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 3h82_1_B DATA FIRST_RESID 355 DATA SEQUENCE LNVCQPTRFI SRHNIEGIFT FVDHRCVATV GYQPQELLGK NIVEFCHPED DATA SEQUENCE QQLLRDSFQQ VVKLKGQVLS VMFRFRSKNQ EWLWMRTSSF TFQNPYSDEI DATA SEQUENCE EYIICTNTNV KNS 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 355 L HA 0.000 nan 4.340 nan 0.000 0.249 355 L C 0.000 176.874 176.870 0.007 0.000 1.165 355 L CA 0.000 54.844 54.840 0.006 0.000 0.813 355 L CB 0.000 42.062 42.059 0.005 0.000 0.961 356 N N 1.282 119.986 118.700 0.007 0.000 2.518 356 N HA 0.482 5.276 4.740 0.090 0.000 0.266 356 N C -1.033 174.482 175.510 0.008 0.000 1.196 356 N CA -0.095 52.960 53.050 0.008 0.000 0.947 356 N CB 2.678 41.169 38.487 0.008 0.000 1.098 356 N HN 0.223 nan 8.380 nan 0.000 0.450 357 V N 1.867 121.787 119.914 0.010 0.000 3.078 357 V HA 0.223 4.397 4.120 0.090 0.000 0.311 357 V C -0.606 175.495 176.094 0.011 0.000 1.138 357 V CA -0.831 61.475 62.300 0.010 0.000 1.007 357 V CB 2.128 33.957 31.823 0.010 0.000 1.045 357 V HN 0.823 nan 8.190 nan 0.000 0.432 358 C N 5.072 124.379 119.300 0.011 0.000 2.624 358 C HA 0.334 4.848 4.460 0.090 0.000 0.397 358 C C 0.609 175.608 174.990 0.015 0.000 1.331 358 C CA -0.327 58.698 59.018 0.013 0.000 1.716 358 C CB -0.876 26.871 27.740 0.012 0.000 2.452 358 C HN 0.890 nan 8.230 nan 0.000 0.586 359 Q N 6.225 126.035 119.800 0.017 0.000 2.297 359 Q HA 0.219 4.613 4.340 0.090 0.000 0.267 359 Q C -1.964 174.050 176.000 0.023 0.000 1.006 359 Q CA -0.878 54.938 55.803 0.021 0.000 0.896 359 Q CB 0.525 29.277 28.738 0.024 0.000 1.186 359 Q HN 0.605 nan 8.270 nan 0.000 0.392 360 P HA -0.034 nan 4.420 nan 0.000 0.269 360 P C -0.638 176.683 177.300 0.035 0.000 1.209 360 P CA -0.076 63.040 63.100 0.028 0.000 0.776 360 P CB 0.495 32.211 31.700 0.027 0.000 0.876 361 T N 0.912 115.489 114.554 0.037 0.000 2.780 361 T HA 0.630 5.034 4.350 0.090 0.000 0.294 361 T C -0.053 174.688 174.700 0.068 0.000 0.949 361 T CA -0.759 61.370 62.100 0.048 0.000 1.074 361 T CB 0.427 69.317 68.868 0.036 0.000 0.910 361 T HN 0.639 nan 8.240 nan 0.000 0.501 362 R N 1.676 122.235 120.500 0.099 0.000 2.692 362 R HA 0.735 5.129 4.340 0.090 0.000 0.269 362 R C -1.701 174.731 176.300 0.219 0.000 1.030 362 R CA -1.236 54.931 56.100 0.111 0.000 0.882 362 R CB 1.200 31.523 30.300 0.038 0.000 1.250 362 R HN 0.659 nan 8.270 nan 0.000 0.465 363 F N -0.236 119.715 119.950 0.001 0.000 2.645 363 F HA 0.688 5.256 4.527 0.067 0.000 0.310 363 F C -1.405 174.432 175.800 0.061 0.000 1.102 363 F CA -1.522 56.484 58.000 0.010 0.000 0.952 363 F CB 1.222 40.192 39.000 -0.050 0.000 1.326 363 F HN 0.366 nan 8.300 nan 0.000 0.456 364 I N 2.461 123.133 120.570 0.169 0.000 2.428 364 I HA 0.618 4.842 4.170 0.090 0.000 0.296 364 I C -0.171 176.091 176.117 0.243 0.000 0.985 364 I CA -0.406 60.980 61.300 0.143 0.000 1.260 364 I CB 1.938 40.097 38.000 0.265 0.000 1.389 364 I HN 0.857 nan 8.210 nan 0.000 0.484 365 S N 5.569 121.408 115.700 0.233 0.000 2.588 365 S HA 0.693 5.217 4.470 0.090 0.000 0.275 365 S C -0.811 173.976 174.600 0.313 0.000 1.130 365 S CA -1.032 57.361 58.200 0.322 0.000 0.855 365 S CB 2.365 65.873 63.200 0.513 0.000 1.116 365 S HN 0.661 nan 8.310 nan 0.000 0.472 366 R N 0.565 121.210 120.500 0.242 0.000 2.711 366 R HA 0.572 4.966 4.340 0.090 0.000 0.284 366 R C -1.262 174.919 176.300 -0.199 0.000 0.968 366 R CA -0.544 55.627 56.100 0.119 0.000 0.924 366 R CB 1.113 31.456 30.300 0.073 0.000 1.162 366 R HN 0.913 nan 8.270 nan 0.000 0.465 367 H N 1.523 120.582 119.070 -0.018 0.000 2.851 367 H HA 0.160 4.770 4.556 0.089 0.000 0.372 367 H C -0.512 174.772 175.328 -0.073 0.000 1.158 367 H CA -1.106 54.868 56.048 -0.124 0.000 1.159 367 H CB 1.936 31.504 29.762 -0.324 0.000 1.757 367 H HN 0.709 nan 8.280 nan 0.000 0.546 368 N N 1.303 120.009 118.700 0.010 0.000 2.317 368 N HA -0.045 4.749 4.740 0.090 0.000 0.245 368 N C 0.953 176.415 175.510 -0.080 0.000 1.294 368 N CA -0.428 52.626 53.050 0.006 0.000 0.924 368 N CB 0.885 39.376 38.487 0.005 0.000 1.186 368 N HN 0.401 nan 8.380 nan 0.000 0.495 369 I N -0.260 120.276 120.570 -0.057 0.000 2.567 369 I HA -0.143 4.081 4.170 0.090 0.000 0.257 369 I C 1.387 177.405 176.117 -0.166 0.000 1.184 369 I CA 1.201 62.443 61.300 -0.098 0.000 1.451 369 I CB -1.379 36.611 38.000 -0.016 0.000 1.089 369 I HN 0.551 nan 8.210 nan 0.000 0.441 370 E N 0.511 120.636 120.200 -0.125 0.000 2.285 370 E HA 0.076 4.480 4.350 0.090 0.000 0.194 370 E C 1.803 178.276 176.600 -0.212 0.000 0.997 370 E CA 0.907 57.267 56.400 -0.067 0.000 0.845 370 E CB -0.340 29.353 29.700 -0.012 0.000 0.782 370 E HN 0.477 nan 8.360 nan 0.000 0.491 371 G N -0.344 108.179 108.800 -0.460 0.000 2.184 371 G HA2 -0.186 3.828 3.960 0.090 0.000 0.206 371 G HA3 -0.186 3.828 3.960 0.090 0.000 0.206 371 G C 0.012 174.835 174.900 -0.128 0.000 0.995 371 G CA -0.207 44.503 45.100 -0.651 0.000 0.651 371 G HN 0.104 nan 8.290 nan 0.000 0.511 372 I N 1.786 122.332 120.570 -0.039 0.000 2.598 372 I HA 0.244 4.469 4.170 0.090 0.000 0.284 372 I C 0.939 177.048 176.117 -0.014 0.000 1.140 372 I CA -0.593 60.735 61.300 0.046 0.000 1.420 372 I CB -0.557 37.472 38.000 0.048 0.000 1.387 372 I HN 0.038 nan 8.210 nan 0.000 0.553 373 F N 4.852 124.768 119.950 -0.056 0.000 2.571 373 F HA -0.013 4.565 4.527 0.085 0.000 0.384 373 F C 1.742 177.433 175.800 -0.182 0.000 1.058 373 F CA 0.283 58.093 58.000 -0.316 0.000 1.200 373 F CB 0.367 39.260 39.000 -0.178 0.000 1.077 373 F HN 0.591 nan 8.300 nan 0.000 0.558 374 T N 0.628 115.172 114.554 -0.017 0.000 3.040 374 T HA 0.235 4.639 4.350 0.090 0.000 0.266 374 T C -0.370 174.399 174.700 0.115 0.000 1.005 374 T CA -0.173 61.945 62.100 0.030 0.000 0.906 374 T CB -0.144 68.713 68.868 -0.019 0.000 1.082 374 T HN 0.328 nan 8.240 nan 0.000 0.531 375 F N 1.005 120.927 119.950 -0.047 0.000 2.650 375 F HA 0.631 5.185 4.527 0.044 0.000 0.310 375 F C -2.462 173.370 175.800 0.054 0.000 1.112 375 F CA -1.278 56.711 58.000 -0.019 0.000 0.986 375 F CB 1.770 40.740 39.000 -0.051 0.000 1.285 375 F HN -0.119 nan 8.300 nan 0.000 0.440 376 V N 4.162 123.489 119.914 -0.978 0.000 2.569 376 V HA 0.264 4.438 4.120 0.090 0.000 0.301 376 V C -1.041 174.469 176.094 -0.972 0.000 1.044 376 V CA -0.770 61.088 62.300 -0.737 0.000 0.874 376 V CB 1.577 33.124 31.823 -0.459 0.000 1.002 376 V HN 0.799 nan 8.190 nan 0.000 0.424 377 D N 2.696 122.670 120.400 -0.709 0.000 2.424 377 D HA -0.038 4.656 4.640 0.090 0.000 0.244 377 D C 1.179 177.400 176.300 -0.132 0.000 1.134 377 D CA 0.327 54.184 54.000 -0.238 0.000 0.881 377 D CB 0.649 41.514 40.800 0.108 0.000 1.191 377 D HN 0.675 nan 8.370 nan 0.000 0.445 378 H N 3.793 122.783 119.070 -0.133 0.000 2.543 378 H HA -0.036 4.562 4.556 0.070 0.000 0.286 378 H C 1.193 176.444 175.328 -0.128 0.000 1.037 378 H CA 0.790 56.756 56.048 -0.138 0.000 1.250 378 H CB 0.425 30.139 29.762 -0.081 0.000 1.373 378 H HN 0.487 nan 8.280 nan 0.000 0.580 379 R N -0.007 120.464 120.500 -0.048 0.000 2.293 379 R HA -0.103 4.291 4.340 0.090 0.000 0.219 379 R C 2.656 178.807 176.300 -0.248 0.000 1.091 379 R CA 0.855 56.917 56.100 -0.063 0.000 1.004 379 R CB -0.435 29.915 30.300 0.083 0.000 0.865 379 R HN 0.484 nan 8.270 nan 0.000 0.469 380 C N -1.468 117.505 119.300 -0.546 0.000 2.419 380 C HA -0.006 4.508 4.460 0.090 0.000 0.281 380 C C 2.401 177.009 174.990 -0.636 0.000 1.336 380 C CA -0.059 58.312 59.018 -1.079 0.000 1.770 380 C CB -1.001 25.879 27.740 -1.434 0.000 1.929 380 C HN 0.148 nan 8.230 nan 0.000 0.509 381 V N 2.278 121.863 119.914 -0.548 0.000 2.295 381 V HA -0.128 4.046 4.120 0.090 0.000 0.246 381 V C 3.209 179.134 176.094 -0.283 0.000 1.049 381 V CA 2.378 64.427 62.300 -0.419 0.000 1.024 381 V CB -1.473 30.061 31.823 -0.482 0.000 0.648 381 V HN 0.687 nan 8.190 nan 0.000 0.447 382 A N -0.404 122.280 122.820 -0.226 0.000 2.014 382 A HA -0.139 4.235 4.320 0.090 0.000 0.218 382 A C 2.341 179.858 177.584 -0.111 0.000 1.163 382 A CA 2.131 54.090 52.037 -0.130 0.000 0.652 382 A CB -0.632 18.325 19.000 -0.072 0.000 0.808 382 A HN 0.527 nan 8.150 nan 0.000 0.449 383 T N -0.975 113.495 114.554 -0.140 0.000 2.852 383 T HA 0.040 4.444 4.350 0.090 0.000 0.256 383 T C 1.596 176.231 174.700 -0.108 0.000 1.038 383 T CA 1.870 63.932 62.100 -0.064 0.000 1.141 383 T CB -0.086 68.846 68.868 0.106 0.000 0.869 383 T HN 0.690 nan 8.240 nan 0.000 0.439 384 V N -2.751 117.039 119.914 -0.206 0.000 3.451 384 V HA 0.711 4.885 4.120 0.090 0.000 0.288 384 V C 1.474 177.433 176.094 -0.226 0.000 1.502 384 V CA 0.310 62.520 62.300 -0.151 0.000 1.026 384 V CB -0.100 31.613 31.823 -0.184 0.000 0.840 384 V HN 0.531 nan 8.190 nan 0.000 0.437 385 G N -0.089 108.539 108.800 -0.287 0.000 2.175 385 G HA2 -0.282 3.732 3.960 0.090 0.000 0.244 385 G HA3 -0.282 3.732 3.960 0.090 0.000 0.244 385 G C -0.241 174.406 174.900 -0.422 0.000 0.982 385 G CA 0.385 45.275 45.100 -0.349 0.000 0.641 385 G HN 0.613 nan 8.290 nan 0.000 0.527 386 Y N 1.290 121.448 120.300 -0.237 0.000 2.320 386 Y HA 0.588 5.190 4.550 0.085 0.000 0.324 386 Y C 1.011 176.727 175.900 -0.307 0.000 1.190 386 Y CA -0.698 57.263 58.100 -0.232 0.000 1.215 386 Y CB 0.741 39.039 38.460 -0.271 0.000 1.221 386 Y HN 0.083 nan 8.280 nan 0.000 0.486 387 Q N 3.801 123.570 119.800 -0.053 0.000 2.394 387 Q HA 0.109 4.503 4.340 0.090 0.000 0.248 387 Q C -1.651 174.248 176.000 -0.169 0.000 0.992 387 Q CA -1.718 54.013 55.803 -0.121 0.000 0.888 387 Q CB 0.696 29.408 28.738 -0.044 0.000 1.257 387 Q HN 0.408 nan 8.270 nan 0.000 0.462 388 P HA -0.230 nan 4.420 nan 0.000 0.216 388 P C 1.186 178.353 177.300 -0.223 0.000 1.150 388 P CA 1.562 64.505 63.100 -0.262 0.000 0.843 388 P CB 0.165 31.743 31.700 -0.203 0.000 0.787 389 Q N 0.311 120.039 119.800 -0.121 0.000 2.291 389 Q HA -0.168 4.226 4.340 0.090 0.000 0.206 389 Q C 1.474 177.424 176.000 -0.083 0.000 0.976 389 Q CA 1.477 57.230 55.803 -0.084 0.000 0.875 389 Q CB -1.025 27.691 28.738 -0.038 0.000 0.927 389 Q HN 0.393 nan 8.270 nan 0.000 0.450 390 E N 0.571 120.717 120.200 -0.091 0.000 2.274 390 E HA 0.017 4.421 4.350 0.090 0.000 0.194 390 E C 1.940 178.443 176.600 -0.161 0.000 0.996 390 E CA 0.623 56.992 56.400 -0.051 0.000 0.840 390 E CB 0.120 29.861 29.700 0.069 0.000 0.772 390 E HN 0.383 nan 8.360 nan 0.000 0.491 391 L N 0.249 121.239 121.223 -0.388 0.000 2.388 391 L HA 0.131 4.525 4.340 0.090 0.000 0.209 391 L C 0.880 177.528 176.870 -0.370 0.000 1.061 391 L CA -0.168 54.273 54.840 -0.665 0.000 0.834 391 L CB 0.011 41.218 42.059 -1.420 0.000 1.029 391 L HN 0.034 nan 8.230 nan 0.000 0.473 392 L N 1.297 122.359 121.223 -0.269 0.000 2.615 392 L HA -0.043 4.351 4.340 0.090 0.000 0.284 392 L C 1.372 178.265 176.870 0.038 0.000 1.237 392 L CA 1.109 55.910 54.840 -0.064 0.000 0.905 392 L CB -0.047 41.975 42.059 -0.062 0.000 1.149 392 L HN 0.481 nan 8.230 nan 0.000 0.499 393 G N 2.137 111.000 108.800 0.106 0.000 2.225 393 G HA2 -0.253 3.761 3.960 0.090 0.000 0.254 393 G HA3 -0.253 3.761 3.960 0.090 0.000 0.254 393 G C 0.343 175.331 174.900 0.146 0.000 0.988 393 G CA -0.022 45.138 45.100 0.101 0.000 0.625 393 G HN 0.542 nan 8.290 nan 0.000 0.527 394 K N 0.301 120.845 120.400 0.241 0.000 2.123 394 K HA 0.414 4.788 4.320 0.090 0.000 0.248 394 K C -0.230 176.609 176.600 0.398 0.000 0.969 394 K CA -0.888 55.581 56.287 0.304 0.000 0.882 394 K CB 0.791 33.531 32.500 0.400 0.000 1.080 394 K HN 0.097 nan 8.250 nan 0.000 0.441 395 N N 2.203 121.079 118.700 0.293 0.000 2.514 395 N HA 0.034 4.828 4.740 0.090 0.000 0.277 395 N C 0.739 176.467 175.510 0.362 0.000 1.126 395 N CA 0.116 53.311 53.050 0.242 0.000 0.978 395 N CB 0.934 39.513 38.487 0.153 0.000 1.106 395 N HN 0.637 nan 8.380 nan 0.000 0.461 396 I N 3.892 124.604 120.570 0.237 0.000 2.454 396 I HA -0.233 3.991 4.170 0.090 0.000 0.254 396 I C 1.461 177.752 176.117 0.290 0.000 1.156 396 I CA 0.869 62.365 61.300 0.328 0.000 1.433 396 I CB 0.339 38.334 38.000 -0.008 0.000 1.082 396 I HN 0.375 nan 8.210 nan 0.000 0.432 397 V N 0.963 120.988 119.914 0.185 0.000 2.568 397 V HA -0.283 3.891 4.120 0.090 0.000 0.253 397 V C 2.150 178.270 176.094 0.043 0.000 1.072 397 V CA 1.928 64.265 62.300 0.062 0.000 1.084 397 V CB -0.858 30.983 31.823 0.030 0.000 0.676 397 V HN 0.496 nan 8.190 nan 0.000 0.469 398 E N -0.487 119.735 120.200 0.038 0.000 2.265 398 E HA -0.162 4.242 4.350 0.090 0.000 0.196 398 E C 1.553 177.927 176.600 -0.376 0.000 0.996 398 E CA 1.217 57.508 56.400 -0.181 0.000 0.832 398 E CB -0.107 29.413 29.700 -0.300 0.000 0.756 398 E HN 0.695 nan 8.360 nan 0.000 0.491 399 F N -0.689 119.214 119.950 -0.077 0.000 2.695 399 F HA 0.156 4.742 4.527 0.099 0.000 0.303 399 F C 0.833 176.583 175.800 -0.085 0.000 1.091 399 F CA -0.513 57.331 58.000 -0.260 0.000 1.300 399 F CB 0.457 38.955 39.000 -0.837 0.000 1.071 399 F HN -0.037 nan 8.300 nan 0.000 0.578 400 C N 1.335 120.748 119.300 0.187 0.000 2.350 400 C HA 0.277 4.792 4.460 0.090 0.000 0.348 400 C C 0.748 175.865 174.990 0.210 0.000 1.260 400 C CA -0.678 58.516 59.018 0.294 0.000 1.966 400 C CB -0.406 27.384 27.740 0.083 0.000 2.380 400 C HN 0.401 nan 8.230 nan 0.000 0.535 401 H N 5.928 124.947 119.070 -0.085 0.000 3.064 401 H HA 0.052 4.661 4.556 0.089 0.000 0.329 401 H C -1.515 173.640 175.328 -0.288 0.000 1.020 401 H CA -0.045 55.599 56.048 -0.673 0.000 1.402 401 H CB 1.018 30.181 29.762 -0.999 0.000 1.379 401 H HN 0.544 nan 8.280 nan 0.000 0.594 402 P HA -0.166 nan 4.420 nan 0.000 0.217 402 P C 0.937 178.256 177.300 0.031 0.000 1.151 402 P CA 1.694 64.736 63.100 -0.097 0.000 0.849 402 P CB 0.194 31.800 31.700 -0.157 0.000 0.787 403 E N -1.223 119.119 120.200 0.237 0.000 2.347 403 E HA -0.122 4.282 4.350 0.090 0.000 0.196 403 E C 0.767 177.376 176.600 0.015 0.000 1.008 403 E CA 0.705 57.164 56.400 0.097 0.000 0.852 403 E CB -0.238 29.479 29.700 0.028 0.000 0.783 403 E HN 0.322 nan 8.360 nan 0.000 0.505 404 D N -0.300 120.112 120.400 0.019 0.000 2.398 404 D HA 0.011 4.705 4.640 0.090 0.000 0.210 404 D C 1.344 177.615 176.300 -0.049 0.000 1.094 404 D CA 0.156 54.158 54.000 0.004 0.000 0.839 404 D CB 0.293 41.138 40.800 0.075 0.000 0.963 404 D HN 0.140 nan 8.370 nan 0.000 0.506 405 Q N 0.259 120.026 119.800 -0.055 0.000 2.124 405 Q HA -0.191 4.203 4.340 0.090 0.000 0.202 405 Q C 1.851 177.761 176.000 -0.149 0.000 0.977 405 Q CA 1.129 56.867 55.803 -0.108 0.000 0.850 405 Q CB 0.124 28.820 28.738 -0.070 0.000 0.901 405 Q HN 0.061 nan 8.270 nan 0.000 0.429 406 Q N 0.883 120.619 119.800 -0.107 0.000 2.079 406 Q HA -0.147 4.247 4.340 0.090 0.000 0.200 406 Q C 1.869 177.779 176.000 -0.150 0.000 0.974 406 Q CA 1.083 56.817 55.803 -0.114 0.000 0.840 406 Q CB -0.282 28.413 28.738 -0.071 0.000 0.898 406 Q HN 0.384 nan 8.270 nan 0.000 0.430 407 L N -0.402 120.745 121.223 -0.126 0.000 2.042 407 L HA -0.124 4.270 4.340 0.090 0.000 0.210 407 L C 1.985 178.711 176.870 -0.240 0.000 1.076 407 L CA 1.629 56.392 54.840 -0.128 0.000 0.749 407 L CB -0.636 41.390 42.059 -0.055 0.000 0.893 407 L HN 0.392 nan 8.230 nan 0.000 0.432 408 L N -0.477 120.539 121.223 -0.346 0.000 2.072 408 L HA -0.089 4.305 4.340 0.090 0.000 0.205 408 L C 2.683 178.978 176.870 -0.959 0.000 1.079 408 L CA 1.532 56.005 54.840 -0.612 0.000 0.752 408 L CB -0.602 41.040 42.059 -0.695 0.000 0.906 408 L HN 0.221 nan 8.230 nan 0.000 0.436 409 R N -0.419 119.653 120.500 -0.713 0.000 2.081 409 R HA -0.147 4.247 4.340 0.090 0.000 0.235 409 R C 1.796 177.816 176.300 -0.466 0.000 1.131 409 R CA 1.507 57.199 56.100 -0.680 0.000 0.960 409 R CB -0.454 29.677 30.300 -0.282 0.000 0.856 409 R HN 0.415 nan 8.270 nan 0.000 0.436 410 D N -0.032 120.183 120.400 -0.308 0.000 2.178 410 D HA -0.133 4.561 4.640 0.090 0.000 0.201 410 D C 1.967 178.173 176.300 -0.157 0.000 0.980 410 D CA 1.657 55.554 54.000 -0.172 0.000 0.842 410 D CB -0.204 40.523 40.800 -0.121 0.000 0.948 410 D HN 0.217 nan 8.370 nan 0.000 0.472 411 S N -0.053 115.493 115.700 -0.257 0.000 2.402 411 S HA -0.147 4.377 4.470 0.090 0.000 0.229 411 S C 1.936 176.542 174.600 0.008 0.000 1.021 411 S CA 0.515 58.630 58.200 -0.142 0.000 0.974 411 S CB -0.575 62.522 63.200 -0.172 0.000 0.800 411 S HN 0.049 nan 8.310 nan 0.000 0.484 412 F N 2.163 122.068 119.950 -0.075 0.000 2.146 412 F HA 0.092 4.673 4.527 0.090 0.000 0.298 412 F C 2.840 178.619 175.800 -0.035 0.000 1.096 412 F CA 0.661 58.621 58.000 -0.066 0.000 1.275 412 F CB -1.392 37.563 39.000 -0.075 0.000 1.008 412 F HN 0.292 nan 8.300 nan 0.000 0.480 413 Q N -0.205 119.687 119.800 0.154 0.000 2.119 413 Q HA -0.195 4.199 4.340 0.090 0.000 0.201 413 Q C 2.188 178.224 176.000 0.060 0.000 0.972 413 Q CA 1.466 57.321 55.803 0.085 0.000 0.847 413 Q CB -0.291 28.473 28.738 0.043 0.000 0.903 413 Q HN 0.508 nan 8.270 nan 0.000 0.433 414 Q N -0.330 119.497 119.800 0.045 0.000 2.079 414 Q HA -0.114 4.280 4.340 0.090 0.000 0.200 414 Q C 2.207 178.241 176.000 0.056 0.000 0.974 414 Q CA 1.195 57.020 55.803 0.037 0.000 0.840 414 Q CB -0.106 28.643 28.738 0.020 0.000 0.898 414 Q HN 0.212 nan 8.270 nan 0.000 0.430 415 V N 0.183 120.146 119.914 0.082 0.000 2.490 415 V HA -0.197 3.977 4.120 0.090 0.000 0.250 415 V C 1.995 178.135 176.094 0.077 0.000 1.061 415 V CA 1.244 63.599 62.300 0.092 0.000 1.064 415 V CB -0.032 31.858 31.823 0.113 0.000 0.670 415 V HN 0.191 nan 8.190 nan 0.000 0.461 416 V N 0.091 120.045 119.914 0.068 0.000 2.358 416 V HA -0.252 3.922 4.120 0.090 0.000 0.246 416 V C 2.407 178.523 176.094 0.036 0.000 1.047 416 V CA 2.418 64.746 62.300 0.046 0.000 1.035 416 V CB -0.730 31.118 31.823 0.042 0.000 0.658 416 V HN 0.610 nan 8.190 nan 0.000 0.452 417 K N -0.033 120.388 120.400 0.036 0.000 2.209 417 K HA -0.115 4.259 4.320 0.090 0.000 0.204 417 K C 1.932 178.547 176.600 0.025 0.000 1.048 417 K CA 1.283 57.585 56.287 0.025 0.000 0.940 417 K CB -0.149 32.364 32.500 0.022 0.000 0.729 417 K HN 0.417 nan 8.250 nan 0.000 0.451 418 L N 0.719 121.964 121.223 0.037 0.000 2.478 418 L HA -0.018 4.376 4.340 0.090 0.000 0.223 418 L C 0.250 177.142 176.870 0.037 0.000 1.140 418 L CA 0.282 55.145 54.840 0.039 0.000 0.842 418 L CB -0.067 42.026 42.059 0.055 0.000 0.953 418 L HN 0.163 nan 8.230 nan 0.000 0.452 419 K N 0.658 121.079 120.400 0.035 0.000 3.077 419 K HA -0.239 4.135 4.320 0.090 0.000 0.264 419 K C 0.888 177.507 176.600 0.031 0.000 1.008 419 K CA 0.755 57.053 56.287 0.019 0.000 0.740 419 K CB -1.951 30.550 32.500 0.002 0.000 1.273 419 K HN 0.648 nan 8.250 nan 0.000 0.477 420 G N -0.986 107.861 108.800 0.078 0.000 2.253 420 G HA2 -0.264 3.750 3.960 0.090 0.000 0.209 420 G HA3 -0.264 3.750 3.960 0.090 0.000 0.209 420 G C 0.155 175.109 174.900 0.089 0.000 0.997 420 G CA 0.217 45.386 45.100 0.115 0.000 0.640 420 G HN 0.367 nan 8.290 nan 0.000 0.496 421 Q N -0.036 119.801 119.800 0.062 0.000 2.318 421 Q HA 0.593 4.987 4.340 0.090 0.000 0.222 421 Q C 0.136 176.197 176.000 0.100 0.000 1.003 421 Q CA -0.497 55.325 55.803 0.032 0.000 0.936 421 Q CB 2.014 30.762 28.738 0.017 0.000 1.204 421 Q HN 0.163 nan 8.270 nan 0.000 0.524 422 V N 2.080 122.036 119.914 0.070 0.000 2.498 422 V HA 0.207 4.381 4.120 0.090 0.000 0.279 422 V C -0.444 175.716 176.094 0.109 0.000 1.048 422 V CA -0.394 61.990 62.300 0.140 0.000 0.967 422 V CB 1.000 32.888 31.823 0.109 0.000 0.988 422 V HN 0.466 nan 8.190 nan 0.000 0.473 423 L N 4.969 126.270 121.223 0.130 0.000 2.329 423 L HA 0.693 5.087 4.340 0.090 0.000 0.279 423 L C 0.030 176.960 176.870 0.100 0.000 1.014 423 L CA 0.592 55.489 54.840 0.095 0.000 0.814 423 L CB 2.120 44.233 42.059 0.090 0.000 1.257 423 L HN 0.670 nan 8.230 nan 0.000 0.424 424 S N 3.171 118.920 115.700 0.081 0.000 2.537 424 S HA 0.849 5.373 4.470 0.090 0.000 0.301 424 S C -1.173 173.482 174.600 0.092 0.000 1.092 424 S CA -0.599 57.654 58.200 0.090 0.000 1.048 424 S CB 2.017 65.261 63.200 0.074 0.000 1.053 424 S HN 0.596 nan 8.310 nan 0.000 0.501 425 V N 3.285 123.279 119.914 0.133 0.000 2.932 425 V HA 0.677 4.851 4.120 0.090 0.000 0.307 425 V C -1.558 174.697 176.094 0.269 0.000 1.147 425 V CA -0.804 61.594 62.300 0.163 0.000 0.951 425 V CB 2.171 34.072 31.823 0.131 0.000 1.031 425 V HN 0.921 nan 8.190 nan 0.000 0.426 426 M N 8.036 127.794 119.600 0.263 0.000 2.268 426 M HA 0.840 5.374 4.480 0.090 0.000 0.344 426 M C -1.160 175.445 176.300 0.508 0.000 1.106 426 M CA -0.094 55.391 55.300 0.308 0.000 1.010 426 M CB 1.112 33.803 32.600 0.150 0.000 1.649 426 M HN 0.683 nan 8.290 nan 0.000 0.443 427 F N 1.050 121.209 119.950 0.350 0.000 2.779 427 F HA 0.719 5.298 4.527 0.088 0.000 0.316 427 F C -1.484 174.423 175.800 0.177 0.000 1.164 427 F CA -1.347 56.812 58.000 0.264 0.000 0.924 427 F CB 1.293 40.377 39.000 0.140 0.000 1.348 427 F HN 0.432 nan 8.300 nan 0.000 0.467 428 R N 1.466 121.922 120.500 -0.073 0.000 2.294 428 R HA 0.513 4.907 4.340 0.090 0.000 0.319 428 R C -1.848 174.624 176.300 0.287 0.000 0.984 428 R CA -0.581 55.364 56.100 -0.259 0.000 0.861 428 R CB 1.512 31.419 30.300 -0.656 0.000 1.104 428 R HN 0.707 nan 8.270 nan 0.000 0.451 429 F N 2.370 122.425 119.950 0.174 0.000 2.458 429 F HA 0.382 4.968 4.527 0.097 0.000 0.336 429 F C 0.159 176.240 175.800 0.469 0.000 1.114 429 F CA -1.017 57.231 58.000 0.413 0.000 0.987 429 F CB 1.172 40.273 39.000 0.169 0.000 1.130 429 F HN 0.276 nan 8.300 nan 0.000 0.458 430 R N 4.654 125.438 120.500 0.475 0.000 2.242 430 R HA 0.240 4.634 4.340 0.090 0.000 0.334 430 R C -0.025 176.551 176.300 0.459 0.000 1.071 430 R CA -0.181 55.974 56.100 0.092 0.000 0.922 430 R CB 0.492 30.649 30.300 -0.238 0.000 1.023 430 R HN 0.847 nan 8.270 nan 0.000 0.458 431 S N 3.002 118.859 115.700 0.261 0.000 2.617 431 S HA 0.030 4.555 4.470 0.090 0.000 0.259 431 S C 1.125 175.676 174.600 -0.082 0.000 1.301 431 S CA -0.557 57.758 58.200 0.192 0.000 0.984 431 S CB 1.292 64.496 63.200 0.008 0.000 0.954 431 S HN 0.715 nan 8.310 nan 0.000 0.572 432 K N 1.179 121.230 120.400 -0.583 0.000 2.103 432 K HA -0.111 4.263 4.320 0.090 0.000 0.207 432 K C 1.436 177.861 176.600 -0.292 0.000 1.048 432 K CA 1.920 57.771 56.287 -0.726 0.000 0.930 432 K CB -0.763 31.215 32.500 -0.870 0.000 0.716 432 K HN 0.704 nan 8.250 nan 0.000 0.444 433 N N 0.546 119.112 118.700 -0.224 0.000 2.421 433 N HA -0.026 4.768 4.740 0.090 0.000 0.201 433 N C -0.717 174.706 175.510 -0.146 0.000 1.198 433 N CA 0.188 53.146 53.050 -0.153 0.000 0.838 433 N CB 0.166 38.578 38.487 -0.126 0.000 1.011 433 N HN 0.126 nan 8.380 nan 0.000 0.463 434 Q N -1.081 118.617 119.800 -0.169 0.000 2.502 434 Q HA -0.211 4.183 4.340 0.090 0.000 0.273 434 Q C -1.106 174.691 176.000 -0.338 0.000 1.127 434 Q CA 0.958 56.615 55.803 -0.244 0.000 0.952 434 Q CB -2.328 26.299 28.738 -0.186 0.000 1.333 434 Q HN 0.663 nan 8.270 nan 0.000 0.494 435 E N -0.743 119.286 120.200 -0.284 0.000 2.212 435 E HA 0.422 4.826 4.350 0.090 0.000 0.268 435 E C -0.512 175.940 176.600 -0.246 0.000 0.902 435 E CA -0.681 55.568 56.400 -0.252 0.000 0.779 435 E CB 0.817 30.459 29.700 -0.097 0.000 1.172 435 E HN 0.118 nan 8.360 nan 0.000 0.409 436 W N 3.452 124.760 121.300 0.012 0.000 2.388 436 W HA 0.264 4.977 4.660 0.088 0.000 0.308 436 W C -0.392 176.063 176.519 -0.107 0.000 1.263 436 W CA -0.516 56.809 57.345 -0.033 0.000 1.286 436 W CB 0.427 29.836 29.460 -0.085 0.000 1.294 436 W HN 0.160 nan 8.180 nan 0.000 0.493 437 L N 3.200 124.534 121.223 0.185 0.000 2.307 437 L HA 0.432 4.826 4.340 0.090 0.000 0.284 437 L C -0.358 176.511 176.870 -0.002 0.000 1.023 437 L CA -1.040 53.851 54.840 0.085 0.000 0.810 437 L CB 0.931 43.056 42.059 0.110 0.000 1.231 437 L HN 0.398 nan 8.230 nan 0.000 0.423 438 W N 3.892 125.230 121.300 0.063 0.000 2.368 438 W HA 0.318 5.030 4.660 0.087 0.000 0.316 438 W C 0.241 176.703 176.519 -0.095 0.000 1.375 438 W CA -0.168 57.164 57.345 -0.021 0.000 1.261 438 W CB 0.841 30.296 29.460 -0.008 0.000 1.298 438 W HN 0.291 nan 8.180 nan 0.000 0.539 439 M N 4.488 124.102 119.600 0.023 0.000 2.383 439 M HA 0.375 4.909 4.480 0.090 0.000 0.325 439 M C -0.688 175.586 176.300 -0.043 0.000 1.092 439 M CA -0.955 54.255 55.300 -0.150 0.000 0.961 439 M CB 1.555 33.834 32.600 -0.535 0.000 1.672 439 M HN 0.365 nan 8.290 nan 0.000 0.438 440 R N 2.354 122.869 120.500 0.025 0.000 2.310 440 R HA 0.600 4.994 4.340 0.090 0.000 0.324 440 R C -1.325 175.035 176.300 0.101 0.000 0.955 440 R CA -0.171 55.981 56.100 0.086 0.000 0.830 440 R CB 0.970 31.306 30.300 0.062 0.000 1.154 440 R HN 0.768 nan 8.270 nan 0.000 0.458 441 T N 2.580 117.255 114.554 0.202 0.000 2.758 441 T HA 0.292 4.696 4.350 0.090 0.000 0.285 441 T C -0.688 174.096 174.700 0.140 0.000 0.981 441 T CA -0.323 61.888 62.100 0.184 0.000 0.965 441 T CB 1.474 70.538 68.868 0.328 0.000 0.927 441 T HN 0.440 nan 8.240 nan 0.000 0.448 442 S N 2.836 118.598 115.700 0.103 0.000 2.433 442 S HA 0.697 5.221 4.470 0.090 0.000 0.310 442 S C -0.096 174.586 174.600 0.136 0.000 1.097 442 S CA -0.860 57.413 58.200 0.122 0.000 1.103 442 S CB 0.968 64.240 63.200 0.121 0.000 0.992 442 S HN 0.838 nan 8.310 nan 0.000 0.469 443 S N 2.373 118.166 115.700 0.155 0.000 2.569 443 S HA 0.925 5.449 4.470 0.090 0.000 0.280 443 S C -0.945 173.792 174.600 0.227 0.000 1.111 443 S CA -0.954 57.308 58.200 0.104 0.000 0.887 443 S CB 1.262 64.486 63.200 0.040 0.000 1.095 443 S HN 0.699 nan 8.310 nan 0.000 0.476 444 F N -1.487 118.508 119.950 0.074 0.000 2.668 444 F HA 0.779 5.356 4.527 0.084 0.000 0.309 444 F C -0.356 175.488 175.800 0.072 0.000 1.117 444 F CA -0.841 57.199 58.000 0.066 0.000 0.951 444 F CB 0.887 39.924 39.000 0.062 0.000 1.323 444 F HN 0.745 nan 8.300 nan 0.000 0.451 445 T N -0.341 114.360 114.554 0.244 0.000 2.899 445 T HA 0.690 5.094 4.350 0.090 0.000 0.284 445 T C -1.225 173.605 174.700 0.216 0.000 1.004 445 T CA -0.342 61.820 62.100 0.103 0.000 1.043 445 T CB 1.751 70.642 68.868 0.040 0.000 1.013 445 T HN 0.770 nan 8.240 nan 0.000 0.518 446 F N 0.487 120.284 119.950 -0.255 0.000 2.619 446 F HA 0.570 5.158 4.527 0.102 0.000 0.308 446 F C -0.985 174.501 175.800 -0.523 0.000 1.097 446 F CA -0.802 57.010 58.000 -0.313 0.000 0.953 446 F CB 2.291 41.103 39.000 -0.313 0.000 1.287 446 F HN 0.833 nan 8.300 nan 0.000 0.446 447 Q N 4.365 123.408 119.800 -1.262 0.000 2.289 447 Q HA 0.261 4.655 4.340 0.090 0.000 0.270 447 Q C -1.329 173.960 176.000 -1.185 0.000 1.038 447 Q CA -0.957 54.332 55.803 -0.855 0.000 0.812 447 Q CB 1.700 30.162 28.738 -0.459 0.000 1.300 447 Q HN 0.740 nan 8.270 nan 0.000 0.427 448 N N 4.859 123.226 118.700 -0.555 0.000 2.411 448 N HA -0.013 4.781 4.740 0.090 0.000 0.261 448 N C -1.721 173.690 175.510 -0.165 0.000 1.248 448 N CA -0.627 52.315 53.050 -0.180 0.000 0.885 448 N CB 1.083 39.656 38.487 0.143 0.000 1.062 448 N HN 0.506 nan 8.380 nan 0.000 0.471 449 P HA -0.099 nan 4.420 nan 0.000 0.226 449 P C 0.358 177.542 177.300 -0.194 0.000 1.153 449 P CA 1.145 64.134 63.100 -0.185 0.000 0.777 449 P CB -0.065 31.514 31.700 -0.201 0.000 0.794 450 Y N 0.405 120.684 120.300 -0.036 0.000 2.502 450 Y HA 0.075 4.679 4.550 0.089 0.000 0.295 450 Y C 1.545 177.432 175.900 -0.022 0.000 1.193 450 Y CA 0.147 58.237 58.100 -0.017 0.000 1.295 450 Y CB -0.024 38.439 38.460 0.005 0.000 1.059 450 Y HN 0.050 nan 8.280 nan 0.000 0.514 451 S N -2.038 113.702 115.700 0.066 0.000 2.661 451 S HA 0.366 4.890 4.470 0.090 0.000 0.285 451 S C -0.679 173.908 174.600 -0.021 0.000 1.138 451 S CA -0.873 57.348 58.200 0.035 0.000 0.855 451 S CB 2.092 65.320 63.200 0.047 0.000 1.136 451 S HN 0.029 nan 8.310 nan 0.000 0.484 452 D N 0.722 121.115 120.400 -0.012 0.000 2.670 452 D HA 0.185 4.879 4.640 0.090 0.000 0.255 452 D C 0.184 176.475 176.300 -0.014 0.000 1.286 452 D CA -0.446 53.539 54.000 -0.027 0.000 0.830 452 D CB -0.003 40.785 40.800 -0.020 0.000 1.065 452 D HN 0.713 nan 8.370 nan 0.000 0.486 453 E N -0.047 120.151 120.200 -0.004 0.000 2.467 453 E HA -0.087 4.317 4.350 0.090 0.000 0.264 453 E C 0.310 176.915 176.600 0.008 0.000 1.020 453 E CA -0.487 55.926 56.400 0.021 0.000 0.945 453 E CB 0.940 30.675 29.700 0.059 0.000 0.942 453 E HN 0.198 nan 8.360 nan 0.000 0.449 454 I N 2.479 123.068 120.570 0.031 0.000 2.752 454 I HA -0.126 4.098 4.170 0.090 0.000 0.289 454 I C 0.692 176.831 176.117 0.037 0.000 1.197 454 I CA 0.293 61.610 61.300 0.027 0.000 1.432 454 I CB 0.276 38.300 38.000 0.039 0.000 1.359 454 I HN 0.607 nan 8.210 nan 0.000 0.571 455 E N 7.253 127.440 120.200 -0.022 0.000 2.415 455 E HA 0.067 4.471 4.350 0.090 0.000 0.262 455 E C -1.328 175.288 176.600 0.028 0.000 1.038 455 E CA -0.253 56.094 56.400 -0.087 0.000 0.921 455 E CB 0.384 30.014 29.700 -0.116 0.000 0.950 455 E HN 0.625 nan 8.360 nan 0.000 0.438 456 Y N -0.031 120.296 120.300 0.046 0.000 2.650 456 Y HA 0.700 5.303 4.550 0.088 0.000 0.331 456 Y C -0.439 175.477 175.900 0.026 0.000 1.082 456 Y CA -1.596 56.524 58.100 0.033 0.000 1.171 456 Y CB 0.944 39.432 38.460 0.047 0.000 1.326 456 Y HN 0.321 nan 8.280 nan 0.000 0.513 457 I N 2.333 123.048 120.570 0.240 0.000 2.378 457 I HA 0.363 4.587 4.170 0.090 0.000 0.291 457 I C -0.889 175.272 176.117 0.073 0.000 0.992 457 I CA -0.625 60.712 61.300 0.061 0.000 1.154 457 I CB 1.651 39.637 38.000 -0.023 0.000 1.315 457 I HN 0.488 nan 8.210 nan 0.000 0.448 458 I N 5.496 125.936 120.570 -0.216 0.000 2.336 458 I HA 0.340 4.564 4.170 0.090 0.000 0.292 458 I C -0.591 175.341 176.117 -0.310 0.000 0.991 458 I CA -0.270 60.855 61.300 -0.291 0.000 1.227 458 I CB 1.263 38.869 38.000 -0.657 0.000 1.366 458 I HN 0.537 nan 8.210 nan 0.000 0.466 459 C N 3.939 123.212 119.300 -0.045 0.000 2.456 459 C HA 0.581 5.095 4.460 0.090 0.000 0.325 459 C C 0.332 175.320 174.990 -0.004 0.000 1.217 459 C CA -0.427 58.585 59.018 -0.011 0.000 1.687 459 C CB 1.622 29.388 27.740 0.043 0.000 2.270 459 C HN 0.663 nan 8.230 nan 0.000 0.499 460 T N 3.875 118.429 114.554 -0.001 0.000 2.770 460 T HA 0.362 4.766 4.350 0.090 0.000 0.283 460 T C -0.441 174.196 174.700 -0.104 0.000 0.988 460 T CA -0.368 61.711 62.100 -0.036 0.000 0.957 460 T CB 0.293 69.185 68.868 0.040 0.000 0.930 460 T HN 0.611 nan 8.240 nan 0.000 0.443 461 N N 2.843 121.363 118.700 -0.299 0.000 2.479 461 N HA 0.355 5.149 4.740 0.090 0.000 0.261 461 N C -0.880 174.486 175.510 -0.241 0.000 0.979 461 N CA -0.444 52.396 53.050 -0.350 0.000 0.930 461 N CB 1.876 39.866 38.487 -0.829 0.000 1.172 461 N HN 0.428 nan 8.380 nan 0.000 0.499 462 T N 0.984 115.486 114.554 -0.086 0.000 2.807 462 T HA 0.211 4.615 4.350 0.090 0.000 0.279 462 T C 0.188 174.888 174.700 -0.000 0.000 0.993 462 T CA -0.658 61.429 62.100 -0.021 0.000 0.970 462 T CB 1.263 70.133 68.868 0.005 0.000 0.950 462 T HN 0.283 nan 8.240 nan 0.000 0.441 463 N N 3.010 121.724 118.700 0.023 0.000 2.431 463 N HA 0.312 5.106 4.740 0.090 0.000 0.265 463 N C -0.280 175.266 175.510 0.061 0.000 1.184 463 N CA -0.252 52.825 53.050 0.046 0.000 0.943 463 N CB 0.309 38.824 38.487 0.046 0.000 1.080 463 N HN 0.523 nan 8.380 nan 0.000 0.477 464 V N 0.556 120.522 119.914 0.087 0.000 3.113 464 V HA 0.639 4.813 4.120 0.090 0.000 0.316 464 V C 0.019 176.160 176.094 0.079 0.000 1.125 464 V CA -1.115 61.222 62.300 0.061 0.000 1.026 464 V CB 1.444 33.285 31.823 0.030 0.000 1.080 464 V HN 0.406 nan 8.190 nan 0.000 0.444 465 K N 1.751 122.160 120.400 0.014 0.000 2.185 465 K HA 0.570 4.944 4.320 0.090 0.000 0.271 465 K C -0.686 175.803 176.600 -0.184 0.000 1.013 465 K CA -0.179 56.096 56.287 -0.020 0.000 0.943 465 K CB 0.987 33.473 32.500 -0.022 0.000 0.998 465 K HN 0.864 nan 8.250 nan 0.000 0.468 466 N N -0.241 118.241 118.700 -0.363 0.000 3.127 466 N HA 0.127 4.921 4.740 0.090 0.000 0.239 466 N C -1.709 173.392 175.510 -0.681 0.000 1.407 466 N CA -0.407 52.209 53.050 -0.723 0.000 0.891 466 N CB 1.437 39.083 38.487 -1.401 0.000 1.447 466 N HN 0.546 nan 8.380 nan 0.000 0.507 467 S N 0.000 115.379 115.700 -0.534 0.000 2.498 467 S HA 0.000 4.524 4.470 0.090 0.000 0.327 467 S CA 0.000 58.065 58.200 -0.226 0.000 1.107 467 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 467 S HN 0.000 nan 8.310 nan 0.000 0.517