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 1u41_1_D DATA FIRST_RESID 245 DATA SEQUENCE ASNLKIVRMD RTAGCVTGGE EIYLLCDKVQ KDDIQIRFYE EEXXXGVWEG DATA SEQUENCE FGDFSPTDVH RQFGIVFKTP KYKDVNITKP ASVFVQLRRK SDLETSEPKP DATA SEQUENCE FLYYPE 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 245 A HA 0.000 nan 4.320 nan 0.000 0.244 245 A C 0.000 177.575 177.584 -0.016 0.000 1.274 245 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 245 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 246 S N 0.277 115.964 115.700 -0.020 0.000 2.525 246 S HA 0.389 4.859 4.470 0.000 0.000 0.278 246 S C 0.941 175.531 174.600 -0.018 0.000 1.234 246 S CA -0.406 57.781 58.200 -0.022 0.000 1.058 246 S CB 0.410 63.592 63.200 -0.030 0.000 0.983 246 S HN 0.346 nan 8.310 nan 0.000 0.495 247 N N 3.231 121.922 118.700 -0.015 0.000 2.381 247 N HA 0.048 4.788 4.740 0.000 0.000 0.182 247 N C 0.175 175.679 175.510 -0.010 0.000 1.025 247 N CA 0.406 53.452 53.050 -0.007 0.000 0.888 247 N CB -0.577 37.907 38.487 -0.005 0.000 0.965 247 N HN 0.600 nan 8.380 nan 0.000 0.438 248 L N 1.192 122.402 121.223 -0.022 0.000 2.578 248 L HA -0.038 4.302 4.340 0.000 0.000 0.279 248 L C 0.693 177.549 176.870 -0.023 0.000 1.227 248 L CA 0.706 55.528 54.840 -0.029 0.000 0.900 248 L CB 0.104 42.139 42.059 -0.040 0.000 1.144 248 L HN 0.074 nan 8.230 nan 0.000 0.496 249 K N 4.460 124.851 120.400 -0.014 0.000 2.571 249 K HA 0.393 4.713 4.320 0.000 0.000 0.252 249 K C -1.140 175.460 176.600 -0.001 0.000 0.956 249 K CA -0.641 55.642 56.287 -0.007 0.000 0.822 249 K CB 1.338 33.843 32.500 0.009 0.000 1.286 249 K HN 0.429 nan 8.250 nan 0.000 0.439 250 I N 5.410 125.974 120.570 -0.009 0.000 2.363 250 I HA 0.003 4.174 4.170 0.000 0.000 0.292 250 I C 1.348 177.481 176.117 0.028 0.000 1.075 250 I CA -0.384 60.920 61.300 0.005 0.000 1.333 250 I CB 1.145 39.139 38.000 -0.009 0.000 1.415 250 I HN 0.477 nan 8.210 nan 0.000 0.502 251 V N 6.490 126.432 119.914 0.046 0.000 2.346 251 V HA -0.029 4.091 4.120 0.000 0.000 0.244 251 V C 0.888 177.015 176.094 0.055 0.000 1.037 251 V CA 1.348 63.677 62.300 0.049 0.000 1.029 251 V CB -0.589 31.268 31.823 0.057 0.000 0.663 251 V HN 0.891 nan 8.190 nan 0.000 0.454 252 R N -0.927 119.616 120.500 0.072 0.000 2.690 252 R HA 0.608 4.948 4.340 0.000 0.000 0.269 252 R C -1.796 174.573 176.300 0.115 0.000 1.037 252 R CA -0.735 55.415 56.100 0.083 0.000 0.877 252 R CB 1.481 31.823 30.300 0.070 0.000 1.255 252 R HN 0.137 nan 8.270 nan 0.000 0.467 253 M N 1.687 121.365 119.600 0.131 0.000 2.393 253 M HA 0.206 4.686 4.480 0.000 0.000 0.299 253 M C 0.044 176.430 176.300 0.142 0.000 1.103 253 M CA -0.806 54.599 55.300 0.174 0.000 0.910 253 M CB 2.328 35.067 32.600 0.232 0.000 1.659 253 M HN 0.849 nan 8.290 nan 0.000 0.445 254 D N 0.703 121.183 120.400 0.134 0.000 2.263 254 D HA -0.094 4.546 4.640 0.000 0.000 0.208 254 D C 0.131 176.473 176.300 0.070 0.000 0.971 254 D CA 1.303 55.345 54.000 0.069 0.000 0.867 254 D CB 0.215 41.018 40.800 0.005 0.000 0.929 254 D HN 0.214 nan 8.370 nan 0.000 0.492 255 R N -1.044 119.532 120.500 0.126 0.000 2.575 255 R HA 0.462 4.802 4.340 0.000 0.000 0.293 255 R C 0.085 176.525 176.300 0.233 0.000 0.983 255 R CA -0.165 56.019 56.100 0.140 0.000 0.887 255 R CB 1.823 32.212 30.300 0.149 0.000 1.184 255 R HN 0.070 nan 8.270 nan 0.000 0.445 256 T N -1.184 113.436 114.554 0.109 0.000 3.132 256 T HA 0.687 5.037 4.350 0.000 0.000 0.274 256 T C 0.168 174.541 174.700 -0.544 0.000 1.011 256 T CA -0.019 62.108 62.100 0.045 0.000 0.899 256 T CB 0.447 69.337 68.868 0.037 0.000 1.089 256 T HN 0.454 nan 8.240 nan 0.000 0.543 257 A N -0.305 122.169 122.820 -0.578 0.000 2.572 257 A HA 0.960 5.280 4.320 0.000 0.000 0.295 257 A C -0.251 177.054 177.584 -0.465 0.000 1.072 257 A CA -0.498 51.059 52.037 -0.800 0.000 0.691 257 A CB 1.486 20.372 19.000 -0.190 0.000 1.291 257 A HN 0.846 nan 8.150 nan 0.000 0.404 258 G N -1.076 107.331 108.800 -0.655 0.000 2.601 258 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 258 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 258 G C -0.886 173.383 174.900 -1.051 0.000 1.456 258 G CA -0.024 44.783 45.100 -0.488 0.000 0.804 258 G HN 1.514 nan 8.290 nan 0.000 0.499 259 C N 0.552 119.420 119.300 -0.720 0.000 2.644 259 C HA 0.314 4.774 4.460 0.000 0.000 0.417 259 C C 2.338 177.315 174.990 -0.021 0.000 1.304 259 C CA 0.262 59.022 59.018 -0.430 0.000 2.035 259 C CB 0.568 28.306 27.740 -0.003 0.000 2.673 259 C HN 0.983 nan 8.230 nan 0.000 0.602 260 V N 5.088 124.978 119.914 -0.041 0.000 2.546 260 V HA -0.166 3.955 4.120 0.000 0.000 0.254 260 V C 2.295 178.354 176.094 -0.059 0.000 1.076 260 V CA 3.002 65.237 62.300 -0.109 0.000 1.087 260 V CB -0.642 31.139 31.823 -0.071 0.000 0.674 260 V HN 1.119 nan 8.190 nan 0.000 0.470 261 T N -2.310 112.247 114.554 0.005 0.000 2.995 261 T HA 0.307 4.657 4.350 0.000 0.000 0.269 261 T C 1.273 175.997 174.700 0.041 0.000 1.091 261 T CA 1.078 63.190 62.100 0.019 0.000 1.128 261 T CB -0.557 68.332 68.868 0.034 0.000 0.891 261 T HN 1.743 nan 8.240 nan 0.000 0.492 262 G N 0.374 109.220 108.800 0.076 0.000 2.741 262 G HA2 0.298 4.258 3.960 0.000 0.000 0.222 262 G HA3 0.298 4.258 3.960 0.000 0.000 0.222 262 G C 0.680 175.624 174.900 0.074 0.000 1.364 262 G CA 0.082 45.242 45.100 0.100 0.000 0.866 262 G HN 1.715 nan 8.290 nan 0.000 0.555 263 G N -1.279 107.562 108.800 0.070 0.000 2.143 263 G HA2 -0.141 3.819 3.960 0.000 0.000 0.248 263 G HA3 -0.141 3.819 3.960 0.000 0.000 0.248 263 G C 0.173 175.100 174.900 0.045 0.000 0.991 263 G CA 1.493 46.628 45.100 0.060 0.000 0.689 263 G HN 1.205 nan 8.290 nan 0.000 0.522 264 E N 0.288 120.508 120.200 0.034 0.000 2.249 264 E HA 0.421 4.771 4.350 0.000 0.000 0.280 264 E C 0.205 176.776 176.600 -0.048 0.000 1.016 264 E CA -0.542 55.869 56.400 0.018 0.000 0.830 264 E CB 1.347 31.075 29.700 0.045 0.000 1.081 264 E HN 0.468 nan 8.360 nan 0.000 0.395 265 E N 3.325 123.504 120.200 -0.035 0.000 2.331 265 E HA 0.307 4.657 4.350 0.000 0.000 0.272 265 E C -0.895 175.632 176.600 -0.122 0.000 1.036 265 E CA -0.185 56.170 56.400 -0.075 0.000 0.864 265 E CB 0.676 30.397 29.700 0.035 0.000 1.035 265 E HN 0.388 nan 8.360 nan 0.000 0.408 266 I N 3.664 124.054 120.570 -0.301 0.000 2.656 266 I HA 0.184 4.354 4.170 0.000 0.000 0.292 266 I C -1.390 174.743 176.117 0.028 0.000 1.144 266 I CA -0.986 60.194 61.300 -0.200 0.000 1.038 266 I CB 1.482 39.207 38.000 -0.458 0.000 1.244 266 I HN 0.542 nan 8.210 nan 0.000 0.420 267 Y N 5.727 126.010 120.300 -0.028 0.000 2.341 267 Y HA 0.489 5.039 4.550 0.000 0.000 0.340 267 Y C -0.186 175.799 175.900 0.141 0.000 0.997 267 Y CA -0.616 57.523 58.100 0.064 0.000 1.149 267 Y CB 1.289 39.771 38.460 0.036 0.000 1.171 267 Y HN 0.325 nan 8.280 nan 0.000 0.494 268 L N 5.540 126.939 121.223 0.294 0.000 2.325 268 L HA 0.582 4.922 4.340 0.000 0.000 0.281 268 L C -1.525 175.432 176.870 0.144 0.000 1.004 268 L CA -0.559 54.423 54.840 0.238 0.000 0.823 268 L CB 0.724 42.934 42.059 0.252 0.000 1.236 268 L HN 0.536 nan 8.230 nan 0.000 0.415 269 L N 5.626 126.931 121.223 0.137 0.000 2.289 269 L HA 0.561 4.901 4.340 0.000 0.000 0.285 269 L C -0.350 176.581 176.870 0.102 0.000 1.049 269 L CA -0.615 54.300 54.840 0.126 0.000 0.804 269 L CB 1.274 43.409 42.059 0.126 0.000 1.195 269 L HN 0.768 nan 8.230 nan 0.000 0.428 270 C N -0.741 118.629 119.300 0.116 0.000 3.080 270 C HA 0.579 5.039 4.460 0.000 0.000 0.307 270 C C -0.131 174.970 174.990 0.185 0.000 1.311 270 C CA -1.188 57.885 59.018 0.093 0.000 1.533 270 C CB 1.669 29.419 27.740 0.016 0.000 1.970 270 C HN 0.643 nan 8.230 nan 0.000 0.467 271 D N 0.690 121.174 120.400 0.139 0.000 2.352 271 D HA 0.129 4.770 4.640 0.000 0.000 0.238 271 D C -0.048 176.253 176.300 0.003 0.000 1.286 271 D CA 0.230 54.342 54.000 0.185 0.000 0.923 271 D CB 0.512 41.373 40.800 0.101 0.000 1.146 271 D HN 0.685 nan 8.370 nan 0.000 0.471 272 K N 0.499 120.823 120.400 -0.127 0.000 2.472 272 K HA 0.165 4.485 4.320 0.000 0.000 0.280 272 K C -0.564 175.866 176.600 -0.285 0.000 1.028 272 K CA -0.124 55.863 56.287 -0.500 0.000 1.045 272 K CB 0.063 32.327 32.500 -0.394 0.000 0.902 272 K HN 0.248 nan 8.250 nan 0.000 0.478 273 V N 0.847 120.572 119.914 -0.315 0.000 3.040 273 V HA 0.417 4.537 4.120 0.000 0.000 0.312 273 V C -1.139 174.851 176.094 -0.173 0.000 1.115 273 V CA -1.124 61.065 62.300 -0.185 0.000 0.998 273 V CB 1.762 33.500 31.823 -0.142 0.000 1.042 273 V HN 0.862 nan 8.190 nan 0.000 0.433 274 Q N 1.477 121.214 119.800 -0.106 0.000 2.307 274 Q HA 0.385 4.725 4.340 0.000 0.000 0.262 274 Q C 1.098 177.080 176.000 -0.030 0.000 0.961 274 Q CA -0.466 55.292 55.803 -0.075 0.000 0.882 274 Q CB 1.975 30.678 28.738 -0.058 0.000 1.264 274 Q HN 0.953 nan 8.270 nan 0.000 0.446 275 K N 2.012 122.401 120.400 -0.018 0.000 2.218 275 K HA -0.191 4.129 4.320 0.000 0.000 0.205 275 K C 0.022 176.674 176.600 0.088 0.000 1.046 275 K CA 2.203 58.514 56.287 0.039 0.000 0.933 275 K CB 0.042 32.560 32.500 0.030 0.000 0.728 275 K HN 0.593 nan 8.250 nan 0.000 0.454 276 D N -0.746 119.677 120.400 0.038 0.000 2.402 276 D HA 0.025 4.665 4.640 0.000 0.000 0.216 276 D C -0.057 176.249 176.300 0.010 0.000 1.128 276 D CA -0.310 53.706 54.000 0.026 0.000 0.833 276 D CB 0.585 41.386 40.800 0.002 0.000 0.971 276 D HN 0.143 nan 8.370 nan 0.000 0.503 277 D N 0.186 120.595 120.400 0.016 0.000 2.895 277 D HA 0.274 4.914 4.640 0.000 0.000 0.350 277 D C -1.247 175.061 176.300 0.014 0.000 1.389 277 D CA -0.494 53.506 54.000 -0.000 0.000 0.812 277 D CB 0.101 40.891 40.800 -0.018 0.000 1.164 277 D HN 0.172 nan 8.370 nan 0.000 0.455 278 I N 0.848 121.455 120.570 0.062 0.000 2.827 278 I HA 0.388 4.558 4.170 0.000 0.000 0.298 278 I C -1.737 174.501 176.117 0.201 0.000 1.235 278 I CA -0.407 60.950 61.300 0.095 0.000 1.021 278 I CB 1.766 39.806 38.000 0.066 0.000 1.259 278 I HN 0.055 nan 8.210 nan 0.000 0.427 279 Q N 5.969 125.874 119.800 0.174 0.000 2.501 279 Q HA 0.688 5.028 4.340 0.000 0.000 0.288 279 Q C -1.655 174.444 176.000 0.165 0.000 1.051 279 Q CA -0.975 54.983 55.803 0.260 0.000 0.788 279 Q CB 2.614 31.490 28.738 0.231 0.000 1.469 279 Q HN 0.554 nan 8.270 nan 0.000 0.416 280 I N 1.331 122.009 120.570 0.180 0.000 2.382 280 I HA 0.430 4.600 4.170 0.000 0.000 0.285 280 I C -0.564 175.491 176.117 -0.104 0.000 1.007 280 I CA -0.495 60.742 61.300 -0.104 0.000 1.142 280 I CB 1.571 39.319 38.000 -0.419 0.000 1.289 280 I HN 0.468 nan 8.210 nan 0.000 0.453 281 R N 6.586 126.925 120.500 -0.268 0.000 2.310 281 R HA 0.488 4.828 4.340 0.000 0.000 0.324 281 R C -1.486 174.637 176.300 -0.296 0.000 0.955 281 R CA -0.572 55.258 56.100 -0.450 0.000 0.830 281 R CB 0.893 30.892 30.300 -0.501 0.000 1.154 281 R HN 0.295 nan 8.270 nan 0.000 0.458 282 F N 5.513 125.333 119.950 -0.217 0.000 2.410 282 F HA 0.300 4.827 4.527 0.000 0.000 0.348 282 F C -0.088 175.719 175.800 0.010 0.000 1.106 282 F CA 0.002 58.005 58.000 0.004 0.000 1.163 282 F CB 0.759 39.825 39.000 0.111 0.000 1.129 282 F HN 0.423 nan 8.300 nan 0.000 0.516 283 Y N -0.323 120.096 120.300 0.197 0.000 2.625 283 Y HA 0.751 5.301 4.550 0.000 0.000 0.338 283 Y C -1.377 174.788 175.900 0.443 0.000 1.123 283 Y CA -1.804 56.410 58.100 0.190 0.000 1.046 283 Y CB 1.494 39.977 38.460 0.038 0.000 1.299 283 Y HN 0.594 nan 8.280 nan 0.000 0.464 284 E N 1.079 121.612 120.200 0.555 0.000 2.335 284 E HA 0.264 4.614 4.350 0.000 0.000 0.280 284 E C -1.697 175.109 176.600 0.343 0.000 0.918 284 E CA -0.695 55.943 56.400 0.398 0.000 0.765 284 E CB 1.988 31.986 29.700 0.497 0.000 1.218 284 E HN 0.845 nan 8.360 nan 0.000 0.425 285 E N 2.229 122.567 120.200 0.229 0.000 2.338 285 E HA 0.159 4.509 4.350 0.000 0.000 0.272 285 E C -0.623 176.063 176.600 0.143 0.000 1.029 285 E CA -0.092 56.420 56.400 0.186 0.000 0.872 285 E CB 1.269 31.058 29.700 0.150 0.000 1.015 285 E HN 0.332 nan 8.360 nan 0.000 0.417 291 V N 2.079 122.066 119.914 0.121 0.000 2.567 291 V HA 0.520 4.641 4.120 0.000 0.000 0.298 291 V C -0.756 175.450 176.094 0.187 0.000 1.047 291 V CA -0.792 61.605 62.300 0.161 0.000 0.880 291 V CB 1.842 33.736 31.823 0.118 0.000 1.009 291 V HN 0.877 nan 8.190 nan 0.000 0.429 292 W N 5.795 127.147 121.300 0.087 0.000 2.272 292 W HA 0.626 5.286 4.660 0.000 0.000 0.318 292 W C 0.239 176.833 176.519 0.124 0.000 1.255 292 W CA 0.013 57.399 57.345 0.069 0.000 1.200 292 W CB 0.835 30.303 29.460 0.014 0.000 1.170 292 W HN 0.729 nan 8.180 nan 0.000 0.549 293 E N 4.673 124.219 120.200 -1.089 0.000 2.356 293 E HA 0.755 5.105 4.350 0.000 0.000 0.275 293 E C -0.972 174.799 176.600 -1.381 0.000 0.904 293 E CA -1.301 54.429 56.400 -1.115 0.000 0.757 293 E CB 1.739 31.148 29.700 -0.485 0.000 1.232 293 E HN 0.628 nan 8.360 nan 0.000 0.442 294 G N 1.839 109.961 108.800 -1.129 0.000 2.682 294 G HA2 0.590 4.550 3.960 0.000 0.000 0.300 294 G HA3 0.590 4.550 3.960 0.000 0.000 0.300 294 G C -1.697 173.020 174.900 -0.305 0.000 1.391 294 G CA -0.721 44.098 45.100 -0.469 0.000 0.990 294 G HN 0.306 nan 8.290 nan 0.000 0.501 295 F N 0.994 120.974 119.950 0.050 0.000 2.469 295 F HA 0.576 5.103 4.527 0.000 0.000 0.332 295 F C 1.102 177.014 175.800 0.187 0.000 1.103 295 F CA -0.598 57.471 58.000 0.115 0.000 0.979 295 F CB 2.183 41.185 39.000 0.004 0.000 1.137 295 F HN 0.643 nan 8.300 nan 0.000 0.463 296 G N 1.912 110.971 108.800 0.432 0.000 2.353 296 G HA2 0.098 4.058 3.960 0.000 0.000 0.239 296 G HA3 0.098 4.058 3.960 0.000 0.000 0.239 296 G C -0.710 174.444 174.900 0.424 0.000 1.295 296 G CA -0.476 44.925 45.100 0.501 0.000 0.884 296 G HN 0.550 nan 8.290 nan 0.000 0.537 297 D N 1.270 121.939 120.400 0.448 0.000 2.274 297 D HA 0.529 5.169 4.640 0.000 0.000 0.239 297 D C -0.104 176.422 176.300 0.376 0.000 1.104 297 D CA 0.406 54.551 54.000 0.242 0.000 0.840 297 D CB 1.303 42.205 40.800 0.170 0.000 1.100 297 D HN 0.342 nan 8.370 nan 0.000 0.477 298 F N -1.202 118.830 119.950 0.136 0.000 2.741 298 F HA 0.523 5.050 4.527 0.000 0.000 0.311 298 F C -0.896 174.940 175.800 0.059 0.000 1.149 298 F CA -1.038 57.027 58.000 0.109 0.000 0.930 298 F CB 0.808 39.889 39.000 0.134 0.000 1.312 298 F HN -0.022 nan 8.300 nan 0.000 0.450 299 S N 1.233 117.083 115.700 0.249 0.000 2.690 299 S HA 0.473 4.943 4.470 0.000 0.000 0.291 299 S C -2.111 172.646 174.600 0.261 0.000 1.138 299 S CA -1.265 57.020 58.200 0.143 0.000 1.013 299 S CB 1.882 65.137 63.200 0.090 0.000 1.053 299 S HN 0.573 nan 8.310 nan 0.000 0.539 300 P HA -0.136 nan 4.420 nan 0.000 0.216 300 P C 1.522 178.896 177.300 0.123 0.000 1.150 300 P CA 1.438 64.631 63.100 0.155 0.000 0.843 300 P CB -0.444 31.301 31.700 0.076 0.000 0.787 301 T N -4.296 110.319 114.554 0.102 0.000 2.977 301 T HA -0.113 4.237 4.350 0.000 0.000 0.271 301 T C 1.252 176.001 174.700 0.081 0.000 1.105 301 T CA 1.082 63.230 62.100 0.079 0.000 1.116 301 T CB -0.783 68.125 68.868 0.066 0.000 0.878 301 T HN 0.088 nan 8.240 nan 0.000 0.509 302 D N 1.000 121.466 120.400 0.109 0.000 2.347 302 D HA 0.102 4.742 4.640 0.000 0.000 0.213 302 D C 0.208 176.494 176.300 -0.023 0.000 0.985 302 D CA 0.204 54.239 54.000 0.059 0.000 0.879 302 D CB 0.237 41.119 40.800 0.136 0.000 0.919 302 D HN 0.319 nan 8.370 nan 0.000 0.526 303 V N 1.963 121.873 119.914 -0.006 0.000 2.389 303 V HA 0.008 4.128 4.120 0.000 0.000 0.264 303 V C -0.050 176.050 176.094 0.011 0.000 1.049 303 V CA -0.450 61.813 62.300 -0.061 0.000 0.932 303 V CB 0.438 32.224 31.823 -0.063 0.000 1.011 303 V HN 0.096 nan 8.190 nan 0.000 0.475 304 H N 6.974 126.004 119.070 -0.066 0.000 2.705 304 H HA 0.355 4.911 4.556 0.000 0.000 0.291 304 H C 0.843 176.187 175.328 0.027 0.000 1.085 304 H CA -0.510 55.528 56.048 -0.017 0.000 1.357 304 H CB 0.142 29.895 29.762 -0.016 0.000 1.419 304 H HN 0.496 nan 8.280 nan 0.000 0.462 305 R N 4.360 124.611 120.500 -0.415 0.000 3.484 305 R HA -0.308 4.032 4.340 0.000 0.000 0.260 305 R C 0.224 176.429 176.300 -0.159 0.000 1.053 305 R CA 1.274 57.199 56.100 -0.292 0.000 0.703 305 R CB -2.342 27.718 30.300 -0.400 0.000 1.089 305 R HN 1.078 nan 8.270 nan 0.000 0.459 306 Q N -3.804 115.866 119.800 -0.217 0.000 2.282 306 Q HA -0.262 4.078 4.340 0.000 0.000 0.182 306 Q C 0.147 175.803 176.000 -0.573 0.000 0.609 306 Q CA 1.972 57.529 55.803 -0.409 0.000 1.397 306 Q CB -1.475 26.922 28.738 -0.567 0.000 1.458 306 Q HN 0.444 nan 8.270 nan 0.000 0.852 307 F N -0.409 119.506 119.950 -0.057 0.000 2.746 307 F HA 0.482 5.009 4.527 0.000 0.000 0.320 307 F C 1.097 176.907 175.800 0.016 0.000 1.097 307 F CA 0.536 58.525 58.000 -0.018 0.000 1.195 307 F CB 1.959 40.954 39.000 -0.009 0.000 1.056 307 F HN 0.085 nan 8.300 nan 0.000 0.562 308 G N 0.455 109.337 108.800 0.135 0.000 2.720 308 G HA2 0.672 4.632 3.960 0.000 0.000 0.295 308 G HA3 0.672 4.632 3.960 0.000 0.000 0.295 308 G C -1.673 173.211 174.900 -0.026 0.000 1.437 308 G CA -0.522 44.634 45.100 0.094 0.000 0.886 308 G HN -0.044 nan 8.290 nan 0.000 0.509 309 I N 0.984 121.503 120.570 -0.085 0.000 2.512 309 I HA 0.314 4.484 4.170 0.000 0.000 0.287 309 I C -0.532 175.521 176.117 -0.106 0.000 1.069 309 I CA -1.075 60.097 61.300 -0.214 0.000 1.056 309 I CB 2.376 40.121 38.000 -0.425 0.000 1.229 309 I HN 0.140 nan 8.210 nan 0.000 0.429 310 V N 6.984 126.782 119.914 -0.194 0.000 2.364 310 V HA 0.439 4.559 4.120 0.000 0.000 0.272 310 V C -0.295 175.861 176.094 0.104 0.000 1.036 310 V CA -0.279 61.900 62.300 -0.202 0.000 0.880 310 V CB 0.567 32.113 31.823 -0.461 0.000 0.991 310 V HN 0.586 nan 8.190 nan 0.000 0.460 311 F N 3.485 123.445 119.950 0.017 0.000 2.675 311 F HA 0.830 5.357 4.527 0.000 0.000 0.324 311 F C -0.773 175.129 175.800 0.170 0.000 1.106 311 F CA -1.498 56.601 58.000 0.165 0.000 0.970 311 F CB 1.585 40.744 39.000 0.265 0.000 1.385 311 F HN 0.084 nan 8.300 nan 0.000 0.489 312 K N 1.640 122.183 120.400 0.238 0.000 2.244 312 K HA 0.343 4.663 4.320 0.000 0.000 0.260 312 K C -0.566 176.159 176.600 0.208 0.000 0.951 312 K CA -0.470 55.868 56.287 0.086 0.000 0.826 312 K CB 1.723 34.295 32.500 0.120 0.000 1.108 312 K HN 0.936 nan 8.250 nan 0.000 0.433 313 T N 0.553 115.131 114.554 0.040 0.000 2.926 313 T HA 0.203 4.553 4.350 0.000 0.000 0.307 313 T C -1.994 172.733 174.700 0.044 0.000 1.059 313 T CA -1.145 60.961 62.100 0.010 0.000 1.122 313 T CB 0.368 69.171 68.868 -0.108 0.000 0.972 313 T HN 0.310 nan 8.240 nan 0.000 0.545 314 P HA 0.257 nan 4.420 nan 0.000 0.276 314 P C -0.441 176.937 177.300 0.130 0.000 1.244 314 P CA -0.818 62.335 63.100 0.089 0.000 0.801 314 P CB 0.775 32.540 31.700 0.109 0.000 1.006 315 K N 1.898 122.369 120.400 0.119 0.000 2.451 315 K HA -0.023 4.297 4.320 0.000 0.000 0.280 315 K C -0.157 176.473 176.600 0.050 0.000 1.020 315 K CA -0.155 56.166 56.287 0.057 0.000 1.008 315 K CB -0.147 32.381 32.500 0.047 0.000 0.917 315 K HN 0.351 nan 8.250 nan 0.000 0.478 316 Y N 3.845 123.851 120.300 -0.491 0.000 2.426 316 Y HA -0.060 4.490 4.550 0.000 0.000 0.344 316 Y C 1.369 176.915 175.900 -0.589 0.000 1.256 316 Y CA 0.072 57.655 58.100 -0.863 0.000 1.451 316 Y CB 0.922 38.549 38.460 -1.388 0.000 1.342 316 Y HN 0.744 nan 8.280 nan 0.000 0.600 317 K N 1.047 120.278 120.400 -1.949 0.000 2.113 317 K HA -0.207 4.114 4.320 0.000 0.000 0.208 317 K C -0.404 175.725 176.600 -0.784 0.000 1.047 317 K CA 2.124 57.623 56.287 -1.313 0.000 0.928 317 K CB -0.069 31.396 32.500 -1.725 0.000 0.716 317 K HN 0.583 nan 8.250 nan 0.000 0.446 318 D N 0.144 120.031 120.400 -0.855 0.000 2.476 318 D HA 0.047 4.687 4.640 0.000 0.000 0.251 318 D C 0.017 176.264 176.300 -0.088 0.000 1.291 318 D CA -0.557 53.246 54.000 -0.328 0.000 0.939 318 D CB 2.055 42.706 40.800 -0.248 0.000 1.221 318 D HN -0.091 nan 8.370 nan 0.000 0.567 319 V N 4.039 123.908 119.914 -0.075 0.000 3.026 319 V HA -0.072 4.048 4.120 0.000 0.000 0.265 319 V C 0.788 176.881 176.094 -0.001 0.000 1.121 319 V CA 1.345 63.631 62.300 -0.023 0.000 1.142 319 V CB -0.359 31.447 31.823 -0.028 0.000 0.730 319 V HN 0.520 nan 8.190 nan 0.000 0.503 320 N N 0.500 119.197 118.700 -0.006 0.000 2.214 320 N HA 0.208 4.948 4.740 0.000 0.000 0.214 320 N C 0.597 176.113 175.510 0.011 0.000 1.132 320 N CA 0.017 53.068 53.050 0.001 0.000 0.856 320 N CB 0.113 38.596 38.487 -0.008 0.000 1.020 320 N HN 0.662 nan 8.380 nan 0.000 0.509 321 I N -1.178 119.407 120.570 0.026 0.000 2.932 321 I HA -0.025 4.146 4.170 0.000 0.000 0.295 321 I C 0.756 176.882 176.117 0.016 0.000 1.227 321 I CA 0.395 61.711 61.300 0.027 0.000 1.429 321 I CB 0.505 38.528 38.000 0.038 0.000 1.339 321 I HN -0.240 nan 8.210 nan 0.000 0.589 322 T N 3.989 118.549 114.554 0.011 0.000 3.014 322 T HA 0.098 4.448 4.350 0.000 0.000 0.250 322 T C 0.334 175.038 174.700 0.007 0.000 1.060 322 T CA 0.295 62.400 62.100 0.009 0.000 1.040 322 T CB -0.076 68.795 68.868 0.004 0.000 0.971 322 T HN 0.778 nan 8.240 nan 0.000 0.497 323 K N 1.311 121.712 120.400 0.001 0.000 2.426 323 K HA 0.600 4.920 4.320 0.000 0.000 0.251 323 K C -3.450 173.140 176.600 -0.017 0.000 0.941 323 K CA -2.434 53.850 56.287 -0.004 0.000 0.808 323 K CB 1.538 34.032 32.500 -0.009 0.000 1.265 323 K HN -0.279 nan 8.250 nan 0.000 0.432 324 P HA -0.088 nan 4.420 nan 0.000 0.263 324 P C -1.123 176.129 177.300 -0.080 0.000 1.168 324 P CA 0.218 63.300 63.100 -0.029 0.000 0.759 324 P CB 0.466 32.160 31.700 -0.009 0.000 0.782 325 A N 2.940 125.665 122.820 -0.159 0.000 2.273 325 A HA 0.468 4.788 4.320 0.000 0.000 0.315 325 A C 0.044 177.538 177.584 -0.148 0.000 1.256 325 A CA -0.361 51.565 52.037 -0.186 0.000 0.851 325 A CB 0.418 19.197 19.000 -0.369 0.000 1.172 325 A HN 0.410 nan 8.150 nan 0.000 0.508 326 S N 1.396 117.036 115.700 -0.100 0.000 2.481 326 S HA 0.442 4.912 4.470 0.000 0.000 0.276 326 S C 0.514 175.064 174.600 -0.083 0.000 1.247 326 S CA -0.206 57.939 58.200 -0.091 0.000 1.053 326 S CB 0.557 63.691 63.200 -0.110 0.000 0.925 326 S HN 1.331 nan 8.310 nan 0.000 0.491 327 V N 0.682 120.599 119.914 0.006 0.000 3.181 327 V HA 0.784 4.904 4.120 0.000 0.000 0.314 327 V C -0.969 175.093 176.094 -0.053 0.000 1.173 327 V CA -1.085 61.233 62.300 0.032 0.000 1.052 327 V CB 1.037 33.095 31.823 0.393 0.000 1.123 327 V HN 0.527 nan 8.190 nan 0.000 0.454 328 F N 0.245 120.090 119.950 -0.175 0.000 2.432 328 F HA 0.830 5.357 4.527 0.000 0.000 0.329 328 F C 0.194 175.799 175.800 -0.325 0.000 1.076 328 F CA -1.093 56.682 58.000 -0.375 0.000 1.018 328 F CB 1.875 40.287 39.000 -0.980 0.000 1.201 328 F HN 0.511 nan 8.300 nan 0.000 0.489 329 V N 3.357 123.247 119.914 -0.040 0.000 2.709 329 V HA 0.626 4.746 4.120 0.000 0.000 0.308 329 V C -1.322 174.684 176.094 -0.147 0.000 1.062 329 V CA -0.243 61.850 62.300 -0.345 0.000 0.901 329 V CB 1.812 33.169 31.823 -0.775 0.000 1.003 329 V HN 0.892 nan 8.190 nan 0.000 0.425 330 Q N 5.233 124.952 119.800 -0.134 0.000 2.501 330 Q HA 0.653 4.993 4.340 0.000 0.000 0.288 330 Q C -1.871 174.039 176.000 -0.150 0.000 1.051 330 Q CA -1.019 54.729 55.803 -0.092 0.000 0.788 330 Q CB 2.469 31.208 28.738 0.003 0.000 1.469 330 Q HN 0.644 nan 8.270 nan 0.000 0.416 331 L N 1.362 122.515 121.223 -0.117 0.000 2.395 331 L HA 0.581 4.921 4.340 0.000 0.000 0.269 331 L C 0.081 176.909 176.870 -0.070 0.000 1.133 331 L CA -0.488 54.293 54.840 -0.098 0.000 0.812 331 L CB 1.025 43.034 42.059 -0.083 0.000 1.125 331 L HN 0.631 nan 8.230 nan 0.000 0.452 332 R N 2.592 123.071 120.500 -0.034 0.000 2.574 332 R HA 0.412 4.752 4.340 0.000 0.000 0.288 332 R C -1.086 175.214 176.300 -0.001 0.000 1.004 332 R CA -0.872 55.216 56.100 -0.020 0.000 0.895 332 R CB 1.820 32.122 30.300 0.002 0.000 1.191 332 R HN 0.597 nan 8.270 nan 0.000 0.444 333 R N 2.944 123.433 120.500 -0.017 0.000 2.297 333 R HA 0.173 4.513 4.340 0.000 0.000 0.308 333 R C 0.367 176.657 176.300 -0.017 0.000 1.029 333 R CA -0.096 55.994 56.100 -0.017 0.000 0.929 333 R CB 0.983 31.266 30.300 -0.028 0.000 1.046 333 R HN 0.616 nan 8.270 nan 0.000 0.461 334 K N 0.914 121.304 120.400 -0.017 0.000 2.155 334 K HA -0.105 4.215 4.320 0.000 0.000 0.203 334 K C 1.882 178.463 176.600 -0.032 0.000 1.052 334 K CA 1.643 57.912 56.287 -0.029 0.000 0.948 334 K CB 0.188 32.664 32.500 -0.040 0.000 0.728 334 K HN 0.696 nan 8.250 nan 0.000 0.448 335 S N 1.731 117.414 115.700 -0.029 0.000 2.348 335 S HA -0.164 4.306 4.470 0.000 0.000 0.221 335 S C 1.469 176.052 174.600 -0.028 0.000 1.033 335 S CA 1.627 59.810 58.200 -0.029 0.000 1.010 335 S CB -0.307 62.876 63.200 -0.027 0.000 0.891 335 S HN 0.421 nan 8.310 nan 0.000 0.442 336 D N 0.578 120.961 120.400 -0.028 0.000 2.469 336 D HA 0.223 4.863 4.640 0.000 0.000 0.215 336 D C 0.762 177.044 176.300 -0.029 0.000 1.154 336 D CA -0.193 53.791 54.000 -0.027 0.000 0.832 336 D CB -0.614 40.171 40.800 -0.026 0.000 1.008 336 D HN 0.453 nan 8.370 nan 0.000 0.506 337 L N -0.217 120.988 121.223 -0.030 0.000 4.429 337 L HA -0.219 4.121 4.340 0.000 0.000 0.422 337 L C 0.025 176.871 176.870 -0.040 0.000 1.149 337 L CA 0.678 55.498 54.840 -0.034 0.000 0.972 337 L CB -1.806 40.232 42.059 -0.035 0.000 2.059 337 L HN 0.166 nan 8.230 nan 0.000 0.870 338 E N 0.954 121.131 120.200 -0.038 0.000 2.415 338 E HA 0.265 4.615 4.350 0.000 0.000 0.262 338 E C 0.736 177.306 176.600 -0.051 0.000 1.038 338 E CA 0.896 57.271 56.400 -0.042 0.000 0.921 338 E CB 0.793 30.471 29.700 -0.036 0.000 0.950 338 E HN 0.297 nan 8.360 nan 0.000 0.438 339 T N -1.140 113.377 114.554 -0.061 0.000 2.907 339 T HA 0.418 4.768 4.350 0.000 0.000 0.292 339 T C 0.124 174.784 174.700 -0.066 0.000 1.043 339 T CA -1.042 61.014 62.100 -0.073 0.000 1.003 339 T CB 1.589 70.393 68.868 -0.107 0.000 1.084 339 T HN 0.398 nan 8.240 nan 0.000 0.483 340 S N 1.245 116.905 115.700 -0.067 0.000 2.624 340 S HA 0.323 4.793 4.470 0.000 0.000 0.263 340 S C 0.172 174.729 174.600 -0.072 0.000 1.287 340 S CA -0.793 57.371 58.200 -0.060 0.000 0.990 340 S CB 0.099 63.265 63.200 -0.057 0.000 0.950 340 S HN 0.786 nan 8.310 nan 0.000 0.561 341 E N 1.962 122.122 120.200 -0.067 0.000 2.422 341 E HA 0.236 4.586 4.350 0.000 0.000 0.260 341 E C -2.054 174.477 176.600 -0.116 0.000 1.108 341 E CA -1.307 55.039 56.400 -0.090 0.000 0.943 341 E CB 0.227 29.886 29.700 -0.068 0.000 0.961 341 E HN 0.537 nan 8.360 nan 0.000 0.443 342 P HA 0.223 nan 4.420 nan 0.000 0.279 342 P C -0.625 176.594 177.300 -0.135 0.000 1.252 342 P CA -0.415 62.532 63.100 -0.254 0.000 0.811 342 P CB 1.107 32.350 31.700 -0.762 0.000 1.035 343 K N 1.475 121.859 120.400 -0.027 0.000 2.267 343 K HA 0.505 4.825 4.320 0.000 0.000 0.246 343 K C -2.401 174.340 176.600 0.236 0.000 0.954 343 K CA -2.243 54.093 56.287 0.082 0.000 0.824 343 K CB 1.539 34.080 32.500 0.068 0.000 1.167 343 K HN 0.365 nan 8.250 nan 0.000 0.431 344 P HA 0.290 nan 4.420 nan 0.000 0.277 344 P C -0.965 176.481 177.300 0.243 0.000 1.240 344 P CA -0.229 63.013 63.100 0.235 0.000 0.798 344 P CB 0.552 32.333 31.700 0.134 0.000 0.979 345 F N 2.376 122.345 119.950 0.032 0.000 2.608 345 F HA 0.503 5.030 4.527 0.000 0.000 0.309 345 F C -1.828 173.932 175.800 -0.068 0.000 1.103 345 F CA -1.160 56.847 58.000 0.013 0.000 0.954 345 F CB 1.784 40.844 39.000 0.100 0.000 1.267 345 F HN 0.098 nan 8.300 nan 0.000 0.444 346 L N 6.196 126.965 121.223 -0.757 0.000 2.319 346 L HA 0.502 4.842 4.340 0.000 0.000 0.281 346 L C -1.836 174.670 176.870 -0.607 0.000 1.005 346 L CA -0.431 54.128 54.840 -0.469 0.000 0.828 346 L CB 0.603 42.487 42.059 -0.291 0.000 1.227 346 L HN 0.511 nan 8.230 nan 0.000 0.415 347 Y N 5.271 125.382 120.300 -0.316 0.000 2.327 347 Y HA 0.422 4.973 4.550 0.000 0.000 0.336 347 Y C -0.377 175.308 175.900 -0.357 0.000 1.035 347 Y CA -0.049 57.801 58.100 -0.416 0.000 1.165 347 Y CB 0.594 38.718 38.460 -0.561 0.000 1.181 347 Y HN 0.551 nan 8.280 nan 0.000 0.494 348 Y N 2.599 122.896 120.300 -0.006 0.000 2.487 348 Y HA 0.759 5.309 4.550 0.000 0.000 0.337 348 Y C -2.901 172.989 175.900 -0.016 0.000 1.076 348 Y CA -4.508 53.566 58.100 -0.044 0.000 1.115 348 Y CB 0.128 38.552 38.460 -0.059 0.000 1.235 348 Y HN 0.386 nan 8.280 nan 0.000 0.468 349 P HA -0.022 nan 4.420 nan 0.000 0.267 349 P C -0.070 177.336 177.300 0.178 0.000 1.201 349 P CA -0.041 63.132 63.100 0.122 0.000 0.775 349 P CB 0.706 32.452 31.700 0.076 0.000 0.854 350 E N 0.000 120.264 120.200 0.107 0.000 2.725 350 E HA 0.000 4.350 4.350 0.000 0.000 0.291 350 E CA 0.000 56.461 56.400 0.102 0.000 0.976 350 E CB 0.000 29.735 29.700 0.059 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440