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 1aqc_1_A DATA FIRST_RESID 324 DATA SEQUENCE EDLIDGIIFA ANYLGSTQLL SDKTPSKNVR XXQAQEAVSR IKXAQKLXXX DATA SEQUENCE XXXXXXXXXX XXTEVDLFIL TQRIKVLNAD TQETXXDHPL RTISYIADIG DATA SEQUENCE NIVVLXARRR XXXXXXXXXX XXXXXXXXXX XXYKXICHVF ESEDAQLIAQ DATA SEQUENCE SIGQAFSVAY QEFLR 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 324 E HA 0.000 nan 4.350 nan 0.000 0.291 324 E C 0.000 176.562 176.600 -0.064 0.000 1.382 324 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 324 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 325 D N 0.572 120.937 120.400 -0.057 0.000 2.595 325 D HA 0.290 4.930 4.640 -0.000 0.000 0.268 325 D C 0.996 177.248 176.300 -0.081 0.000 1.181 325 D CA -0.790 53.175 54.000 -0.058 0.000 1.085 325 D CB 0.624 41.403 40.800 -0.035 0.000 1.186 325 D HN 0.277 nan 8.370 nan 0.000 0.621 326 L N -0.402 120.781 121.223 -0.066 0.000 2.395 326 L HA 0.085 4.425 4.340 -0.000 0.000 0.218 326 L C 1.461 178.287 176.870 -0.074 0.000 1.130 326 L CA 1.086 55.877 54.840 -0.081 0.000 0.826 326 L CB -0.404 41.625 42.059 -0.051 0.000 0.941 326 L HN 0.414 nan 8.230 nan 0.000 0.451 327 I N -0.707 119.837 120.570 -0.044 0.000 2.333 327 I HA -0.149 4.020 4.170 -0.000 0.000 0.246 327 I C 1.935 178.043 176.117 -0.015 0.000 1.106 327 I CA 0.923 62.213 61.300 -0.017 0.000 1.411 327 I CB -1.220 36.779 38.000 -0.002 0.000 1.082 327 I HN 0.253 nan 8.210 nan 0.000 0.420 328 D N 0.753 121.136 120.400 -0.029 0.000 2.103 328 D HA 0.142 4.782 4.640 -0.000 0.000 0.199 328 D C 1.214 177.485 176.300 -0.050 0.000 0.978 328 D CA 1.369 55.369 54.000 -0.001 0.000 0.829 328 D CB 0.119 40.916 40.800 -0.005 0.000 0.981 328 D HN 0.364 nan 8.370 nan 0.000 0.464 329 G N 0.531 109.197 108.800 -0.224 0.000 2.653 329 G HA2 0.145 4.104 3.960 -0.000 0.000 0.656 329 G HA3 0.145 4.104 3.960 -0.000 0.000 0.656 329 G C -0.770 173.814 174.900 -0.527 0.000 1.419 329 G CA -0.418 44.299 45.100 -0.639 0.000 0.862 329 G HN 0.215 nan 8.290 nan 0.000 0.639 330 I N -0.382 119.878 120.570 -0.516 0.000 2.740 330 I HA 0.925 5.095 4.170 -0.000 0.000 0.303 330 I C 0.001 175.912 176.117 -0.344 0.000 1.044 330 I CA -1.776 59.315 61.300 -0.348 0.000 1.064 330 I CB 2.209 40.050 38.000 -0.265 0.000 1.249 330 I HN 0.770 nan 8.210 nan 0.000 0.433 331 I N 0.924 121.304 120.570 -0.317 0.000 2.569 331 I HA 0.712 4.882 4.170 -0.000 0.000 0.296 331 I C -1.637 174.246 176.117 -0.391 0.000 1.028 331 I CA -0.345 60.836 61.300 -0.197 0.000 1.082 331 I CB 1.826 39.822 38.000 -0.007 0.000 1.264 331 I HN 0.479 nan 8.210 nan 0.000 0.429 332 F N 3.710 123.629 119.950 -0.051 0.000 2.551 332 F HA 0.820 5.347 4.527 -0.000 0.000 0.316 332 F C 0.429 176.209 175.800 -0.033 0.000 1.089 332 F CA -0.840 57.132 58.000 -0.047 0.000 0.915 332 F CB 2.219 41.178 39.000 -0.068 0.000 1.186 332 F HN 0.768 nan 8.300 nan 0.000 0.456 333 A N 1.988 124.907 122.820 0.166 0.000 2.401 333 A HA 0.830 5.150 4.320 -0.000 0.000 0.259 333 A C -0.435 177.217 177.584 0.114 0.000 1.103 333 A CA 0.235 52.335 52.037 0.106 0.000 0.789 333 A CB 0.117 19.165 19.000 0.080 0.000 1.035 333 A HN 1.117 nan 8.150 nan 0.000 0.491 334 A N 2.660 125.542 122.820 0.104 0.000 2.610 334 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 334 A C -1.145 176.551 177.584 0.186 0.000 1.086 334 A CA -0.893 51.223 52.037 0.131 0.000 0.677 334 A CB 1.138 20.190 19.000 0.087 0.000 1.278 334 A HN 0.744 nan 8.150 nan 0.000 0.414 335 N N 0.766 119.605 118.700 0.232 0.000 2.372 335 N HA 0.350 5.090 4.740 -0.000 0.000 0.285 335 N C -1.532 174.184 175.510 0.344 0.000 1.008 335 N CA -0.131 53.060 53.050 0.235 0.000 0.880 335 N CB 1.776 40.345 38.487 0.138 0.000 1.239 335 N HN 0.658 nan 8.380 nan 0.000 0.484 336 Y N 2.205 122.641 120.300 0.227 0.000 2.425 336 Y HA 0.132 4.682 4.550 -0.000 0.000 0.331 336 Y C 0.731 176.629 175.900 -0.004 0.000 1.157 336 Y CA 0.204 58.377 58.100 0.122 0.000 1.372 336 Y CB 0.606 39.147 38.460 0.135 0.000 1.253 336 Y HN 0.526 nan 8.280 nan 0.000 0.536 337 L N 4.475 125.341 121.223 -0.595 0.000 2.609 337 L HA 0.480 4.820 4.340 -0.000 0.000 0.230 337 L C 0.944 177.374 176.870 -0.733 0.000 1.064 337 L CA 0.501 55.045 54.840 -0.493 0.000 0.873 337 L CB 0.137 42.030 42.059 -0.277 0.000 1.139 337 L HN 0.913 nan 8.230 nan 0.000 0.490 338 G N -0.786 107.258 108.800 -1.260 0.000 2.369 338 G HA2 0.190 4.150 3.960 -0.000 0.000 0.293 338 G HA3 0.190 4.150 3.960 -0.000 0.000 0.293 338 G C -1.437 173.202 174.900 -0.435 0.000 1.301 338 G CA -0.509 44.087 45.100 -0.840 0.000 0.913 338 G HN -0.105 nan 8.290 nan 0.000 0.540 339 S N -1.289 114.354 115.700 -0.095 0.000 2.627 339 S HA 0.957 5.427 4.470 -0.000 0.000 0.283 339 S C 0.037 174.612 174.600 -0.042 0.000 1.127 339 S CA 0.044 58.242 58.200 -0.003 0.000 0.863 339 S CB 2.012 65.329 63.200 0.194 0.000 1.121 339 S HN 1.819 nan 8.310 nan 0.000 0.479 340 T N -1.248 113.263 114.554 -0.071 0.000 2.654 340 T HA 0.770 5.120 4.350 -0.000 0.000 0.289 340 T C -1.546 173.114 174.700 -0.067 0.000 1.062 340 T CA -0.859 61.206 62.100 -0.057 0.000 1.041 340 T CB 1.433 70.267 68.868 -0.057 0.000 1.417 340 T HN 0.797 nan 8.240 nan 0.000 0.510 341 Q N 0.006 119.778 119.800 -0.047 0.000 2.615 341 Q HA 0.874 5.213 4.340 -0.000 0.000 0.298 341 Q C -1.456 174.525 176.000 -0.033 0.000 1.023 341 Q CA -1.334 54.444 55.803 -0.041 0.000 0.768 341 Q CB 2.329 31.053 28.738 -0.023 0.000 1.500 341 Q HN 1.087 nan 8.270 nan 0.000 0.441 342 L N -2.795 118.413 121.223 -0.025 0.000 3.020 342 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 342 L C -2.002 174.860 176.870 -0.013 0.000 1.018 342 L CA -1.264 53.562 54.840 -0.023 0.000 0.950 342 L CB 1.348 43.388 42.059 -0.033 0.000 1.510 342 L HN 0.659 nan 8.230 nan 0.000 0.404 343 L N 1.551 122.762 121.223 -0.020 0.000 2.322 343 L HA 0.837 5.177 4.340 -0.000 0.000 0.281 343 L C -0.102 176.744 176.870 -0.039 0.000 1.014 343 L CA -0.334 54.494 54.840 -0.019 0.000 0.815 343 L CB 1.840 43.881 42.059 -0.030 0.000 1.247 343 L HN 0.812 nan 8.230 nan 0.000 0.421 344 S N 0.995 116.672 115.700 -0.039 0.000 2.588 344 S HA 0.473 4.943 4.470 -0.000 0.000 0.275 344 S C -1.167 173.378 174.600 -0.092 0.000 1.130 344 S CA -0.858 57.307 58.200 -0.057 0.000 0.855 344 S CB 1.719 64.896 63.200 -0.038 0.000 1.116 344 S HN 0.554 nan 8.310 nan 0.000 0.472 345 D N 1.836 122.175 120.400 -0.103 0.000 2.384 345 D HA 0.221 4.861 4.640 -0.000 0.000 0.244 345 D C 1.125 177.394 176.300 -0.051 0.000 1.251 345 D CA -0.244 53.673 54.000 -0.138 0.000 0.961 345 D CB 0.498 41.237 40.800 -0.102 0.000 1.116 345 D HN 0.636 nan 8.370 nan 0.000 0.484 346 K N -0.446 119.949 120.400 -0.008 0.000 1.969 346 K HA -0.131 4.189 4.320 -0.000 0.000 0.216 346 K C 0.671 177.308 176.600 0.061 0.000 1.048 346 K CA 1.793 58.179 56.287 0.164 0.000 0.948 346 K CB -0.337 32.304 32.500 0.234 0.000 0.726 346 K HN 0.556 nan 8.250 nan 0.000 0.442 347 T N 2.638 117.201 114.554 0.015 0.000 3.155 347 T HA 0.428 4.778 4.350 -0.000 0.000 0.384 347 T C -2.449 172.230 174.700 -0.036 0.000 1.351 347 T CA -1.860 60.231 62.100 -0.016 0.000 1.198 347 T CB 0.775 69.633 68.868 -0.017 0.000 1.106 347 T HN 0.082 nan 8.240 nan 0.000 0.564 348 P HA 0.436 nan 4.420 nan 0.000 0.276 348 P C 0.343 177.600 177.300 -0.072 0.000 1.261 348 P CA -0.573 62.484 63.100 -0.072 0.000 0.800 348 P CB 0.765 32.405 31.700 -0.101 0.000 1.066 349 S N -0.194 115.467 115.700 -0.065 0.000 2.593 349 S HA 0.107 4.577 4.470 -0.000 0.000 0.269 349 S C 1.219 175.775 174.600 -0.073 0.000 1.334 349 S CA -0.213 57.956 58.200 -0.052 0.000 1.015 349 S CB 0.710 63.887 63.200 -0.039 0.000 0.912 349 S HN 0.563 nan 8.310 nan 0.000 0.541 350 K N 2.166 122.541 120.400 -0.042 0.000 2.063 350 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 350 K C 1.334 177.903 176.600 -0.051 0.000 1.048 350 K CA 2.241 58.510 56.287 -0.029 0.000 0.928 350 K CB -0.706 31.818 32.500 0.039 0.000 0.713 350 K HN 0.650 nan 8.250 nan 0.000 0.442 351 N N 0.595 119.273 118.700 -0.036 0.000 2.188 351 N HA -0.103 4.636 4.740 -0.000 0.000 0.184 351 N C 1.631 177.104 175.510 -0.061 0.000 1.018 351 N CA 1.413 54.444 53.050 -0.033 0.000 0.858 351 N CB -0.070 38.404 38.487 -0.021 0.000 0.989 351 N HN -0.005 nan 8.380 nan 0.000 0.426 352 V N 0.510 120.376 119.914 -0.080 0.000 2.548 352 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 352 V C 1.429 177.433 176.094 -0.150 0.000 1.055 352 V CA 0.854 63.098 62.300 -0.094 0.000 1.065 352 V CB -0.421 31.351 31.823 -0.085 0.000 0.681 352 V HN 0.221 nan 8.190 nan 0.000 0.462 357 A N 1.793 124.619 122.820 0.010 0.000 1.851 357 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 357 A C 1.943 179.549 177.584 0.038 0.000 1.195 357 A CA 2.084 54.167 52.037 0.078 0.000 0.622 357 A CB -0.669 18.448 19.000 0.195 0.000 0.831 357 A HN 0.405 nan 8.150 nan 0.000 0.444 358 Q N -0.943 118.874 119.800 0.028 0.000 2.197 358 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 358 Q C 2.054 178.052 176.000 -0.003 0.000 0.984 358 Q CA 1.687 57.498 55.803 0.012 0.000 0.869 358 Q CB -0.168 28.574 28.738 0.007 0.000 0.906 358 Q HN 0.873 nan 8.270 nan 0.000 0.426 359 E N 0.410 120.604 120.200 -0.011 0.000 2.028 359 E HA -0.159 4.190 4.350 -0.000 0.000 0.190 359 E C 2.000 178.586 176.600 -0.023 0.000 0.984 359 E CA 0.848 57.236 56.400 -0.019 0.000 0.800 359 E CB -0.082 29.602 29.700 -0.026 0.000 0.758 359 E HN 0.342 nan 8.360 nan 0.000 0.448 360 A N 0.563 123.370 122.820 -0.022 0.000 1.917 360 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 360 A C 2.405 179.965 177.584 -0.039 0.000 1.182 360 A CA 1.753 53.769 52.037 -0.034 0.000 0.633 360 A CB -0.865 18.116 19.000 -0.030 0.000 0.819 360 A HN 0.244 nan 8.150 nan 0.000 0.448 361 V N -0.276 119.623 119.914 -0.025 0.000 2.407 361 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 361 V C 2.751 178.827 176.094 -0.030 0.000 1.055 361 V CA 2.253 64.536 62.300 -0.027 0.000 1.049 361 V CB -0.787 31.031 31.823 -0.009 0.000 0.662 361 V HN 0.565 nan 8.190 nan 0.000 0.455 362 S N -0.384 115.301 115.700 -0.025 0.000 2.345 362 S HA -0.148 4.322 4.470 -0.000 0.000 0.220 362 S C 2.119 176.701 174.600 -0.030 0.000 1.031 362 S CA 1.360 59.546 58.200 -0.024 0.000 0.996 362 S CB -0.276 62.911 63.200 -0.020 0.000 0.882 362 S HN 0.535 nan 8.310 nan 0.000 0.445 363 R N 0.570 121.049 120.500 -0.034 0.000 2.096 363 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 363 R C 2.080 178.351 176.300 -0.048 0.000 1.127 363 R CA 1.092 57.170 56.100 -0.038 0.000 0.968 363 R CB -0.465 29.812 30.300 -0.038 0.000 0.861 363 R HN 0.318 nan 8.270 nan 0.000 0.440 364 I N 1.519 122.053 120.570 -0.061 0.000 2.142 364 I HA -0.196 3.973 4.170 -0.000 0.000 0.240 364 I C 1.171 177.249 176.117 -0.065 0.000 1.078 364 I CA 1.359 62.610 61.300 -0.081 0.000 1.343 364 I CB -0.808 37.128 38.000 -0.106 0.000 1.046 364 I HN 0.139 nan 8.210 nan 0.000 0.405 368 Q N 0.032 119.809 119.800 -0.037 0.000 2.435 368 Q HA 0.073 4.413 4.340 -0.000 0.000 0.207 368 Q C 2.005 177.991 176.000 -0.022 0.000 0.956 368 Q CA 1.344 57.127 55.803 -0.033 0.000 0.917 368 Q CB -0.057 28.658 28.738 -0.038 0.000 0.997 368 Q HN 0.686 nan 8.270 nan 0.000 0.497 369 K N 0.086 120.474 120.400 -0.020 0.000 2.329 369 K HA 0.371 4.690 4.320 -0.000 0.000 0.198 369 K C 1.025 177.618 176.600 -0.013 0.000 1.085 369 K CA 0.846 57.124 56.287 -0.015 0.000 0.961 369 K CB -0.773 31.719 32.500 -0.014 0.000 0.971 369 K HN 0.183 nan 8.250 nan 0.000 0.502 387 E N 1.341 121.600 120.200 0.099 0.000 2.604 387 E HA 0.290 4.640 4.350 -0.000 0.000 0.267 387 E C 0.400 177.062 176.600 0.104 0.000 0.970 387 E CA -0.112 56.349 56.400 0.101 0.000 0.956 387 E CB 0.411 30.153 29.700 0.070 0.000 0.939 387 E HN 0.546 nan 8.360 nan 0.000 0.465 388 V N -1.228 118.755 119.914 0.114 0.000 3.188 388 V HA 0.475 4.594 4.120 -0.000 0.000 0.305 388 V C -1.188 174.944 176.094 0.064 0.000 1.232 388 V CA -1.228 61.126 62.300 0.090 0.000 1.043 388 V CB 2.525 34.423 31.823 0.126 0.000 1.068 388 V HN 0.442 nan 8.190 nan 0.000 0.439 389 D N 1.980 122.404 120.400 0.039 0.000 2.308 389 D HA 0.577 5.216 4.640 -0.000 0.000 0.242 389 D C -0.784 175.536 176.300 0.032 0.000 1.059 389 D CA 0.010 54.036 54.000 0.042 0.000 0.830 389 D CB 2.295 43.121 40.800 0.042 0.000 1.161 389 D HN 0.615 nan 8.370 nan 0.000 0.494 390 L N 2.940 124.187 121.223 0.040 0.000 2.264 390 L HA 0.346 4.685 4.340 -0.000 0.000 0.289 390 L C -0.546 176.397 176.870 0.122 0.000 1.044 390 L CA -0.819 54.024 54.840 0.004 0.000 0.807 390 L CB 0.822 42.824 42.059 -0.095 0.000 1.192 390 L HN 0.249 nan 8.230 nan 0.000 0.425 391 F N 5.886 125.809 119.950 -0.045 0.000 2.385 391 F HA 0.561 5.088 4.527 -0.000 0.000 0.360 391 F C -0.360 175.434 175.800 -0.010 0.000 1.122 391 F CA -0.397 57.589 58.000 -0.023 0.000 1.090 391 F CB 0.680 39.656 39.000 -0.040 0.000 1.150 391 F HN 0.201 nan 8.300 nan 0.000 0.472 392 I N 7.705 128.093 120.570 -0.303 0.000 2.545 392 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 392 I C -0.868 175.052 176.117 -0.329 0.000 1.040 392 I CA -0.800 60.381 61.300 -0.199 0.000 1.068 392 I CB 1.886 39.834 38.000 -0.087 0.000 1.251 392 I HN 0.663 nan 8.210 nan 0.000 0.424 393 L N 1.768 122.882 121.223 -0.181 0.000 2.933 393 L HA 0.503 4.842 4.340 -0.000 0.000 0.271 393 L C 0.538 177.392 176.870 -0.026 0.000 1.071 393 L CA -0.753 54.003 54.840 -0.140 0.000 0.938 393 L CB 1.807 43.761 42.059 -0.174 0.000 1.534 393 L HN 0.574 nan 8.230 nan 0.000 0.396 394 T N -3.615 110.941 114.554 0.003 0.000 3.113 394 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 394 T C 0.995 175.744 174.700 0.080 0.000 1.143 394 T CA 1.448 63.579 62.100 0.051 0.000 1.090 394 T CB -0.215 68.683 68.868 0.049 0.000 0.922 394 T HN 0.720 nan 8.240 nan 0.000 0.521 395 Q N 0.461 120.310 119.800 0.081 0.000 2.391 395 Q HA 0.331 4.671 4.340 -0.000 0.000 0.243 395 Q C 0.705 176.776 176.000 0.118 0.000 0.874 395 Q CA -0.068 55.794 55.803 0.099 0.000 0.950 395 Q CB 0.783 29.577 28.738 0.094 0.000 1.103 395 Q HN 0.640 nan 8.270 nan 0.000 0.544 396 R N -0.775 119.809 120.500 0.139 0.000 2.765 396 R HA 0.342 4.682 4.340 -0.000 0.000 0.277 396 R C -1.728 174.683 176.300 0.186 0.000 1.028 396 R CA -0.737 55.460 56.100 0.161 0.000 0.860 396 R CB 0.395 30.782 30.300 0.146 0.000 1.270 396 R HN -0.128 nan 8.270 nan 0.000 0.484 397 I N 1.752 122.435 120.570 0.190 0.000 2.378 397 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 397 I C -0.314 175.890 176.117 0.145 0.000 0.992 397 I CA -0.670 60.739 61.300 0.182 0.000 1.154 397 I CB 1.469 39.591 38.000 0.205 0.000 1.315 397 I HN 0.570 nan 8.210 nan 0.000 0.448 398 K N 4.533 125.033 120.400 0.167 0.000 2.426 398 K HA 0.762 5.081 4.320 -0.000 0.000 0.251 398 K C -1.313 175.291 176.600 0.007 0.000 0.941 398 K CA -0.777 55.529 56.287 0.032 0.000 0.808 398 K CB 3.253 35.710 32.500 -0.071 0.000 1.265 398 K HN 0.229 nan 8.250 nan 0.000 0.432 399 V N 3.893 123.762 119.914 -0.075 0.000 2.443 399 V HA 0.390 4.510 4.120 -0.000 0.000 0.293 399 V C -0.832 175.213 176.094 -0.081 0.000 1.021 399 V CA -0.810 61.447 62.300 -0.072 0.000 0.848 399 V CB 1.147 32.931 31.823 -0.065 0.000 0.998 399 V HN 0.551 nan 8.190 nan 0.000 0.424 400 L N 3.492 124.683 121.223 -0.053 0.000 2.334 400 L HA 0.616 4.955 4.340 -0.000 0.000 0.272 400 L C 0.376 177.230 176.870 -0.027 0.000 1.020 400 L CA -0.687 54.118 54.840 -0.059 0.000 0.812 400 L CB 1.367 43.390 42.059 -0.060 0.000 1.264 400 L HN 0.507 nan 8.230 nan 0.000 0.439 401 N N 1.298 119.982 118.700 -0.027 0.000 2.420 401 N HA 0.097 4.837 4.740 -0.000 0.000 0.262 401 N C 0.832 176.345 175.510 0.005 0.000 1.144 401 N CA 0.346 53.394 53.050 -0.004 0.000 0.952 401 N CB 1.840 40.321 38.487 -0.009 0.000 1.081 401 N HN 0.832 nan 8.380 nan 0.000 0.480 402 A N 4.239 127.072 122.820 0.022 0.000 2.023 402 A HA -0.260 4.059 4.320 -0.000 0.000 0.223 402 A C 1.416 179.007 177.584 0.013 0.000 1.180 402 A CA 1.857 53.908 52.037 0.023 0.000 0.659 402 A CB -0.186 18.836 19.000 0.037 0.000 0.817 402 A HN 0.741 nan 8.150 nan 0.000 0.466 403 D N -1.304 119.103 120.400 0.012 0.000 2.196 403 D HA -0.030 4.610 4.640 -0.000 0.000 0.228 403 D C 2.431 178.729 176.300 -0.002 0.000 1.028 403 D CA 2.418 56.421 54.000 0.006 0.000 0.924 403 D CB -1.073 39.732 40.800 0.009 0.000 1.025 403 D HN 0.498 nan 8.370 nan 0.000 0.438 404 T N -1.379 113.172 114.554 -0.005 0.000 2.897 404 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 404 T C 0.703 175.390 174.700 -0.022 0.000 1.084 404 T CA 1.040 63.132 62.100 -0.013 0.000 1.123 404 T CB -0.117 68.743 68.868 -0.014 0.000 0.865 404 T HN 0.019 nan 8.240 nan 0.000 0.496 405 Q N 0.250 120.035 119.800 -0.024 0.000 2.494 405 Q HA -0.157 4.183 4.340 -0.000 0.000 0.266 405 Q C -0.123 175.844 176.000 -0.055 0.000 1.053 405 Q CA 1.061 56.841 55.803 -0.038 0.000 1.029 405 Q CB -2.160 26.556 28.738 -0.036 0.000 1.423 405 Q HN 0.938 nan 8.270 nan 0.000 0.516 406 E N 0.130 120.300 120.200 -0.050 0.000 2.313 406 E HA 0.279 4.629 4.350 -0.000 0.000 0.276 406 E C -0.080 176.473 176.600 -0.079 0.000 1.031 406 E CA 0.009 56.373 56.400 -0.060 0.000 0.857 406 E CB 0.810 30.482 29.700 -0.046 0.000 1.040 406 E HN 0.098 nan 8.360 nan 0.000 0.408 411 H N 2.660 121.755 119.070 0.042 0.000 2.689 411 H HA 0.510 5.065 4.556 -0.000 0.000 0.346 411 H C -2.334 173.040 175.328 0.077 0.000 1.037 411 H CA -1.813 54.274 56.048 0.065 0.000 1.234 411 H CB 2.185 32.006 29.762 0.098 0.000 1.572 411 H HN -0.009 nan 8.280 nan 0.000 0.524 412 P HA -0.070 nan 4.420 nan 0.000 0.268 412 P C 0.726 178.111 177.300 0.141 0.000 1.204 412 P CA -0.163 63.014 63.100 0.128 0.000 0.768 412 P CB 0.858 32.612 31.700 0.090 0.000 0.842 413 L N 4.569 125.877 121.223 0.140 0.000 2.189 413 L HA -0.224 4.115 4.340 -0.000 0.000 0.214 413 L C 2.141 179.067 176.870 0.092 0.000 1.097 413 L CA 1.851 56.790 54.840 0.166 0.000 0.764 413 L CB -0.399 41.771 42.059 0.185 0.000 0.900 413 L HN 0.325 nan 8.230 nan 0.000 0.436 414 R N -1.263 119.263 120.500 0.043 0.000 2.105 414 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 414 R C 1.996 178.278 176.300 -0.029 0.000 1.135 414 R CA 1.812 57.896 56.100 -0.026 0.000 0.967 414 R CB -0.837 29.447 30.300 -0.027 0.000 0.861 414 R HN 0.616 nan 8.270 nan 0.000 0.442 415 T N -1.255 113.312 114.554 0.021 0.000 3.118 415 T HA 0.098 4.448 4.350 -0.000 0.000 0.260 415 T C 0.817 175.524 174.700 0.012 0.000 1.139 415 T CA 0.214 62.322 62.100 0.014 0.000 1.085 415 T CB 0.049 68.947 68.868 0.050 0.000 0.934 415 T HN -0.113 nan 8.240 nan 0.000 0.518 416 I N 3.406 124.002 120.570 0.043 0.000 2.304 416 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 416 I C 1.344 177.456 176.117 -0.008 0.000 1.018 416 I CA -0.536 60.817 61.300 0.088 0.000 1.260 416 I CB 0.807 38.956 38.000 0.248 0.000 1.390 416 I HN 0.302 nan 8.210 nan 0.000 0.475 417 S N 5.625 121.333 115.700 0.013 0.000 2.441 417 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 417 S C 0.234 174.874 174.600 0.067 0.000 1.043 417 S CA 0.221 58.399 58.200 -0.037 0.000 0.948 417 S CB 0.083 63.282 63.200 -0.002 0.000 0.810 417 S HN 0.608 nan 8.310 nan 0.000 0.504 418 Y N -0.178 120.156 120.300 0.057 0.000 2.609 418 Y HA 0.704 5.253 4.550 -0.000 0.000 0.336 418 Y C -1.853 174.171 175.900 0.207 0.000 1.129 418 Y CA -1.394 56.790 58.100 0.139 0.000 1.040 418 Y CB 1.492 39.986 38.460 0.056 0.000 1.310 418 Y HN 0.140 nan 8.280 nan 0.000 0.460 419 I N 3.536 123.867 120.570 -0.398 0.000 2.692 419 I HA 0.819 4.989 4.170 -0.000 0.000 0.293 419 I C -1.810 173.938 176.117 -0.614 0.000 1.200 419 I CA -0.358 60.770 61.300 -0.287 0.000 1.036 419 I CB 1.606 39.506 38.000 -0.166 0.000 1.258 419 I HN 0.872 nan 8.210 nan 0.000 0.421 420 A N 6.123 128.769 122.820 -0.291 0.000 2.549 420 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 420 A C -1.543 176.003 177.584 -0.063 0.000 1.061 420 A CA -0.692 51.226 52.037 -0.197 0.000 0.690 420 A CB 1.591 20.588 19.000 -0.004 0.000 1.287 420 A HN 0.660 nan 8.150 nan 0.000 0.402 421 D N 1.299 121.664 120.400 -0.059 0.000 2.349 421 D HA 0.477 5.117 4.640 -0.000 0.000 0.232 421 D C -1.245 175.052 176.300 -0.005 0.000 1.071 421 D CA -0.176 53.804 54.000 -0.034 0.000 0.832 421 D CB 1.498 42.260 40.800 -0.064 0.000 1.086 421 D HN 0.164 nan 8.370 nan 0.000 0.504 422 I N 2.588 123.165 120.570 0.013 0.000 2.412 422 I HA 0.364 4.534 4.170 -0.000 0.000 0.279 422 I C 1.244 177.367 176.117 0.010 0.000 1.063 422 I CA 0.216 61.526 61.300 0.018 0.000 1.193 422 I CB 1.111 39.128 38.000 0.027 0.000 1.370 422 I HN 0.856 nan 8.210 nan 0.000 0.479 423 G N 5.715 114.518 108.800 0.004 0.000 2.536 423 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.280 423 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.280 423 G C 0.575 175.475 174.900 -0.000 0.000 1.152 423 G CA 0.677 45.778 45.100 0.002 0.000 0.970 423 G HN 0.784 nan 8.290 nan 0.000 0.549 424 N N 0.670 119.374 118.700 0.006 0.000 2.322 424 N HA 0.303 5.043 4.740 -0.000 0.000 0.194 424 N C 0.623 176.147 175.510 0.023 0.000 1.126 424 N CA 0.254 53.309 53.050 0.010 0.000 0.845 424 N CB 0.348 38.844 38.487 0.014 0.000 0.976 424 N HN 0.557 nan 8.380 nan 0.000 0.475 425 I N 0.894 121.478 120.570 0.024 0.000 2.428 425 I HA 0.323 4.493 4.170 -0.000 0.000 0.296 425 I C -0.081 176.069 176.117 0.055 0.000 0.985 425 I CA -1.176 60.150 61.300 0.043 0.000 1.260 425 I CB 1.488 39.504 38.000 0.027 0.000 1.389 425 I HN -0.162 nan 8.210 nan 0.000 0.484 426 V N 6.126 126.108 119.914 0.112 0.000 2.540 426 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 426 V C -0.162 176.050 176.094 0.196 0.000 1.035 426 V CA -0.719 61.664 62.300 0.139 0.000 0.873 426 V CB 2.389 34.317 31.823 0.176 0.000 0.992 426 V HN 0.436 nan 8.190 nan 0.000 0.428 427 V N 6.051 126.049 119.914 0.140 0.000 2.378 427 V HA 0.517 4.637 4.120 -0.000 0.000 0.288 427 V C -0.270 175.927 176.094 0.172 0.000 1.016 427 V CA -0.362 62.026 62.300 0.147 0.000 0.840 427 V CB 1.469 33.362 31.823 0.116 0.000 0.994 427 V HN 0.661 nan 8.190 nan 0.000 0.431 431 R N 0.204 120.687 120.500 -0.028 0.000 2.700 431 R HA 0.824 5.164 4.340 -0.000 0.000 0.253 431 R C -0.486 175.804 176.300 -0.016 0.000 1.091 431 R CA -0.442 55.641 56.100 -0.028 0.000 1.104 431 R CB 0.775 31.045 30.300 -0.049 0.000 1.202 431 R HN 0.880 nan 8.270 nan 0.000 0.532 432 R N -0.579 119.908 120.500 -0.021 0.000 1.973 432 R HA -0.108 4.232 4.340 -0.000 0.000 0.378 432 R C -1.272 175.035 176.300 0.011 0.000 1.052 432 R CA 0.764 56.861 56.100 -0.006 0.000 0.609 432 R CB -1.084 29.224 30.300 0.014 0.000 2.153 432 R HN 1.019 nan 8.270 nan 0.000 0.471 460 C N 5.029 124.136 119.300 -0.321 0.000 2.319 460 C HA 0.635 5.095 4.460 -0.000 0.000 0.323 460 C C -0.206 174.561 174.990 -0.371 0.000 1.277 460 C CA -0.699 58.141 59.018 -0.297 0.000 1.517 460 C CB 0.254 27.924 27.740 -0.117 0.000 2.206 460 C HN 0.589 nan 8.230 nan 0.000 0.486 461 H N 1.412 120.506 119.070 0.039 0.000 2.458 461 H HA 0.580 5.136 4.556 -0.000 0.000 0.330 461 H C -0.580 174.602 175.328 -0.242 0.000 1.111 461 H CA -0.264 55.762 56.048 -0.037 0.000 1.245 461 H CB 1.511 31.356 29.762 0.139 0.000 1.456 461 H HN 0.393 nan 8.280 nan 0.000 0.488 462 V N 4.794 124.471 119.914 -0.396 0.000 2.540 462 V HA 0.334 4.454 4.120 -0.000 0.000 0.302 462 V C -0.518 175.195 176.094 -0.636 0.000 1.035 462 V CA -0.606 61.476 62.300 -0.363 0.000 0.873 462 V CB 0.950 32.647 31.823 -0.210 0.000 0.992 462 V HN 0.491 nan 8.190 nan 0.000 0.428 463 F N 1.404 121.410 119.950 0.094 0.000 2.639 463 F HA 0.679 5.206 4.527 -0.000 0.000 0.339 463 F C 0.183 176.007 175.800 0.040 0.000 1.071 463 F CA -0.861 57.196 58.000 0.095 0.000 0.994 463 F CB 1.619 40.693 39.000 0.123 0.000 1.341 463 F HN 0.429 nan 8.300 nan 0.000 0.498 464 E N 0.743 121.083 120.200 0.232 0.000 2.256 464 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 464 E C -1.715 174.960 176.600 0.125 0.000 0.877 464 E CA -0.377 56.097 56.400 0.124 0.000 0.757 464 E CB 2.048 31.794 29.700 0.075 0.000 1.183 464 E HN 0.567 nan 8.360 nan 0.000 0.418 465 S N 1.910 117.658 115.700 0.078 0.000 2.556 465 S HA 0.347 4.817 4.470 -0.000 0.000 0.280 465 S C 0.174 174.791 174.600 0.027 0.000 1.141 465 S CA 0.345 58.579 58.200 0.056 0.000 0.883 465 S CB 1.307 64.533 63.200 0.043 0.000 1.103 465 S HN 0.622 nan 8.310 nan 0.000 0.453 466 E N 1.351 121.572 120.200 0.034 0.000 2.418 466 E HA -0.000 4.350 4.350 -0.000 0.000 0.197 466 E C 0.290 176.897 176.600 0.013 0.000 1.026 466 E CA 1.259 57.674 56.400 0.025 0.000 0.862 466 E CB -0.317 29.405 29.700 0.036 0.000 0.799 466 E HN 0.648 nan 8.360 nan 0.000 0.518 467 D N -0.940 119.462 120.400 0.003 0.000 2.525 467 D HA 0.430 5.070 4.640 -0.000 0.000 0.229 467 D C 1.606 177.779 176.300 -0.210 0.000 1.202 467 D CA 0.563 54.527 54.000 -0.061 0.000 0.828 467 D CB 0.507 41.342 40.800 0.058 0.000 1.008 467 D HN 0.372 nan 8.370 nan 0.000 0.493 468 A N 0.339 123.084 122.820 -0.125 0.000 1.908 468 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 468 A C 2.094 179.575 177.584 -0.172 0.000 1.181 468 A CA 1.461 53.419 52.037 -0.133 0.000 0.627 468 A CB -0.175 18.793 19.000 -0.053 0.000 0.818 468 A HN 0.108 nan 8.150 nan 0.000 0.445 469 Q N -0.927 118.791 119.800 -0.136 0.000 2.079 469 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 469 Q C 1.991 177.881 176.000 -0.182 0.000 0.974 469 Q CA 1.050 56.777 55.803 -0.127 0.000 0.840 469 Q CB -0.284 28.408 28.738 -0.077 0.000 0.898 469 Q HN 0.477 nan 8.270 nan 0.000 0.430 470 L N 0.027 121.111 121.223 -0.231 0.000 2.141 470 L HA -0.070 4.269 4.340 -0.000 0.000 0.209 470 L C 1.912 178.453 176.870 -0.548 0.000 1.094 470 L CA 1.453 56.120 54.840 -0.288 0.000 0.763 470 L CB -0.814 41.137 42.059 -0.181 0.000 0.908 470 L HN 0.339 nan 8.230 nan 0.000 0.437 471 I N -0.672 119.452 120.570 -0.744 0.000 2.202 471 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 471 I C 2.618 178.494 176.117 -0.402 0.000 1.091 471 I CA 1.152 62.014 61.300 -0.730 0.000 1.368 471 I CB -0.379 37.270 38.000 -0.585 0.000 1.058 471 I HN 0.182 nan 8.210 nan 0.000 0.410 472 A N 0.210 122.845 122.820 -0.309 0.000 1.877 472 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 472 A C 2.271 179.701 177.584 -0.257 0.000 1.186 472 A CA 1.397 53.276 52.037 -0.263 0.000 0.620 472 A CB -0.596 18.281 19.000 -0.206 0.000 0.822 472 A HN 0.398 nan 8.150 nan 0.000 0.443 473 Q N 0.176 119.852 119.800 -0.207 0.000 2.029 473 Q HA -0.183 4.157 4.340 -0.000 0.000 0.209 473 Q C 2.479 178.377 176.000 -0.171 0.000 0.999 473 Q CA 2.033 57.743 55.803 -0.155 0.000 0.857 473 Q CB -0.934 27.737 28.738 -0.111 0.000 0.926 473 Q HN 0.643 nan 8.270 nan 0.000 0.415 474 S N 0.778 116.373 115.700 -0.175 0.000 2.387 474 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 474 S C 2.043 176.513 174.600 -0.217 0.000 1.035 474 S CA 1.072 59.190 58.200 -0.137 0.000 1.014 474 S CB -0.240 62.926 63.200 -0.057 0.000 0.836 474 S HN 0.304 nan 8.310 nan 0.000 0.466 475 I N 0.928 121.294 120.570 -0.341 0.000 2.406 475 I HA -0.053 4.117 4.170 -0.000 0.000 0.249 475 I C 2.677 178.262 176.117 -0.888 0.000 1.122 475 I CA 0.949 61.904 61.300 -0.575 0.000 1.431 475 I CB -0.762 36.879 38.000 -0.598 0.000 1.087 475 I HN 0.360 nan 8.210 nan 0.000 0.424 476 G N -0.091 108.342 108.800 -0.610 0.000 2.422 476 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 476 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 476 G C 1.574 176.399 174.900 -0.125 0.000 1.146 476 G CA 0.414 45.290 45.100 -0.374 0.000 0.769 476 G HN 0.370 nan 8.290 nan 0.000 0.547 477 Q N -0.011 119.714 119.800 -0.125 0.000 2.123 477 Q HA 0.057 4.397 4.340 -0.000 0.000 0.199 477 Q C 2.832 178.833 176.000 0.001 0.000 0.966 477 Q CA 1.150 56.934 55.803 -0.032 0.000 0.845 477 Q CB -0.230 28.484 28.738 -0.040 0.000 0.907 477 Q HN 0.410 nan 8.270 nan 0.000 0.439 478 A N 0.576 123.357 122.820 -0.065 0.000 1.902 478 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 478 A C 1.707 179.397 177.584 0.177 0.000 1.181 478 A CA 1.204 53.246 52.037 0.009 0.000 0.623 478 A CB -0.830 18.133 19.000 -0.062 0.000 0.818 478 A HN 0.424 nan 8.150 nan 0.000 0.443 479 F N 1.052 121.011 119.950 0.014 0.000 2.043 479 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 479 F C 2.917 178.761 175.800 0.073 0.000 1.121 479 F CA 1.112 59.126 58.000 0.023 0.000 1.199 479 F CB -1.352 37.640 39.000 -0.012 0.000 0.968 479 F HN 0.193 nan 8.300 nan 0.000 0.478 480 S N 0.279 116.150 115.700 0.284 0.000 2.369 480 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 480 S C 2.417 177.139 174.600 0.203 0.000 1.043 480 S CA 1.639 59.974 58.200 0.224 0.000 1.074 480 S CB -0.916 62.373 63.200 0.148 0.000 0.962 480 S HN 0.156 nan 8.310 nan 0.000 0.433 481 V N 2.043 122.047 119.914 0.149 0.000 2.282 481 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 481 V C 2.650 178.824 176.094 0.134 0.000 1.057 481 V CA 1.953 64.322 62.300 0.115 0.000 1.032 481 V CB -1.259 30.613 31.823 0.082 0.000 0.645 481 V HN 0.592 nan 8.190 nan 0.000 0.447 482 A N -1.470 121.449 122.820 0.164 0.000 1.969 482 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 482 A C 2.135 179.840 177.584 0.201 0.000 1.169 482 A CA 1.859 53.993 52.037 0.161 0.000 0.635 482 A CB -0.647 18.444 19.000 0.151 0.000 0.810 482 A HN 0.681 nan 8.150 nan 0.000 0.445 483 Y N -0.279 120.074 120.300 0.088 0.000 2.337 483 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 483 Y C 2.374 178.376 175.900 0.170 0.000 1.123 483 Y CA 1.762 59.922 58.100 0.100 0.000 1.201 483 Y CB -0.051 38.437 38.460 0.047 0.000 1.011 483 Y HN 0.248 nan 8.280 nan 0.000 0.545 484 Q N 0.671 120.480 119.800 0.016 0.000 2.137 484 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 484 Q C 2.029 178.004 176.000 -0.042 0.000 0.960 484 Q CA 1.410 57.162 55.803 -0.086 0.000 0.847 484 Q CB -0.087 28.659 28.738 0.014 0.000 0.915 484 Q HN 0.659 nan 8.270 nan 0.000 0.448 485 E N -0.272 119.953 120.200 0.041 0.000 2.038 485 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 485 E C 1.762 178.392 176.600 0.051 0.000 1.000 485 E CA 1.022 57.453 56.400 0.052 0.000 0.803 485 E CB -0.233 29.524 29.700 0.095 0.000 0.750 485 E HN 0.214 nan 8.360 nan 0.000 0.448 486 F N 1.485 121.391 119.950 -0.074 0.000 2.126 486 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 486 F C 1.957 177.676 175.800 -0.135 0.000 1.096 486 F CA 1.266 59.218 58.000 -0.080 0.000 1.255 486 F CB -0.123 38.847 39.000 -0.051 0.000 0.997 486 F HN -0.067 nan 8.300 nan 0.000 0.479 487 L N 0.211 121.316 121.223 -0.197 0.000 2.005 487 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 487 L C 1.768 178.508 176.870 -0.217 0.000 1.072 487 L CA 1.117 55.789 54.840 -0.280 0.000 0.744 487 L CB -0.876 40.993 42.059 -0.317 0.000 0.895 487 L HN 0.086 nan 8.230 nan 0.000 0.433 488 R N 0.000 120.411 120.500 -0.148 0.000 2.786 488 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 488 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 488 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 488 R HN 0.000 nan 8.270 nan 0.000 0.535