0.217 0.000 0.883 398 E CB 1.184 31.005 29.700 0.201 0.000 1.199 398 E HN 0.200 nan 8.360 nan 0.000 0.447 399 V N 3.495 123.543 119.914 0.224 0.000 2.317 399 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 399 V C -0.974 175.212 176.094 0.153 0.000 1.065 399 V CA 1.769 64.209 62.300 0.233 0.000 1.049 399 V CB -0.999 31.018 31.823 0.324 0.000 0.651 399 V HN 0.520 nan 8.190 nan 0.000 0.450 400 P HA -0.004 nan 4.420 nan 0.000 0.236 400 P C 1.590 178.912 177.300 0.037 0.000 1.177 400 P CA 0.595 63.727 63.100 0.052 0.000 0.773 400 P CB 0.140 31.849 31.700 0.015 0.000 0.878 401 L N -0.974 120.260 121.223 0.019 0.000 2.071 401 L HA -0.009 4.331 4.340 -0.000 0.000 0.201 401 L C 2.245 179.053 176.870 -0.104 0.000 1.076 401 L CA 2.021 56.823 54.840 -0.064 0.000 0.755 401 L CB -1.339 40.634 42.059 -0.143 0.000 0.915 401 L HN -0.003 nan 8.230 nan 0.000 0.445 402 H N 0.198 119.326 119.070 0.097 0.000 2.395 402 H HA 0.202 4.758 4.556 -0.000 0.000 0.299 402 H C 0.383 175.730 175.328 0.031 0.000 1.070 402 H CA 0.840 56.904 56.048 0.026 0.000 1.356 402 H CB 0.319 30.061 29.762 -0.033 0.000 1.401 402 H HN 0.215 nan 8.280 nan 0.000 0.524 403 R N 0.513 121.104 120.500 0.152 0.000 2.674 403 R HA 0.173 4.513 4.340 -0.000 0.000 0.270 403 R C -2.147 174.209 176.300 0.093 0.000 1.492 403 R CA -1.583 54.583 56.100 0.110 0.000 1.624 403 R CB 0.926 31.294 30.300 0.114 0.000 1.307 403 R HN 0.205 nan 8.270 nan 0.000 0.683 404 P HA -0.260 nan 4.420 nan 0.000 0.216 404 P C 1.321 178.662 177.300 0.068 0.000 1.167 404 P CA 1.417 64.553 63.100 0.061 0.000 0.914 404 P CB 0.225 31.958 31.700 0.055 0.000 0.793 405 R N -0.266 120.278 120.500 0.075 0.000 2.081 405 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 405 R C 2.307 178.675 176.300 0.114 0.000 1.131 405 R CA 1.663 57.814 56.100 0.086 0.000 0.960 405 R CB -0.508 29.838 30.300 0.077 0.000 0.856 405 R HN 0.088 nan 8.270 nan 0.000 0.436 406 Q N 0.152 120.031 119.800 0.130 0.000 2.079 406 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 406 Q C 2.083 178.165 176.000 0.138 0.000 0.974 406 Q CA 1.804 57.734 55.803 0.211 0.000 0.840 406 Q CB -0.258 28.633 28.738 0.255 0.000 0.898 406 Q HN 0.469 nan 8.270 nan 0.000 0.430 407 A N 0.449 123.314 122.820 0.075 0.000 1.917 407 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 407 A C 2.013 179.606 177.584 0.015 0.000 1.182 407 A CA 1.554 53.583 52.037 -0.013 0.000 0.633 407 A CB -0.786 18.210 19.000 -0.006 0.000 0.819 407 A HN 0.379 nan 8.150 nan 0.000 0.448 408 L N -0.240 121.029 121.223 0.076 0.000 2.093 408 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 408 L C 2.375 179.343 176.870 0.162 0.000 1.085 408 L CA 1.635 56.559 54.840 0.141 0.000 0.755 408 L CB -0.349 41.787 42.059 0.129 0.000 0.904 408 L HN 0.164 nan 8.230 nan 0.000 0.435 409 V N -0.703 119.289 119.914 0.131 0.000 2.358 409 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 409 V C 2.443 178.628 176.094 0.152 0.000 1.047 409 V CA 1.564 63.961 62.300 0.161 0.000 1.035 409 V CB -0.692 31.210 31.823 0.132 0.000 0.658 409 V HN 0.487 nan 8.190 nan 0.000 0.452 410 L N -0.141 121.072 121.223 -0.017 0.000 2.013 410 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 410 L C 2.196 179.128 176.870 0.103 0.000 1.073 410 L CA 2.215 57.017 54.840 -0.063 0.000 0.753 410 L CB -0.986 40.931 42.059 -0.238 0.000 0.890 410 L HN 0.334 nan 8.230 nan 0.000 0.432 411 F N 0.475 120.381 119.950 -0.073 0.000 2.095 411 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 411 F C 2.525 178.327 175.800 0.003 0.000 1.104 411 F CA 2.179 60.159 58.000 -0.033 0.000 1.232 411 F CB -0.654 38.325 39.000 -0.037 0.000 0.987 411 F HN 0.287 nan 8.300 nan 0.000 0.475 412 Q N -1.486 118.271 119.800 -0.071 0.000 2.124 412 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 412 Q C 2.149 177.955 176.000 -0.323 0.000 0.977 412 Q CA 1.973 57.610 55.803 -0.276 0.000 0.850 412 Q CB -0.475 28.156 28.738 -0.179 0.000 0.901 412 Q HN 0.500 nan 8.270 nan 0.000 0.429 413 Y N -0.723 119.488 120.300 -0.149 0.000 2.220 413 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 413 Y C 1.971 177.671 175.900 -0.334 0.000 1.129 413 Y CA 1.096 59.129 58.100 -0.112 0.000 1.161 413 Y CB -0.318 38.193 38.460 0.084 0.000 0.997 413 Y HN 0.151 nan 8.280 nan 0.000 0.522 414 F N 0.249 119.800 119.950 -0.664 0.000 2.095 414 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 414 F C 1.870 177.200 175.800 -0.784 0.000 1.104 414 F CA 1.516 58.689 58.000 -1.378 0.000 1.232 414 F CB -0.798 37.603 39.000 -0.998 0.000 0.987 414 F HN -0.048 nan 8.300 nan 0.000 0.475 415 L N -0.171 120.622 121.223 -0.717 0.000 2.191 415 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 415 L C 2.243 178.755 176.870 -0.596 0.000 1.103 415 L CA 1.502 55.893 54.840 -0.749 0.000 0.769 415 L CB -0.619 41.055 42.059 -0.642 0.000 0.908 415 L HN 0.329 nan 8.230 nan 0.000 0.438 416 Q N -0.890 118.612 119.800 -0.497 0.000 2.398 416 Q HA 0.090 4.430 4.340 -0.000 0.000 0.204 416 Q C 1.391 177.235 176.000 -0.261 0.000 0.932 416 Q CA 0.572 56.162 55.803 -0.355 0.000 0.916 416 Q CB 0.471 29.000 28.738 -0.349 0.000 1.024 416 Q HN 0.553 nan 8.270 nan 0.000 0.504 417 G N 1.643 110.271 108.800 -0.287 0.000 2.143 417 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 417 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 417 G C -0.156 174.847 174.900 0.173 0.000 0.991 417 G CA 0.164 45.227 45.100 -0.062 0.000 0.689 417 G HN 0.163 nan 8.290 nan 0.000 0.522 418 K N 1.163 121.695 120.400 0.220 0.000 2.182 418 K HA 0.505 4.825 4.320 -0.000 0.000 0.262 418 K C -2.206 174.761 176.600 0.611 0.000 0.957 418 K CA -2.184 54.305 56.287 0.336 0.000 0.842 418 K CB 2.151 34.786 32.500 0.226 0.000 1.099 418 K HN 0.005 nan 8.250 nan 0.000 0.438 419 P HA -0.036 nan 4.420 nan 0.000 0.268 419 P C -0.446 176.946 177.300 0.153 0.000 1.208 419 P CA -0.125 63.114 63.100 0.233 0.000 0.777 419 P CB 0.452 32.240 31.700 0.147 0.000 0.875 420 M N 2.900 122.457 119.600 -0.072 0.000 2.249 420 M HA 0.153 4.633 4.480 -0.000 0.000 0.340 420 M C -1.877 174.393 176.300 -0.050 0.000 1.166 420 M CA -1.950 53.127 55.300 -0.372 0.000 1.115 420 M CB -1.127 31.089 32.600 -0.640 0.000 1.606 420 M HN 0.244 nan 8.290 nan 0.000 0.448 421 P HA 0.400 nan 4.420 nan 0.000 0.275 421 P C -0.148 177.312 177.300 0.266 0.000 1.228 421 P CA -0.222 62.922 63.100 0.072 0.000 0.786 421 P CB 0.786 32.500 31.700 0.024 0.000 0.927 422 G N 0.000 108.915 108.800 0.192 0.000 5.446 422 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 422 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 422 G CA 0.000 45.232 45.100 0.220 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925