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 3sc2_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 0.000 174.663 174.600 0.104 0.000 1.055 264 S CA 0.000 58.253 58.200 0.089 0.000 1.107 264 S CB 0.000 63.242 63.200 0.071 0.000 0.593 265 Y N 3.671 123.986 120.300 0.026 0.000 2.717 265 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 265 Y C 0.058 175.977 175.900 0.031 0.000 1.217 265 Y CA 0.884 58.995 58.100 0.018 0.000 1.506 265 Y CB 0.563 39.043 38.460 0.034 0.000 1.268 265 Y HN 0.732 nan 8.280 nan 0.000 0.561 266 D N 8.429 128.428 120.400 -0.668 0.000 2.549 266 D HA 0.287 4.927 4.640 -0.000 0.000 0.251 266 D C -2.322 173.398 176.300 -0.967 0.000 1.153 266 D CA -2.435 51.228 54.000 -0.562 0.000 0.861 266 D CB 1.964 42.667 40.800 -0.161 0.000 1.207 266 D HN 0.339 nan 8.370 nan 0.000 0.543 267 P HA 0.109 nan 4.420 nan 0.000 0.245 267 P C 0.258 177.386 177.300 -0.287 0.000 1.212 267 P CA -0.057 62.744 63.100 -0.498 0.000 0.774 267 P CB 0.034 31.691 31.700 -0.071 0.000 0.999 272 E N 1.465 121.549 120.200 -0.194 0.000 2.160 272 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 272 E C 2.201 178.821 176.600 0.034 0.000 0.991 272 E CA 1.127 57.516 56.400 -0.020 0.000 0.810 272 E CB -0.124 29.586 29.700 0.016 0.000 0.742 272 E HN 0.292 nan 8.360 nan 0.000 0.466 273 R N 0.050 120.498 120.500 -0.086 0.000 2.070 273 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 273 R C 2.069 178.508 176.300 0.233 0.000 1.137 273 R CA 1.462 57.590 56.100 0.047 0.000 0.945 273 R CB -0.630 29.663 30.300 -0.010 0.000 0.845 273 R HN 0.262 nan 8.270 nan 0.000 0.430 274 Y N 0.302 120.646 120.300 0.073 0.000 2.128 274 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 274 Y C 2.474 178.435 175.900 0.102 0.000 1.154 274 Y CA 1.034 59.168 58.100 0.057 0.000 1.149 274 Y CB -1.202 37.261 38.460 0.005 0.000 0.976 274 Y HN 0.006 nan 8.280 nan 0.000 0.505 275 S N -0.524 115.364 115.700 0.313 0.000 2.383 275 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 275 S C 2.022 176.873 174.600 0.419 0.000 1.030 275 S CA 1.791 60.209 58.200 0.362 0.000 1.002 275 S CB -0.783 62.678 63.200 0.435 0.000 0.829 275 S HN 0.554 nan 8.310 nan 0.000 0.467 276 T N 2.377 117.190 114.554 0.432 0.000 2.821 276 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 276 T C 2.198 177.083 174.700 0.309 0.000 1.046 276 T CA 1.118 63.510 62.100 0.486 0.000 1.139 276 T CB -0.499 68.597 68.868 0.380 0.000 0.871 276 T HN 0.485 nan 8.240 nan 0.000 0.454 277 A N 0.813 123.768 122.820 0.226 0.000 1.845 277 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 277 A C 2.070 179.687 177.584 0.055 0.000 1.195 277 A CA 1.555 53.675 52.037 0.138 0.000 0.616 277 A CB -1.245 17.834 19.000 0.132 0.000 0.832 277 A HN 0.514 nan 8.150 nan 0.000 0.443 278 Y N -0.515 119.719 120.300 -0.110 0.000 2.040 278 Y HA -0.335 4.215 4.550 0.000 0.000 0.275 278 Y C 2.208 177.831 175.900 -0.463 0.000 1.171 278 Y CA 2.449 60.360 58.100 -0.315 0.000 1.123 278 Y CB -0.643 37.556 38.460 -0.435 0.000 0.963 278 Y HN 0.413 nan 8.280 nan 0.000 0.493 279 Y N -0.082 120.015 120.300 -0.338 0.000 2.574 279 Y HA -0.130 4.420 4.550 -0.000 0.000 0.294 279 Y C 1.997 177.582 175.900 -0.526 0.000 1.142 279 Y CA 1.007 58.673 58.100 -0.724 0.000 1.314 279 Y CB -0.450 37.072 38.460 -1.564 0.000 0.991 279 Y HN 0.264 nan 8.280 nan 0.000 0.555 280 N N 0.369 118.969 118.700 -0.167 0.000 2.422 280 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 280 N C 0.170 175.619 175.510 -0.102 0.000 1.080 280 N CA 0.182 53.214 53.050 -0.030 0.000 0.893 280 N CB 0.166 38.717 38.487 0.107 0.000 0.973 280 N HN 0.328 nan 8.380 nan 0.000 0.456 281 R N 0.918 121.288 120.500 -0.215 0.000 2.594 281 R HA 0.141 4.481 4.340 -0.000 0.000 0.272 281 R C 1.057 177.237 176.300 -0.201 0.000 1.074 281 R CA -0.017 55.953 56.100 -0.218 0.000 1.105 281 R CB 0.789 30.887 30.300 -0.337 0.000 1.008 281 R HN 0.061 nan 8.270 nan 0.000 0.472 282 R N 0.881 121.297 120.500 -0.139 0.000 2.119 282 R HA -0.096 4.244 4.340 -0.000 0.000 0.222 282 R C 1.386 177.609 176.300 -0.129 0.000 1.088 282 R CA 0.738 56.771 56.100 -0.112 0.000 0.984 282 R CB -0.255 30.001 30.300 -0.073 0.000 0.884 282 R HN 0.630 nan 8.270 nan 0.000 0.447 283 D N 0.680 120.991 120.400 -0.148 0.000 2.321 283 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 283 D C 1.800 177.985 176.300 -0.192 0.000 1.013 283 D CA 1.858 55.764 54.000 -0.157 0.000 0.863 283 D CB -0.241 40.433 40.800 -0.209 0.000 1.011 283 D HN -0.033 nan 8.370 nan 0.000 0.457 284 V N 0.810 120.544 119.914 -0.300 0.000 2.255 284 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 284 V C 2.611 178.566 176.094 -0.231 0.000 1.051 284 V CA 2.328 64.409 62.300 -0.364 0.000 1.018 284 V CB -0.717 30.663 31.823 -0.737 0.000 0.641 284 V HN 0.363 nan 8.190 nan 0.000 0.445 285 Q N -0.983 118.699 119.800 -0.198 0.000 2.181 285 Q HA -0.258 4.082 4.340 -0.000 0.000 0.205 285 Q C 2.165 178.105 176.000 -0.101 0.000 0.980 285 Q CA 1.853 57.584 55.803 -0.121 0.000 0.862 285 Q CB -0.386 28.299 28.738 -0.090 0.000 0.905 285 Q HN 0.544 nan 8.270 nan 0.000 0.429 286 M N 0.903 120.441 119.600 -0.103 0.000 2.059 286 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 286 M C 2.266 178.494 176.300 -0.119 0.000 1.072 286 M CA 1.908 57.164 55.300 -0.074 0.000 1.117 286 M CB -0.351 32.208 32.600 -0.067 0.000 1.320 286 M HN 0.279 nan 8.290 nan 0.000 0.408 287 A N -0.575 122.153 122.820 -0.154 0.000 2.024 287 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 287 A C 1.937 179.281 177.584 -0.399 0.000 1.164 287 A CA 1.465 53.380 52.037 -0.202 0.000 0.643 287 A CB -0.965 17.952 19.000 -0.138 0.000 0.806 287 A HN 0.562 nan 8.150 nan 0.000 0.451 288 L N -2.596 118.420 121.223 -0.345 0.000 2.585 288 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 288 L C 0.169 176.809 176.870 -0.384 0.000 1.113 288 L CA 0.217 54.846 54.840 -0.351 0.000 0.876 288 L CB -0.348 41.654 42.059 -0.095 0.000 1.072 288 L HN 0.711 nan 8.230 nan 0.000 0.468 289 H N -1.758 117.316 119.070 0.007 0.000 2.886 289 H HA -0.111 4.445 4.556 -0.000 0.000 0.294 289 H C 0.212 175.546 175.328 0.011 0.000 1.246 289 H CA 0.134 56.186 56.048 0.007 0.000 1.142 289 H CB -1.675 28.094 29.762 0.011 0.000 1.358 289 H HN 0.443 nan 8.280 nan 0.000 0.406 290 A N 0.641 123.488 122.820 0.044 0.000 2.337 290 A HA 0.562 4.882 4.320 -0.000 0.000 0.331 290 A C 0.915 178.512 177.584 0.022 0.000 1.137 290 A CA -0.093 51.967 52.037 0.039 0.000 0.807 290 A CB 0.787 19.801 19.000 0.023 0.000 1.250 290 A HN 0.475 nan 8.150 nan 0.000 0.468 291 N N 0.224 118.936 118.700 0.020 0.000 2.698 291 N HA -0.183 4.557 4.740 -0.000 0.000 0.258 291 N C 0.805 176.312 175.510 -0.004 0.000 0.978 291 N CA 1.008 54.055 53.050 -0.005 0.000 0.777 291 N CB -1.311 37.161 38.487 -0.025 0.000 0.907 291 N HN 0.975 nan 8.380 nan 0.000 0.543 292 V N -2.609 117.313 119.914 0.012 0.000 2.287 292 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 292 V C 2.311 178.408 176.094 0.005 0.000 1.053 292 V CA 2.347 64.657 62.300 0.017 0.000 1.027 292 V CB -1.529 30.313 31.823 0.031 0.000 0.646 292 V HN 0.683 nan 8.190 nan 0.000 0.447 293 T N -2.410 112.145 114.554 0.001 0.000 3.148 293 T HA 0.373 4.723 4.350 -0.000 0.000 0.253 293 T C 1.636 176.330 174.700 -0.011 0.000 1.134 293 T CA 0.784 62.883 62.100 -0.003 0.000 1.051 293 T CB 0.126 68.994 68.868 -0.000 0.000 0.959 293 T HN 1.467 nan 8.240 nan 0.000 0.525 294 G N 1.013 109.802 108.800 -0.019 0.000 2.162 294 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 294 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 294 G C 0.981 175.856 174.900 -0.043 0.000 0.976 294 G CA 0.006 45.088 45.100 -0.031 0.000 0.655 294 G HN 1.095 nan 8.290 nan 0.000 0.533 295 A N -0.304 122.492 122.820 -0.040 0.000 2.239 295 A HA 0.478 4.798 4.320 -0.000 0.000 0.209 295 A C 1.475 179.009 177.584 -0.084 0.000 1.171 295 A CA 1.000 53.013 52.037 -0.040 0.000 0.768 295 A CB -0.230 18.759 19.000 -0.019 0.000 0.790 295 A HN 0.623 nan 8.150 nan 0.000 0.478 296 M N 1.348 120.854 119.600 -0.157 0.000 2.383 296 M HA 0.083 4.563 4.480 -0.000 0.000 0.337 296 M C 0.131 176.180 176.300 -0.418 0.000 1.422 296 M CA -0.254 54.822 55.300 -0.373 0.000 1.333 296 M CB -0.230 32.082 32.600 -0.481 0.000 1.488 296 M HN 0.092 nan 8.290 nan 0.000 0.454 297 N N 4.675 123.232 118.700 -0.238 0.000 3.167 297 N HA 0.084 4.824 4.740 -0.000 0.000 0.318 297 N C -1.740 173.869 175.510 0.165 0.000 1.268 297 N CA 0.259 53.298 53.050 -0.018 0.000 1.197 297 N CB -0.490 38.039 38.487 0.070 0.000 1.464 297 N HN 0.523 nan 8.380 nan 0.000 0.555 298 Y N -4.302 116.021 120.300 0.039 0.000 2.786 298 Y HA 0.262 4.812 4.550 -0.000 0.000 0.365 298 Y C -0.508 175.431 175.900 0.065 0.000 1.171 298 Y CA -1.451 56.672 58.100 0.038 0.000 1.214 298 Y CB -0.119 38.353 38.460 0.020 0.000 1.411 298 Y HN -0.180 nan 8.280 nan 0.000 0.485 299 T N 0.850 115.571 114.554 0.278 0.000 2.898 299 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 299 T C -0.719 174.181 174.700 0.334 0.000 1.049 299 T CA -0.103 62.138 62.100 0.234 0.000 1.095 299 T CB 0.551 69.531 68.868 0.186 0.000 0.976 299 T HN 0.671 nan 8.240 nan 0.000 0.539 300 W N 2.008 123.385 121.300 0.130 0.000 2.253 300 W HA 0.484 5.144 4.660 -0.000 0.000 0.322 300 W C -0.271 176.331 176.519 0.138 0.000 1.342 300 W CA -0.389 57.043 57.345 0.145 0.000 1.218 300 W CB 0.020 29.552 29.460 0.119 0.000 1.205 300 W HN 0.777 nan 8.180 nan 0.000 0.551 301 A N 4.383 126.809 122.820 -0.657 0.000 2.435 301 A HA 0.412 4.732 4.320 -0.000 0.000 0.304 301 A C 0.558 177.432 177.584 -1.183 0.000 1.064 301 A CA -0.402 51.244 52.037 -0.651 0.000 0.727 301 A CB 1.564 20.386 19.000 -0.297 0.000 1.284 301 A HN 0.622 nan 8.150 nan 0.000 0.415 302 T N -0.145 113.946 114.554 -0.772 0.000 2.849 302 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 302 T C 0.754 175.258 174.700 -0.327 0.000 1.066 302 T CA 2.316 64.117 62.100 -0.499 0.000 1.130 302 T CB -0.091 68.688 68.868 -0.148 0.000 0.864 302 T HN 0.688 nan 8.240 nan 0.000 0.481 303 D N -1.915 118.417 120.400 -0.114 0.000 2.119 303 D HA 0.081 4.721 4.640 -0.000 0.000 0.311 303 D C 1.953 178.206 176.300 -0.079 0.000 1.155 303 D CA 0.491 54.439 54.000 -0.087 0.000 1.036 303 D CB -0.094 40.657 40.800 -0.081 0.000 1.855 303 D HN 0.159 nan 8.370 nan 0.000 0.523 304 T N 2.573 117.069 114.554 -0.095 0.000 2.607 304 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 304 T C 2.202 176.859 174.700 -0.071 0.000 1.049 304 T CA 1.051 63.101 62.100 -0.084 0.000 1.162 304 T CB -0.286 68.519 68.868 -0.105 0.000 0.863 304 T HN 0.156 nan 8.240 nan 0.000 0.424 305 I N 1.783 122.304 120.570 -0.081 0.000 2.151 305 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 305 I C 2.763 178.850 176.117 -0.051 0.000 1.080 305 I CA 1.408 62.670 61.300 -0.064 0.000 1.339 305 I CB -0.679 37.281 38.000 -0.067 0.000 1.039 305 I HN 0.408 nan 8.210 nan 0.000 0.409 306 N N 1.115 119.782 118.700 -0.055 0.000 2.069 306 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 306 N C 0.980 176.468 175.510 -0.037 0.000 1.031 306 N CA 1.963 54.986 53.050 -0.045 0.000 0.852 306 N CB 0.022 38.479 38.487 -0.049 0.000 1.018 306 N HN 0.381 nan 8.380 nan 0.000 0.423 307 T N 0.975 115.505 114.554 -0.040 0.000 3.855 307 T HA 0.066 4.416 4.350 -0.000 0.000 0.306 307 T C -0.015 174.666 174.700 -0.031 0.000 1.575 307 T CA -0.913 61.167 62.100 -0.034 0.000 1.214 307 T CB -0.610 68.236 68.868 -0.036 0.000 1.262 307 T HN 0.178 nan 8.240 nan 0.000 0.883 308 D N 1.423 121.821 120.400 -0.003 0.000 2.601 308 D HA 0.171 4.811 4.640 -0.000 0.000 0.229 308 D C -0.184 176.117 176.300 0.001 0.000 1.140 308 D CA -0.221 53.778 54.000 -0.001 0.000 0.862 308 D CB 0.461 41.262 40.800 0.001 0.000 1.192 308 D HN 0.710 nan 8.370 nan 0.000 0.480 309 A N 2.903 125.725 122.820 0.003 0.000 2.495 309 A HA 0.411 4.731 4.320 -0.000 0.000 0.297 309 A C -2.580 175.008 177.584 0.007 0.000 1.036 309 A CA -1.174 50.867 52.037 0.006 0.000 0.982 309 A CB 0.532 19.534 19.000 0.004 0.000 1.476 309 A HN 0.567 nan 8.150 nan 0.000 0.393 310 P HA 0.245 nan 4.420 nan 0.000 0.270 310 P C 0.611 177.918 177.300 0.012 0.000 1.227 310 P CA -0.298 62.809 63.100 0.012 0.000 0.788 310 P CB 0.668 32.380 31.700 0.019 0.000 0.926 311 R N -0.572 119.933 120.500 0.008 0.000 2.200 311 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 311 R C 0.675 176.979 176.300 0.007 0.000 1.033 311 R CA 0.527 56.630 56.100 0.004 0.000 1.000 311 R CB 0.155 30.453 30.300 -0.002 0.000 0.906 311 R HN 0.456 nan 8.270 nan 0.000 0.462 312 S N -0.489 115.220 115.700 0.015 0.000 2.547 312 S HA 0.333 4.803 4.470 -0.000 0.000 0.281 312 S C 0.356 174.985 174.600 0.049 0.000 1.118 312 S CA -0.671 57.541 58.200 0.020 0.000 0.947 312 S CB 1.380 64.585 63.200 0.008 0.000 1.053 312 S HN -0.059 nan 8.310 nan 0.000 0.482 313 M N 4.403 124.050 119.600 0.077 0.000 2.382 313 M HA 0.222 4.702 4.480 -0.000 0.000 0.247 313 M C 1.354 177.795 176.300 0.236 0.000 1.104 313 M CA 0.373 55.775 55.300 0.168 0.000 1.030 313 M CB -0.818 31.951 32.600 0.280 0.000 1.424 313 M HN 0.654 nan 8.290 nan 0.000 0.486 314 L N 0.573 121.856 121.223 0.100 0.000 2.043 314 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 314 L C -0.399 176.545 176.870 0.123 0.000 1.075 314 L CA 1.587 56.467 54.840 0.066 0.000 0.752 314 L CB -2.334 39.710 42.059 -0.024 0.000 0.891 314 L HN 0.166 nan 8.230 nan 0.000 0.432 315 P HA -0.172 nan 4.420 nan 0.000 0.215 315 P C 1.930 179.289 177.300 0.098 0.000 1.157 315 P CA 1.543 64.689 63.100 0.077 0.000 0.868 315 P CB -0.017 31.713 31.700 0.051 0.000 0.788 316 I N -2.535 118.101 120.570 0.109 0.000 2.208 316 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 316 I C 2.420 178.571 176.117 0.056 0.000 1.097 316 I CA 1.729 63.069 61.300 0.066 0.000 1.363 316 I CB -0.951 37.070 38.000 0.035 0.000 1.051 316 I HN -0.085 nan 8.210 nan 0.000 0.413 317 Y N 1.178 121.492 120.300 0.022 0.000 2.181 317 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 317 Y C 2.840 178.757 175.900 0.027 0.000 1.146 317 Y CA 1.486 59.604 58.100 0.028 0.000 1.164 317 Y CB -0.421 38.050 38.460 0.018 0.000 0.982 317 Y HN 0.005 nan 8.280 nan 0.000 0.515 318 R N -0.053 120.559 120.500 0.187 0.000 2.083 318 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 318 R C 2.252 178.597 176.300 0.074 0.000 1.137 318 R CA 1.769 57.935 56.100 0.110 0.000 0.951 318 R CB -0.428 29.921 30.300 0.081 0.000 0.851 318 R HN 0.478 nan 8.270 nan 0.000 0.434 319 E N 1.057 121.292 120.200 0.059 0.000 2.051 319 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 319 E C 1.888 178.506 176.600 0.030 0.000 0.991 319 E CA 1.122 57.545 56.400 0.038 0.000 0.799 319 E CB -0.026 29.691 29.700 0.028 0.000 0.748 319 E HN 0.297 nan 8.360 nan 0.000 0.449 320 L N 0.395 121.630 121.223 0.020 0.000 2.313 320 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 320 L C 2.386 179.280 176.870 0.040 0.000 1.119 320 L CA 0.294 55.140 54.840 0.010 0.000 0.809 320 L CB -0.151 41.886 42.059 -0.037 0.000 0.933 320 L HN 0.206 nan 8.230 nan 0.000 0.449 321 I N 0.085 120.694 120.570 0.065 0.000 2.333 321 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 321 I C 2.779 178.936 176.117 0.067 0.000 1.106 321 I CA 0.928 62.279 61.300 0.085 0.000 1.411 321 I CB -0.209 37.857 38.000 0.110 0.000 1.082 321 I HN 0.165 nan 8.210 nan 0.000 0.420 322 A N 0.703 123.556 122.820 0.056 0.000 1.933 322 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 322 A C 2.421 180.028 177.584 0.039 0.000 1.175 322 A CA 1.702 53.766 52.037 0.045 0.000 0.628 322 A CB -0.778 18.245 19.000 0.040 0.000 0.814 322 A HN 0.419 nan 8.150 nan 0.000 0.444 323 A N -1.309 121.532 122.820 0.035 0.000 2.178 323 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 323 A C 1.618 179.222 177.584 0.033 0.000 1.157 323 A CA 1.510 53.564 52.037 0.029 0.000 0.689 323 A CB -1.295 17.718 19.000 0.022 0.000 0.787 323 A HN 2.192 nan 8.150 nan 0.000 0.465 329 R N 1.819 122.383 120.500 0.106 0.000 2.267 329 R HA 0.636 4.976 4.340 -0.000 0.000 0.319 329 R C -1.244 175.245 176.300 0.315 0.000 1.067 329 R CA 0.096 56.305 56.100 0.182 0.000 0.936 329 R CB 0.363 30.687 30.300 0.041 0.000 1.006 329 R HN 0.487 nan 8.270 nan 0.000 0.452 330 I N 5.385 126.208 120.570 0.421 0.000 2.439 330 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 330 I C -1.038 175.479 176.117 0.665 0.000 1.023 330 I CA -0.655 60.913 61.300 0.445 0.000 1.100 330 I CB 1.150 39.318 38.000 0.281 0.000 1.238 330 I HN 0.511 nan 8.210 nan 0.000 0.445 331 W N 5.558 127.025 121.300 0.278 0.000 2.666 331 W HA 0.698 5.358 4.660 -0.000 0.000 0.334 331 W C -0.789 175.835 176.519 0.175 0.000 1.051 331 W CA -0.956 56.526 57.345 0.229 0.000 1.224 331 W CB 1.738 31.333 29.460 0.225 0.000 1.405 331 W HN -0.030 nan 8.180 nan 0.000 0.513 332 V N 4.898 125.034 119.914 0.370 0.000 2.588 332 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 332 V C -0.628 175.631 176.094 0.275 0.000 1.042 332 V CA -0.937 61.510 62.300 0.245 0.000 0.877 332 V CB 1.110 33.039 31.823 0.176 0.000 0.996 332 V HN 0.311 nan 8.190 nan 0.000 0.425 333 F N 1.848 121.859 119.950 0.101 0.000 2.620 333 F HA 0.929 5.456 4.527 0.000 0.000 0.320 333 F C -0.387 175.458 175.800 0.074 0.000 1.069 333 F CA -1.104 56.949 58.000 0.088 0.000 0.953 333 F CB 2.208 41.266 39.000 0.097 0.000 1.322 333 F HN 0.380 nan 8.300 nan 0.000 0.479 334 S N 0.524 116.403 115.700 0.297 0.000 2.649 334 S HA 0.578 5.048 4.470 -0.000 0.000 0.274 334 S C -0.634 174.111 174.600 0.242 0.000 1.176 334 S CA -0.265 58.037 58.200 0.170 0.000 0.988 334 S CB 0.853 64.125 63.200 0.120 0.000 1.071 334 S HN 1.394 nan 8.310 nan 0.000 0.478 335 G N 2.861 111.778 108.800 0.196 0.000 2.367 335 G HA2 0.265 4.225 3.960 -0.000 0.000 0.280 335 G HA3 0.265 4.225 3.960 -0.000 0.000 0.280 335 G C 0.733 175.700 174.900 0.111 0.000 1.175 335 G CA -0.184 45.014 45.100 0.164 0.000 1.001 335 G HN 0.858 nan 8.290 nan 0.000 0.437 336 D N 1.093 121.562 120.400 0.115 0.000 2.392 336 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 336 D C 1.669 177.991 176.300 0.037 0.000 1.003 336 D CA 1.166 55.220 54.000 0.089 0.000 0.917 336 D CB -0.012 40.867 40.800 0.132 0.000 0.890 336 D HN 0.391 nan 8.370 nan 0.000 0.532 337 T N -4.109 110.450 114.554 0.009 0.000 3.084 337 T HA 0.124 4.474 4.350 -0.000 0.000 0.270 337 T C 0.114 174.790 174.700 -0.040 0.000 1.008 337 T CA -0.632 61.449 62.100 -0.031 0.000 0.900 337 T CB 0.041 68.867 68.868 -0.069 0.000 1.084 337 T HN -0.063 nan 8.240 nan 0.000 0.538 338 D N 1.055 121.457 120.400 0.003 0.000 2.341 338 D HA 0.598 5.238 4.640 -0.000 0.000 0.245 338 D C 0.804 177.118 176.300 0.023 0.000 1.106 338 D CA -0.130 53.892 54.000 0.037 0.000 0.905 338 D CB 1.370 42.258 40.800 0.146 0.000 1.202 338 D HN 0.198 nan 8.370 nan 0.000 0.426 339 A N 2.602 125.423 122.820 0.000 0.000 2.508 339 A HA 0.198 4.518 4.320 -0.000 0.000 0.250 339 A C 1.667 179.242 177.584 -0.014 0.000 1.208 339 A CA -0.101 51.931 52.037 -0.007 0.000 0.960 339 A CB 0.191 19.180 19.000 -0.019 0.000 1.099 339 A HN 0.428 nan 8.150 nan 0.000 0.542 340 V N -0.349 119.544 119.914 -0.035 0.000 2.302 340 V HA -0.053 4.067 4.120 -0.000 0.000 0.243 340 V C 0.887 176.984 176.094 0.005 0.000 1.036 340 V CA 1.734 63.992 62.300 -0.070 0.000 1.020 340 V CB 0.010 31.685 31.823 -0.247 0.000 0.657 340 V HN 0.218 nan 8.190 nan 0.000 0.453 341 V N 2.701 122.669 119.914 0.090 0.000 2.313 341 V HA 0.339 4.459 4.120 -0.000 0.000 0.262 341 V C -2.465 173.681 176.094 0.088 0.000 1.011 341 V CA -1.491 60.869 62.300 0.101 0.000 0.858 341 V CB 0.530 32.433 31.823 0.134 0.000 1.104 341 V HN 0.380 nan 8.190 nan 0.000 0.456 342 P HA 0.122 nan 4.420 nan 0.000 0.272 342 P C 1.042 178.365 177.300 0.039 0.000 1.240 342 P CA -0.389 62.739 63.100 0.046 0.000 0.791 342 P CB 1.250 32.966 31.700 0.028 0.000 0.978 343 L N 2.094 123.339 121.223 0.038 0.000 2.043 343 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 343 L C 1.930 178.797 176.870 -0.004 0.000 1.075 343 L CA 2.482 57.345 54.840 0.040 0.000 0.752 343 L CB -1.793 40.300 42.059 0.056 0.000 0.891 343 L HN 0.364 nan 8.230 nan 0.000 0.432 344 T N -0.187 114.344 114.554 -0.037 0.000 2.833 344 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 344 T C 1.936 176.627 174.700 -0.015 0.000 1.054 344 T CA 1.133 63.169 62.100 -0.108 0.000 1.135 344 T CB -0.604 68.215 68.868 -0.082 0.000 0.869 344 T HN 0.552 nan 8.240 nan 0.000 0.466 345 A N 1.620 124.479 122.820 0.066 0.000 1.877 345 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 345 A C 2.576 180.204 177.584 0.074 0.000 1.186 345 A CA 2.020 54.123 52.037 0.110 0.000 0.620 345 A CB -1.265 17.774 19.000 0.064 0.000 0.822 345 A HN 0.459 nan 8.150 nan 0.000 0.443 346 T N -0.396 114.176 114.554 0.030 0.000 2.821 346 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 346 T C 2.044 176.746 174.700 0.003 0.000 1.046 346 T CA 1.367 63.475 62.100 0.013 0.000 1.139 346 T CB -0.228 68.654 68.868 0.022 0.000 0.871 346 T HN 0.491 nan 8.240 nan 0.000 0.454 347 R N -0.113 120.366 120.500 -0.035 0.000 2.083 347 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 347 R C 2.282 178.523 176.300 -0.097 0.000 1.137 347 R CA 1.444 57.482 56.100 -0.103 0.000 0.951 347 R CB -0.467 29.676 30.300 -0.262 0.000 0.851 347 R HN 0.403 nan 8.270 nan 0.000 0.434 348 Y N 0.744 121.014 120.300 -0.049 0.000 2.163 348 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 348 Y C 2.751 178.606 175.900 -0.075 0.000 1.136 348 Y CA 1.021 59.085 58.100 -0.059 0.000 1.147 348 Y CB -0.545 37.883 38.460 -0.054 0.000 0.987 348 Y HN -0.024 nan 8.280 nan 0.000 0.509 349 S N -0.218 115.535 115.700 0.088 0.000 2.368 349 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 349 S C 1.976 176.510 174.600 -0.110 0.000 1.030 349 S CA 1.229 59.412 58.200 -0.027 0.000 0.999 349 S CB -0.355 62.811 63.200 -0.057 0.000 0.844 349 S HN 0.221 nan 8.310 nan 0.000 0.459 350 I N 1.683 122.179 120.570 -0.124 0.000 2.315 350 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 350 I C 2.622 178.608 176.117 -0.219 0.000 1.117 350 I CA 1.147 62.321 61.300 -0.211 0.000 1.404 350 I CB -1.953 35.949 38.000 -0.164 0.000 1.071 350 I HN 0.338 nan 8.210 nan 0.000 0.419 351 G N 0.338 109.075 108.800 -0.104 0.000 2.470 351 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 351 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 351 G C 1.561 176.427 174.900 -0.057 0.000 1.121 351 G CA 0.729 45.792 45.100 -0.062 0.000 0.766 351 G HN 0.488 nan 8.290 nan 0.000 0.553 352 A N -0.434 122.350 122.820 -0.060 0.000 2.251 352 A HA 0.564 4.884 4.320 -0.000 0.000 0.209 352 A C 1.139 178.678 177.584 -0.075 0.000 1.187 352 A CA -0.262 51.745 52.037 -0.050 0.000 0.823 352 A CB -0.029 18.949 19.000 -0.037 0.000 0.846 352 A HN 0.324 nan 8.150 nan 0.000 0.486 363 L N 0.875 122.055 121.223 -0.071 0.000 2.468 363 L HA 0.539 4.879 4.340 -0.000 0.000 0.254 363 L C -1.760 175.193 176.870 0.139 0.000 1.171 363 L CA -1.946 52.902 54.840 0.014 0.000 0.809 363 L CB 0.324 42.373 42.059 -0.015 0.000 1.155 363 L HN -0.074 nan 8.230 nan 0.000 0.473 364 P HA 0.248 nan 4.420 nan 0.000 0.282 364 P C -0.919 176.542 177.300 0.268 0.000 1.259 364 P CA -0.494 62.719 63.100 0.188 0.000 0.826 364 P CB 1.030 32.800 31.700 0.117 0.000 1.064 365 T N 0.993 115.655 114.554 0.181 0.000 2.845 365 T HA 0.284 4.634 4.350 -0.000 0.000 0.288 365 T C 1.112 175.829 174.700 0.029 0.000 0.980 365 T CA 0.194 62.325 62.100 0.051 0.000 1.071 365 T CB 0.693 69.555 68.868 -0.010 0.000 0.941 365 T HN 0.302 nan 8.240 nan 0.000 0.487 366 T N 2.032 116.584 114.554 -0.004 0.000 3.045 366 T HA 0.141 4.491 4.350 -0.000 0.000 0.239 366 T C 0.486 175.180 174.700 -0.010 0.000 1.008 366 T CA 0.486 62.592 62.100 0.010 0.000 1.143 366 T CB 0.436 69.319 68.868 0.025 0.000 0.894 366 T HN 0.565 nan 8.240 nan 0.000 0.451 367 T N 1.751 116.288 114.554 -0.028 0.000 2.965 367 T HA 0.441 4.791 4.350 -0.000 0.000 0.306 367 T C -0.424 174.302 174.700 0.043 0.000 0.991 367 T CA -0.439 61.660 62.100 -0.002 0.000 1.001 367 T CB 1.837 70.698 68.868 -0.012 0.000 0.984 367 T HN 0.033 nan 8.240 nan 0.000 0.446 368 S N 2.730 118.472 115.700 0.070 0.000 2.566 368 S HA 0.084 4.554 4.470 -0.000 0.000 0.280 368 S C 0.230 175.010 174.600 0.299 0.000 1.343 368 S CA -0.545 57.736 58.200 0.135 0.000 1.036 368 S CB 0.225 63.500 63.200 0.124 0.000 0.866 368 S HN 0.662 nan 8.310 nan 0.000 0.526 369 W N 6.119 127.460 121.300 0.067 0.000 2.568 369 W HA -0.020 4.640 4.660 -0.000 0.000 0.343 369 W C -0.905 175.763 176.519 0.248 0.000 1.097 369 W CA 0.503 57.905 57.345 0.094 0.000 1.171 369 W CB -0.499 28.978 29.460 0.028 0.000 1.142 369 W HN 0.665 nan 8.180 nan 0.000 0.569 370 Y N 4.814 125.089 120.300 -0.042 0.000 2.588 370 Y HA 0.645 5.195 4.550 0.000 0.000 0.343 370 Y C -2.736 173.127 175.900 -0.061 0.000 1.065 370 Y CA -3.491 54.647 58.100 0.064 0.000 1.038 370 Y CB 0.947 39.431 38.460 0.039 0.000 1.297 370 Y HN 0.065 nan 8.280 nan 0.000 0.467 371 P HA 0.110 nan 4.420 nan 0.000 0.286 371 P C -0.984 176.185 177.300 -0.219 0.000 1.269 371 P CA 0.059 62.814 63.100 -0.575 0.000 0.787 371 P CB 0.520 31.931 31.700 -0.482 0.000 0.920 372 W N 4.662 125.600 121.300 -0.603 0.000 2.469 372 W HA 0.486 5.146 4.660 -0.000 0.000 0.320 372 W C -1.968 174.280 176.519 -0.451 0.000 1.086 372 W CA -0.952 56.210 57.345 -0.305 0.000 1.211 372 W CB 0.141 29.395 29.460 -0.343 0.000 1.298 372 W HN 0.284 nan 8.180 nan 0.000 0.525 373 Y N 2.230 122.558 120.300 0.047 0.000 2.487 373 Y HA 0.173 4.723 4.550 0.000 0.000 0.337 373 Y C 0.669 176.633 175.900 0.107 0.000 1.076 373 Y CA -0.635 57.414 58.100 -0.086 0.000 1.115 373 Y CB 1.786 40.208 38.460 -0.063 0.000 1.235 373 Y HN 0.508 nan 8.280 nan 0.000 0.468 374 D N -0.553 119.922 120.400 0.124 0.000 2.503 374 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 374 D C 0.581 176.946 176.300 0.109 0.000 1.183 374 D CA 0.290 54.391 54.000 0.167 0.000 0.827 374 D CB 0.311 41.191 40.800 0.133 0.000 1.034 374 D HN 0.653 nan 8.370 nan 0.000 0.510 375 Q N 0.245 120.092 119.800 0.078 0.000 2.591 375 Q HA -0.039 4.301 4.340 -0.000 0.000 0.219 375 Q C -0.018 176.092 176.000 0.182 0.000 0.981 375 Q CA 0.684 56.551 55.803 0.106 0.000 0.945 375 Q CB 0.222 28.982 28.738 0.037 0.000 0.985 375 Q HN 0.339 nan 8.270 nan 0.000 0.542 376 E N 0.370 120.620 120.200 0.085 0.000 2.242 376 E HA 0.188 4.538 4.350 -0.000 0.000 0.275 376 E C -0.676 175.725 176.600 -0.332 0.000 1.002 376 E CA -0.524 55.834 56.400 -0.071 0.000 0.841 376 E CB 2.034 31.662 29.700 -0.119 0.000 1.109 376 E HN -0.117 nan 8.360 nan 0.000 0.394 377 V N 2.627 122.160 119.914 -0.634 0.000 2.450 377 V HA 0.014 4.134 4.120 -0.000 0.000 0.281 377 V C 1.398 176.838 176.094 -1.091 0.000 1.019 377 V CA 0.948 62.535 62.300 -1.189 0.000 1.062 377 V CB 0.949 32.122 31.823 -1.084 0.000 0.979 377 V HN 0.903 nan 8.190 nan 0.000 0.477 378 G N 3.354 111.243 108.800 -1.517 0.000 2.551 378 G HA2 0.499 4.459 3.960 -0.000 0.000 0.216 378 G HA3 0.499 4.459 3.960 -0.000 0.000 0.216 378 G C 0.586 174.436 174.900 -1.750 0.000 1.137 378 G CA 0.702 44.727 45.100 -1.790 0.000 0.798 378 G HN 1.231 nan 8.290 nan 0.000 0.536 379 G N -2.040 105.572 108.800 -1.980 0.000 2.345 379 G HA2 0.284 4.244 3.960 -0.000 0.000 0.285 379 G HA3 0.284 4.244 3.960 -0.000 0.000 0.285 379 G C -1.642 172.506 174.900 -1.253 0.000 1.297 379 G CA -0.957 43.502 45.100 -1.069 0.000 0.875 379 G HN 0.078 nan 8.290 nan 0.000 0.506 380 W N -0.351 120.704 121.300 -0.409 0.000 2.799 380 W HA 0.777 5.437 4.660 -0.000 0.000 0.349 380 W C -0.005 176.032 176.519 -0.804 0.000 1.100 380 W CA -0.464 56.445 57.345 -0.726 0.000 1.174 380 W CB 2.264 31.049 29.460 -1.127 0.000 1.427 380 W HN 0.758 nan 8.180 nan 0.000 0.547 381 S N 0.665 115.767 115.700 -0.996 0.000 2.564 381 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 381 S C -1.545 172.602 174.600 -0.755 0.000 1.124 381 S CA -0.492 57.181 58.200 -0.878 0.000 0.869 381 S CB 2.206 64.928 63.200 -0.797 0.000 1.105 381 S HN 0.456 nan 8.310 nan 0.000 0.472 382 Q N 2.743 122.310 119.800 -0.388 0.000 2.274 382 Q HA 0.611 4.951 4.340 -0.000 0.000 0.268 382 Q C -1.933 173.916 176.000 -0.253 0.000 1.015 382 Q CA -0.656 55.029 55.803 -0.197 0.000 0.775 382 Q CB 1.709 30.425 28.738 -0.035 0.000 1.256 382 Q HN 0.543 nan 8.270 nan 0.000 0.442 383 V N 5.052 124.851 119.914 -0.190 0.000 2.350 383 V HA 0.378 4.498 4.120 -0.000 0.000 0.276 383 V C -0.773 175.218 176.094 -0.171 0.000 1.028 383 V CA -0.459 61.760 62.300 -0.135 0.000 0.860 383 V CB -0.061 31.740 31.823 -0.037 0.000 0.990 383 V HN 0.670 nan 8.190 nan 0.000 0.453 384 Y N 2.044 122.366 120.300 0.037 0.000 2.488 384 Y HA 0.425 4.975 4.550 0.000 0.000 0.325 384 Y C 0.722 176.655 175.900 0.055 0.000 1.204 384 Y CA -1.085 57.046 58.100 0.052 0.000 1.229 384 Y CB 1.070 39.563 38.460 0.055 0.000 1.274 384 Y HN 0.425 nan 8.280 nan 0.000 0.493 385 K N 1.017 121.562 120.400 0.240 0.000 2.294 385 K HA 0.304 4.624 4.320 -0.000 0.000 0.288 385 K C 0.578 177.273 176.600 0.158 0.000 1.072 385 K CA 1.017 57.399 56.287 0.159 0.000 0.960 385 K CB -0.696 31.879 32.500 0.125 0.000 1.043 385 K HN 0.968 nan 8.250 nan 0.000 0.455 386 G N 3.117 112.011 108.800 0.157 0.000 2.218 386 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 386 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 386 G C -0.447 174.569 174.900 0.194 0.000 0.994 386 G CA -0.045 45.149 45.100 0.156 0.000 0.637 386 G HN 0.559 nan 8.290 nan 0.000 0.505 387 L N 0.726 122.078 121.223 0.215 0.000 2.505 387 L HA 0.750 5.090 4.340 -0.000 0.000 0.259 387 L C -1.157 175.826 176.870 0.188 0.000 0.952 387 L CA -0.487 54.490 54.840 0.228 0.000 0.840 387 L CB 2.162 44.343 42.059 0.203 0.000 1.358 387 L HN 0.044 nan 8.230 nan 0.000 0.409 388 T N 4.546 119.105 114.554 0.008 0.000 2.779 388 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 388 T C -0.956 173.635 174.700 -0.182 0.000 0.987 388 T CA -0.273 61.656 62.100 -0.285 0.000 0.966 388 T CB 1.431 69.666 68.868 -1.054 0.000 0.933 388 T HN 0.405 nan 8.240 nan 0.000 0.442 389 L N 5.425 126.615 121.223 -0.055 0.000 2.282 389 L HA 0.732 5.072 4.340 -0.000 0.000 0.288 389 L C -1.104 175.697 176.870 -0.115 0.000 1.033 389 L CA -0.408 54.457 54.840 0.041 0.000 0.807 389 L CB 0.988 43.209 42.059 0.269 0.000 1.209 389 L HN 0.442 nan 8.230 nan 0.000 0.423 390 V N 3.890 123.788 119.914 -0.026 0.000 2.531 390 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 390 V C -0.140 176.052 176.094 0.163 0.000 1.034 390 V CA -0.455 61.823 62.300 -0.036 0.000 0.865 390 V CB 1.698 33.473 31.823 -0.080 0.000 0.995 390 V HN 0.887 nan 8.190 nan 0.000 0.424 391 S N 3.575 119.384 115.700 0.180 0.000 2.593 391 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 391 S C -0.731 174.082 174.600 0.356 0.000 1.112 391 S CA -0.724 57.648 58.200 0.287 0.000 1.043 391 S CB 1.982 65.374 63.200 0.320 0.000 1.054 391 S HN 0.505 nan 8.310 nan 0.000 0.516 392 V N 2.805 122.903 119.914 0.306 0.000 2.326 392 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 392 V C 0.518 176.693 176.094 0.135 0.000 1.015 392 V CA -0.798 61.652 62.300 0.251 0.000 0.823 392 V CB 0.754 32.740 31.823 0.272 0.000 1.009 392 V HN 0.991 nan 8.190 nan 0.000 0.436 393 R N 3.445 123.956 120.500 0.018 0.000 2.488 393 R HA 0.283 4.623 4.340 -0.000 0.000 0.317 393 R C 1.400 177.707 176.300 0.011 0.000 0.941 393 R CA 1.481 57.596 56.100 0.025 0.000 1.076 393 R CB -0.162 30.065 30.300 -0.122 0.000 0.917 393 R HN 1.155 nan 8.270 nan 0.000 0.407 394 G N 2.078 110.900 108.800 0.036 0.000 2.205 394 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 394 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 394 G C 0.048 174.936 174.900 -0.020 0.000 0.980 394 G CA 0.131 45.229 45.100 -0.003 0.000 0.632 394 G HN 0.902 nan 8.290 nan 0.000 0.533 395 A N 0.309 123.142 122.820 0.021 0.000 2.327 395 A HA 0.822 5.142 4.320 -0.000 0.000 0.283 395 A C 1.090 178.651 177.584 -0.037 0.000 1.127 395 A CA 0.898 52.953 52.037 0.031 0.000 0.810 395 A CB 0.808 19.885 19.000 0.129 0.000 1.066 395 A HN 1.606 nan 8.150 nan 0.000 0.492 396 G N -0.667 108.012 108.800 -0.200 0.000 2.510 396 G HA2 0.318 4.278 3.960 -0.000 0.000 0.280 396 G HA3 0.318 4.278 3.960 -0.000 0.000 0.280 396 G C 0.728 175.680 174.900 0.087 0.000 1.386 396 G CA 0.307 45.277 45.100 -0.215 0.000 1.047 396 G HN 0.961 nan 8.290 nan 0.000 0.527 397 H N -0.568 118.517 119.070 0.025 0.000 2.319 397 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 397 H C 0.946 176.354 175.328 0.135 0.000 1.092 397 H CA 1.694 57.785 56.048 0.071 0.000 1.302 397 H CB 0.135 29.929 29.762 0.054 0.000 1.373 397 H HN 0.438 nan 8.280 nan 0.000 0.497 398 E N 0.576 120.950 120.200 0.289 0.000 1.861 398 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 398 E C 1.045 177.798 176.600 0.255 0.000 1.137 398 E CA -0.255 56.278 56.400 0.222 0.000 0.944 398 E CB 1.054 30.894 29.700 0.233 0.000 1.092 398 E HN 0.244 nan 8.360 nan 0.000 0.420 399 V N 4.220 124.269 119.914 0.225 0.000 2.252 399 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 399 V C -0.898 175.285 176.094 0.149 0.000 1.056 399 V CA 1.837 64.274 62.300 0.228 0.000 1.022 399 V CB -1.113 30.898 31.823 0.312 0.000 0.641 399 V HN 0.548 nan 8.190 nan 0.000 0.445 400 P HA -0.083 nan 4.420 nan 0.000 0.230 400 P C 1.626 178.950 177.300 0.040 0.000 1.158 400 P CA 0.879 64.006 63.100 0.046 0.000 0.769 400 P CB 0.022 31.724 31.700 0.003 0.000 0.807 401 L N -1.156 120.087 121.223 0.032 0.000 2.102 401 L HA -0.012 4.328 4.340 -0.000 0.000 0.202 401 L C 2.306 179.104 176.870 -0.121 0.000 1.076 401 L CA 1.902 56.712 54.840 -0.050 0.000 0.761 401 L CB -1.195 40.806 42.059 -0.097 0.000 0.921 401 L HN -0.004 nan 8.230 nan 0.000 0.444 402 H N 0.024 119.127 119.070 0.056 0.000 2.403 402 H HA 0.222 4.778 4.556 -0.000 0.000 0.298 402 H C 0.313 175.644 175.328 0.006 0.000 1.059 402 H CA 0.726 56.764 56.048 -0.018 0.000 1.363 402 H CB 0.408 30.124 29.762 -0.077 0.000 1.410 402 H HN 0.186 nan 8.280 nan 0.000 0.528 403 R N 0.255 120.836 120.500 0.136 0.000 2.638 403 R HA 0.180 4.520 4.340 -0.000 0.000 0.261 403 R C -2.234 174.117 176.300 0.084 0.000 1.515 403 R CA -1.569 54.589 56.100 0.097 0.000 1.623 403 R CB 0.939 31.296 30.300 0.095 0.000 1.347 403 R HN 0.179 nan 8.270 nan 0.000 0.705 404 P HA -0.219 nan 4.420 nan 0.000 0.215 404 P C 1.367 178.705 177.300 0.063 0.000 1.163 404 P CA 1.374 64.507 63.100 0.054 0.000 0.894 404 P CB 0.301 32.030 31.700 0.048 0.000 0.791 405 R N -0.459 120.083 120.500 0.070 0.000 2.073 405 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 405 R C 2.350 178.720 176.300 0.118 0.000 1.134 405 R CA 1.651 57.801 56.100 0.083 0.000 0.952 405 R CB -0.448 29.896 30.300 0.073 0.000 0.850 405 R HN 0.096 nan 8.270 nan 0.000 0.433 406 Q N -0.351 119.533 119.800 0.140 0.000 2.167 406 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 406 Q C 1.874 177.990 176.000 0.193 0.000 0.970 406 Q CA 1.565 57.518 55.803 0.249 0.000 0.855 406 Q CB -0.069 28.829 28.738 0.266 0.000 0.911 406 Q HN 0.426 nan 8.270 nan 0.000 0.438 407 A N 0.122 123.003 122.820 0.101 0.000 1.969 407 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 407 A C 1.896 179.493 177.584 0.022 0.000 1.169 407 A CA 1.026 53.068 52.037 0.008 0.000 0.635 407 A CB -0.460 18.534 19.000 -0.009 0.000 0.810 407 A HN 0.362 nan 8.150 nan 0.000 0.445 408 L N -0.295 120.976 121.223 0.081 0.000 2.109 408 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 408 L C 2.355 179.318 176.870 0.156 0.000 1.086 408 L CA 1.478 56.399 54.840 0.135 0.000 0.760 408 L CB -0.498 41.631 42.059 0.116 0.000 0.910 408 L HN 0.150 nan 8.230 nan 0.000 0.437 409 V N -0.463 119.534 119.914 0.139 0.000 2.261 409 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 409 V C 2.510 178.687 176.094 0.140 0.000 1.047 409 V CA 1.752 64.152 62.300 0.167 0.000 1.015 409 V CB -0.790 31.128 31.823 0.157 0.000 0.642 409 V HN 0.503 nan 8.190 nan 0.000 0.446 410 L N -0.221 120.997 121.223 -0.008 0.000 1.997 410 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 410 L C 2.195 179.115 176.870 0.084 0.000 1.074 410 L CA 2.397 57.206 54.840 -0.052 0.000 0.763 410 L CB -1.024 40.924 42.059 -0.185 0.000 0.890 410 L HN 0.328 nan 8.230 nan 0.000 0.434 411 F N 0.398 120.285 119.950 -0.104 0.000 2.069 411 F HA -0.257 4.270 4.527 0.000 0.000 0.298 411 F C 2.561 178.337 175.800 -0.040 0.000 1.113 411 F CA 2.193 60.148 58.000 -0.075 0.000 1.214 411 F CB -0.852 38.108 39.000 -0.066 0.000 0.978 411 F HN 0.305 nan 8.300 nan 0.000 0.474 412 Q N -1.190 118.547 119.800 -0.106 0.000 2.045 412 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 412 Q C 2.229 178.011 176.000 -0.363 0.000 0.991 412 Q CA 2.420 58.045 55.803 -0.297 0.000 0.851 412 Q CB -0.701 27.934 28.738 -0.172 0.000 0.911 412 Q HN 0.493 nan 8.270 nan 0.000 0.418 413 Y N -0.571 119.623 120.300 -0.176 0.000 2.207 413 Y HA -0.269 4.281 4.550 -0.000 0.000 0.287 413 Y C 2.021 177.660 175.900 -0.435 0.000 1.156 413 Y CA 1.527 59.539 58.100 -0.147 0.000 1.182 413 Y CB -0.387 38.122 38.460 0.082 0.000 0.979 413 Y HN 0.201 nan 8.280 nan 0.000 0.521 414 F N -0.082 119.341 119.950 -0.879 0.000 2.113 414 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 414 F C 1.905 177.257 175.800 -0.748 0.000 1.103 414 F CA 1.338 58.495 58.000 -1.404 0.000 1.248 414 F CB -0.708 37.556 39.000 -1.227 0.000 0.999 414 F HN -0.077 nan 8.300 nan 0.000 0.475 415 L N 0.186 120.917 121.223 -0.820 0.000 2.129 415 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 415 L C 2.379 178.899 176.870 -0.583 0.000 1.087 415 L CA 1.663 56.056 54.840 -0.745 0.000 0.757 415 L CB -0.738 40.922 42.059 -0.664 0.000 0.896 415 L HN 0.358 nan 8.230 nan 0.000 0.434 416 Q N -0.733 118.769 119.800 -0.498 0.000 2.302 416 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 416 Q C 1.425 177.267 176.000 -0.263 0.000 0.936 416 Q CA 0.761 56.354 55.803 -0.350 0.000 0.886 416 Q CB 0.339 28.882 28.738 -0.324 0.000 0.986 416 Q HN 0.581 nan 8.270 nan 0.000 0.487 417 G N 1.852 110.488 108.800 -0.273 0.000 2.137 417 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 417 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 417 G C -0.190 174.808 174.900 0.164 0.000 1.002 417 G CA 0.151 45.220 45.100 -0.052 0.000 0.702 417 G HN 0.157 nan 8.290 nan 0.000 0.515 418 K N 0.575 121.103 120.400 0.214 0.000 2.123 418 K HA 0.575 4.895 4.320 -0.000 0.000 0.259 418 K C -2.298 174.656 176.600 0.591 0.000 0.960 418 K CA -2.158 54.323 56.287 0.325 0.000 0.872 418 K CB 1.794 34.434 32.500 0.234 0.000 1.079 418 K HN -0.013 nan 8.250 nan 0.000 0.440 419 P HA 0.107 nan 4.420 nan 0.000 0.274 419 P C -0.527 176.849 177.300 0.127 0.000 1.237 419 P CA -0.365 62.873 63.100 0.229 0.000 0.793 419 P CB 0.497 32.274 31.700 0.129 0.000 0.977 420 M N 2.609 122.147 119.600 -0.103 0.000 2.251 420 M HA 0.122 4.602 4.480 -0.000 0.000 0.343 420 M C -1.854 174.325 176.300 -0.202 0.000 1.245 420 M CA -1.423 53.610 55.300 -0.445 0.000 1.061 420 M CB -1.024 31.088 32.600 -0.814 0.000 1.723 420 M HN 0.234 nan 8.290 nan 0.000 0.449 421 P HA 0.516 nan 4.420 nan 0.000 0.277 421 P C 0.203 177.628 177.300 0.208 0.000 1.271 421 P CA 0.076 63.141 63.100 -0.058 0.000 0.795 421 P CB 0.620 32.257 31.700 -0.105 0.000 1.101 422 G N 0.000 108.894 108.800 0.156 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 45.184 45.100 0.141 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925