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 2b4j_1_D DATA FIRST_RESID 345 DATA SEQUENCE GSSMDSRLQR IHAEIKNSLK IDNLDVNRCI EALDELASLQ VTMQQAQKHT DATA SEQUENCE EMITTLKKIR RFKVSQVIME KSTMLYNKFK NM 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 345 G HA2 0.000 nan 3.960 nan 0.000 0.244 345 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 345 G C 0.000 174.919 174.900 0.031 0.000 0.946 345 G CA 0.000 45.118 45.100 0.031 0.000 0.502 346 S N -0.482 115.242 115.700 0.040 0.000 2.694 346 S HA 0.619 5.090 4.470 0.001 0.000 0.278 346 S C 1.940 176.555 174.600 0.024 0.000 1.152 346 S CA 0.578 58.795 58.200 0.029 0.000 1.010 346 S CB 1.301 64.519 63.200 0.030 0.000 1.104 346 S HN 1.736 nan 8.310 nan 0.000 0.547 347 S N 0.190 115.898 115.700 0.014 0.000 2.382 347 S HA -0.185 4.285 4.470 0.001 0.000 0.228 347 S C 1.832 176.430 174.600 -0.002 0.000 1.027 347 S CA 1.340 59.544 58.200 0.007 0.000 0.991 347 S CB -0.862 62.340 63.200 0.003 0.000 0.823 347 S HN 0.655 nan 8.310 nan 0.000 0.469 348 M N 2.649 122.246 119.600 -0.005 0.000 2.175 348 M HA -0.042 4.438 4.480 0.001 0.000 0.264 348 M C 1.177 177.439 176.300 -0.063 0.000 1.063 348 M CA 1.594 56.874 55.300 -0.033 0.000 1.119 348 M CB -0.782 31.802 32.600 -0.028 0.000 1.377 348 M HN 0.102 nan 8.290 nan 0.000 0.415 349 D N -0.249 120.161 120.400 0.017 0.000 2.116 349 D HA -0.161 4.479 4.640 0.001 0.000 0.193 349 D C 2.134 178.465 176.300 0.052 0.000 0.998 349 D CA 2.083 56.148 54.000 0.108 0.000 0.836 349 D CB -0.537 40.379 40.800 0.193 0.000 0.951 349 D HN 0.602 nan 8.370 nan 0.000 0.449 350 S N 0.144 115.862 115.700 0.031 0.000 2.428 350 S HA -0.116 4.354 4.470 0.001 0.000 0.230 350 S C 1.944 176.541 174.600 -0.005 0.000 1.014 350 S CA 0.632 58.847 58.200 0.024 0.000 0.957 350 S CB -0.067 63.144 63.200 0.018 0.000 0.784 350 S HN 0.147 nan 8.310 nan 0.000 0.499 351 R N 0.833 121.313 120.500 -0.033 0.000 2.075 351 R HA 0.144 4.484 4.340 0.001 0.000 0.232 351 R C 2.237 178.495 176.300 -0.071 0.000 1.126 351 R CA 1.300 57.374 56.100 -0.042 0.000 0.963 351 R CB -0.358 29.916 30.300 -0.044 0.000 0.858 351 R HN 0.454 nan 8.270 nan 0.000 0.435 352 L N 0.155 121.282 121.223 -0.161 0.000 2.156 352 L HA -0.106 4.235 4.340 0.001 0.000 0.208 352 L C 2.470 179.281 176.870 -0.099 0.000 1.095 352 L CA 1.113 55.803 54.840 -0.250 0.000 0.770 352 L CB -0.314 41.333 42.059 -0.687 0.000 0.914 352 L HN 0.303 nan 8.230 nan 0.000 0.439 353 Q N -0.291 119.503 119.800 -0.011 0.000 2.119 353 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 353 Q C 2.326 178.365 176.000 0.065 0.000 0.972 353 Q CA 1.389 57.253 55.803 0.102 0.000 0.847 353 Q CB -0.069 28.739 28.738 0.116 0.000 0.903 353 Q HN 0.335 nan 8.270 nan 0.000 0.433 354 R N 0.609 121.125 120.500 0.027 0.000 2.075 354 R HA -0.125 4.216 4.340 0.001 0.000 0.232 354 R C 2.025 178.340 176.300 0.024 0.000 1.126 354 R CA 1.179 57.289 56.100 0.017 0.000 0.963 354 R CB -0.194 30.109 30.300 0.005 0.000 0.858 354 R HN 0.244 nan 8.270 nan 0.000 0.435 355 I N -0.125 120.460 120.570 0.025 0.000 2.226 355 I HA -0.298 3.873 4.170 0.001 0.000 0.245 355 I C 2.552 178.721 176.117 0.086 0.000 1.100 355 I CA 1.543 62.864 61.300 0.035 0.000 1.374 355 I CB -0.427 37.582 38.000 0.015 0.000 1.057 355 I HN 0.393 nan 8.210 nan 0.000 0.413 356 H N 0.609 119.666 119.070 -0.021 0.000 2.321 356 H HA -0.173 4.383 4.556 0.001 0.000 0.300 356 H C 2.332 177.652 175.328 -0.014 0.000 1.087 356 H CA 1.191 57.231 56.048 -0.012 0.000 1.319 356 H CB 0.241 30.006 29.762 0.005 0.000 1.379 356 H HN 0.356 nan 8.280 nan 0.000 0.501 357 A N 1.234 124.033 122.820 -0.036 0.000 1.908 357 A HA -0.193 4.128 4.320 0.001 0.000 0.218 357 A C 2.261 179.810 177.584 -0.059 0.000 1.181 357 A CA 1.723 53.701 52.037 -0.098 0.000 0.627 357 A CB -0.365 18.602 19.000 -0.056 0.000 0.818 357 A HN 0.489 nan 8.150 nan 0.000 0.445 358 E N -0.145 120.044 120.200 -0.018 0.000 2.051 358 E HA -0.170 4.181 4.350 0.001 0.000 0.192 358 E C 2.007 178.593 176.600 -0.023 0.000 0.991 358 E CA 1.244 57.635 56.400 -0.015 0.000 0.799 358 E CB -0.397 29.303 29.700 -0.000 0.000 0.748 358 E HN 0.740 nan 8.360 nan 0.000 0.449 359 I N 1.026 121.593 120.570 -0.005 0.000 2.179 359 I HA -0.291 3.880 4.170 0.001 0.000 0.242 359 I C 2.433 178.513 176.117 -0.061 0.000 1.088 359 I CA 1.272 62.561 61.300 -0.018 0.000 1.357 359 I CB -0.169 37.858 38.000 0.045 0.000 1.051 359 I HN 0.020 nan 8.210 nan 0.000 0.409 360 K N 0.421 120.775 120.400 -0.077 0.000 2.057 360 K HA -0.127 4.193 4.320 0.001 0.000 0.206 360 K C 1.898 178.445 176.600 -0.089 0.000 1.050 360 K CA 1.305 57.526 56.287 -0.109 0.000 0.935 360 K CB -0.254 32.135 32.500 -0.185 0.000 0.715 360 K HN 0.279 nan 8.250 nan 0.000 0.439 361 N N 0.695 119.349 118.700 -0.076 0.000 2.142 361 N HA -0.084 4.656 4.740 0.001 0.000 0.186 361 N C 1.726 177.208 175.510 -0.046 0.000 1.023 361 N CA 1.084 54.101 53.050 -0.054 0.000 0.852 361 N CB -0.306 38.155 38.487 -0.043 0.000 0.998 361 N HN -0.005 nan 8.380 nan 0.000 0.424 362 S N 0.522 116.192 115.700 -0.051 0.000 2.423 362 S HA 0.085 4.555 4.470 0.001 0.000 0.231 362 S C 1.596 176.157 174.600 -0.065 0.000 1.014 362 S CA 0.507 58.680 58.200 -0.046 0.000 0.965 362 S CB 0.020 63.190 63.200 -0.050 0.000 0.785 362 S HN 0.287 nan 8.310 nan 0.000 0.495 363 L N 0.700 121.859 121.223 -0.107 0.000 2.653 363 L HA 0.204 4.545 4.340 0.001 0.000 0.231 363 L C 0.115 176.951 176.870 -0.057 0.000 1.153 363 L CA 0.017 54.763 54.840 -0.157 0.000 0.933 363 L CB -0.073 41.788 42.059 -0.330 0.000 1.175 363 L HN 0.045 nan 8.230 nan 0.000 0.473 364 K N 1.485 121.868 120.400 -0.029 0.000 2.436 364 K HA 0.002 4.322 4.320 0.001 0.000 0.282 364 K C 1.423 178.040 176.600 0.028 0.000 1.044 364 K CA -0.049 56.236 56.287 -0.003 0.000 1.028 364 K CB 0.915 33.410 32.500 -0.008 0.000 0.919 364 K HN 0.227 nan 8.250 nan 0.000 0.474 365 I N -0.011 120.585 120.570 0.044 0.000 2.830 365 I HA -0.137 4.034 4.170 0.001 0.000 0.263 365 I C 0.958 177.107 176.117 0.053 0.000 1.230 365 I CA 0.934 62.279 61.300 0.074 0.000 1.480 365 I CB -0.093 37.956 38.000 0.082 0.000 1.095 365 I HN 0.479 nan 8.210 nan 0.000 0.455 366 D N -0.043 120.377 120.400 0.034 0.000 2.340 366 D HA 0.002 4.642 4.640 0.001 0.000 0.217 366 D C 0.342 176.654 176.300 0.021 0.000 1.081 366 D CA -0.001 54.014 54.000 0.025 0.000 0.842 366 D CB -0.312 40.498 40.800 0.017 0.000 0.934 366 D HN 0.398 nan 8.370 nan 0.000 0.511 367 N N 0.491 119.206 118.700 0.024 0.000 2.635 367 N HA 0.097 4.837 4.740 0.001 0.000 0.252 367 N C -1.236 174.289 175.510 0.026 0.000 1.589 367 N CA -0.338 52.724 53.050 0.020 0.000 0.828 367 N CB -0.035 38.458 38.487 0.010 0.000 1.403 367 N HN 0.071 nan 8.380 nan 0.000 0.518 368 L N 0.445 121.694 121.223 0.043 0.000 2.455 368 L HA 0.207 4.548 4.340 0.001 0.000 0.272 368 L C -0.300 176.599 176.870 0.048 0.000 1.174 368 L CA 0.650 55.528 54.840 0.063 0.000 0.869 368 L CB 0.584 42.705 42.059 0.103 0.000 1.130 368 L HN 0.288 nan 8.230 nan 0.000 0.474 369 D N 3.840 124.262 120.400 0.036 0.000 2.400 369 D HA 0.110 4.751 4.640 0.001 0.000 0.272 369 D C 0.801 177.122 176.300 0.034 0.000 1.220 369 D CA -0.339 53.679 54.000 0.030 0.000 0.897 369 D CB 1.316 42.123 40.800 0.013 0.000 1.134 369 D HN 0.249 nan 8.370 nan 0.000 0.507 370 V N 2.887 122.840 119.914 0.066 0.000 2.332 370 V HA -0.225 3.895 4.120 0.001 0.000 0.248 370 V C 2.036 178.162 176.094 0.053 0.000 1.055 370 V CA 1.428 63.781 62.300 0.088 0.000 1.038 370 V CB -0.237 31.668 31.823 0.137 0.000 0.651 370 V HN 0.501 nan 8.190 nan 0.000 0.450 371 N N -0.242 118.483 118.700 0.042 0.000 2.331 371 N HA -0.127 4.614 4.740 0.001 0.000 0.180 371 N C 1.934 177.456 175.510 0.020 0.000 1.019 371 N CA 1.014 54.082 53.050 0.030 0.000 0.881 371 N CB -0.401 38.102 38.487 0.026 0.000 0.972 371 N HN 0.457 nan 8.380 nan 0.000 0.435 372 R N 0.378 120.886 120.500 0.014 0.000 2.092 372 R HA -0.041 4.299 4.340 0.001 0.000 0.231 372 R C 2.373 178.673 176.300 0.000 0.000 1.119 372 R CA 1.022 57.126 56.100 0.006 0.000 0.970 372 R CB -0.529 29.772 30.300 0.001 0.000 0.864 372 R HN 0.233 nan 8.270 nan 0.000 0.440 373 C N 0.355 119.651 119.300 -0.007 0.000 2.432 373 C HA -0.027 4.434 4.460 0.001 0.000 0.277 373 C C 2.496 177.485 174.990 -0.002 0.000 1.249 373 C CA 0.645 59.649 59.018 -0.022 0.000 1.725 373 C CB -0.886 26.815 27.740 -0.064 0.000 2.028 373 C HN 0.584 nan 8.230 nan 0.000 0.477 374 I N 0.617 121.195 120.570 0.013 0.000 2.286 374 I HA -0.192 3.979 4.170 0.001 0.000 0.248 374 I C 2.644 178.772 176.117 0.019 0.000 1.115 374 I CA 2.010 63.323 61.300 0.023 0.000 1.392 374 I CB -0.748 37.271 38.000 0.031 0.000 1.065 374 I HN 0.528 nan 8.210 nan 0.000 0.418 375 E N 1.358 121.567 120.200 0.015 0.000 2.085 375 E HA -0.270 4.081 4.350 0.001 0.000 0.194 375 E C 2.267 178.876 176.600 0.015 0.000 0.994 375 E CA 1.513 57.922 56.400 0.014 0.000 0.801 375 E CB -0.019 29.688 29.700 0.011 0.000 0.743 375 E HN 0.505 nan 8.360 nan 0.000 0.453 376 A N 0.666 123.495 122.820 0.014 0.000 1.930 376 A HA -0.088 4.232 4.320 0.001 0.000 0.217 376 A C 2.156 179.758 177.584 0.029 0.000 1.175 376 A CA 0.860 52.908 52.037 0.019 0.000 0.627 376 A CB -0.453 18.556 19.000 0.016 0.000 0.815 376 A HN 0.282 nan 8.150 nan 0.000 0.443 377 L N -0.608 120.632 121.223 0.030 0.000 2.109 377 L HA -0.138 4.202 4.340 0.001 0.000 0.207 377 L C 1.925 178.817 176.870 0.037 0.000 1.086 377 L CA 1.105 55.970 54.840 0.042 0.000 0.760 377 L CB -0.542 41.541 42.059 0.040 0.000 0.910 377 L HN 0.255 nan 8.230 nan 0.000 0.437 378 D N 0.097 120.513 120.400 0.026 0.000 2.117 378 D HA -0.169 4.472 4.640 0.001 0.000 0.198 378 D C 2.095 178.407 176.300 0.020 0.000 0.982 378 D CA 0.988 55.000 54.000 0.020 0.000 0.828 378 D CB 0.014 40.824 40.800 0.015 0.000 0.967 378 D HN 0.348 nan 8.370 nan 0.000 0.464 379 E N 0.119 120.332 120.200 0.021 0.000 2.033 379 E HA -0.193 4.157 4.350 0.001 0.000 0.199 379 E C 2.118 178.736 176.600 0.030 0.000 1.011 379 E CA 0.553 56.965 56.400 0.020 0.000 0.815 379 E CB -0.194 29.516 29.700 0.017 0.000 0.755 379 E HN 0.090 nan 8.360 nan 0.000 0.451 380 L N 0.834 122.084 121.223 0.046 0.000 2.081 380 L HA -0.180 4.160 4.340 0.001 0.000 0.212 380 L C 2.127 179.044 176.870 0.079 0.000 1.080 380 L CA 2.030 56.919 54.840 0.082 0.000 0.754 380 L CB -0.519 41.611 42.059 0.118 0.000 0.893 380 L HN 0.061 nan 8.230 nan 0.000 0.433 381 A N -1.709 121.135 122.820 0.040 0.000 2.067 381 A HA -0.078 4.242 4.320 0.001 0.000 0.217 381 A C 2.292 179.874 177.584 -0.004 0.000 1.156 381 A CA 1.193 53.231 52.037 0.002 0.000 0.683 381 A CB -0.684 18.312 19.000 -0.007 0.000 0.808 381 A HN 0.600 nan 8.150 nan 0.000 0.455 382 S N -1.055 114.650 115.700 0.009 0.000 2.575 382 S HA 0.344 4.815 4.470 0.001 0.000 0.215 382 S C 0.356 174.962 174.600 0.009 0.000 0.966 382 S CA -0.323 57.880 58.200 0.004 0.000 0.911 382 S CB -0.401 62.802 63.200 0.005 0.000 0.780 382 S HN 0.327 nan 8.310 nan 0.000 0.514 383 L N 2.361 123.597 121.223 0.022 0.000 2.307 383 L HA 0.394 4.734 4.340 0.001 0.000 0.282 383 L C -0.144 176.748 176.870 0.036 0.000 1.051 383 L CA -0.686 54.172 54.840 0.030 0.000 0.804 383 L CB 1.266 43.352 42.059 0.044 0.000 1.197 383 L HN 0.172 nan 8.230 nan 0.000 0.431 384 Q N 3.921 123.737 119.800 0.027 0.000 2.423 384 Q HA 0.247 4.588 4.340 0.001 0.000 0.235 384 Q C -0.682 175.349 176.000 0.052 0.000 1.100 384 Q CA -0.193 55.628 55.803 0.030 0.000 0.908 384 Q CB 1.114 29.861 28.738 0.015 0.000 1.312 384 Q HN 0.298 nan 8.270 nan 0.000 0.497 385 V N 2.984 122.958 119.914 0.100 0.000 2.394 385 V HA 0.288 4.408 4.120 0.001 0.000 0.282 385 V C 0.871 177.034 176.094 0.116 0.000 1.031 385 V CA -0.606 61.769 62.300 0.125 0.000 0.881 385 V CB 1.400 33.364 31.823 0.234 0.000 0.982 385 V HN 0.768 nan 8.190 nan 0.000 0.451 386 T N 2.149 116.745 114.554 0.071 0.000 2.788 386 T HA 0.370 4.721 4.350 0.001 0.000 0.280 386 T C 1.254 175.995 174.700 0.068 0.000 0.984 386 T CA -0.462 61.673 62.100 0.058 0.000 0.972 386 T CB 0.750 69.639 68.868 0.035 0.000 1.039 386 T HN 0.433 nan 8.240 nan 0.000 0.530 387 M N 0.301 119.933 119.600 0.053 0.000 2.080 387 M HA -0.153 4.328 4.480 0.001 0.000 0.260 387 M C 2.771 179.089 176.300 0.030 0.000 1.068 387 M CA 1.850 57.178 55.300 0.046 0.000 1.109 387 M CB -0.619 31.999 32.600 0.030 0.000 1.342 387 M HN 0.719 nan 8.290 nan 0.000 0.405 388 Q N 0.059 119.874 119.800 0.025 0.000 2.050 388 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 388 Q C 2.109 178.127 176.000 0.029 0.000 0.980 388 Q CA 1.591 57.405 55.803 0.019 0.000 0.840 388 Q CB -0.251 28.497 28.738 0.017 0.000 0.898 388 Q HN 0.596 nan 8.270 nan 0.000 0.424 389 Q N 0.160 119.984 119.800 0.041 0.000 2.061 389 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 389 Q C 2.126 178.180 176.000 0.089 0.000 0.984 389 Q CA 1.495 57.339 55.803 0.068 0.000 0.846 389 Q CB -0.268 28.490 28.738 0.032 0.000 0.902 389 Q HN 0.402 nan 8.270 nan 0.000 0.421 390 A N 0.549 123.375 122.820 0.009 0.000 1.933 390 A HA -0.286 4.034 4.320 0.001 0.000 0.218 390 A C 2.019 179.577 177.584 -0.043 0.000 1.175 390 A CA 1.709 53.698 52.037 -0.079 0.000 0.628 390 A CB -0.543 18.410 19.000 -0.078 0.000 0.814 390 A HN 0.296 nan 8.150 nan 0.000 0.444 391 Q N 0.019 119.810 119.800 -0.015 0.000 2.135 391 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 391 Q C 1.921 177.885 176.000 -0.060 0.000 0.981 391 Q CA 2.179 57.964 55.803 -0.030 0.000 0.856 391 Q CB -0.276 28.451 28.738 -0.018 0.000 0.902 391 Q HN 0.659 nan 8.270 nan 0.000 0.425 392 K N -1.002 119.357 120.400 -0.068 0.000 2.525 392 K HA -0.070 4.250 4.320 0.001 0.000 0.192 392 K C -0.137 176.159 176.600 -0.507 0.000 1.029 392 K CA 0.499 56.654 56.287 -0.220 0.000 1.029 392 K CB 0.184 32.564 32.500 -0.200 0.000 0.814 392 K HN 0.328 nan 8.250 nan 0.000 0.503 393 H N 0.000 119.003 119.070 -0.112 0.000 2.534 393 H HA 0.056 4.613 4.556 0.000 0.000 0.250 393 H C 0.824 176.043 175.328 -0.182 0.000 1.256 393 H CA 0.251 56.211 56.048 -0.147 0.000 1.000 393 H CB 0.896 30.547 29.762 -0.185 0.000 1.801 393 H HN 0.280 nan 8.280 nan 0.000 0.569 394 T N -1.818 112.679 114.554 -0.096 0.000 2.821 394 T HA -0.153 4.197 4.350 0.001 0.000 0.267 394 T C 1.598 176.253 174.700 -0.074 0.000 1.046 394 T CA 1.139 63.194 62.100 -0.075 0.000 1.139 394 T CB 0.241 69.080 68.868 -0.048 0.000 0.871 394 T HN 0.212 nan 8.240 nan 0.000 0.454 395 E N 1.194 121.352 120.200 -0.069 0.000 2.085 395 E HA -0.055 4.296 4.350 0.001 0.000 0.194 395 E C 2.154 178.605 176.600 -0.249 0.000 0.994 395 E CA 1.300 57.678 56.400 -0.038 0.000 0.801 395 E CB -0.504 29.252 29.700 0.094 0.000 0.743 395 E HN 0.555 nan 8.360 nan 0.000 0.453 396 M N 0.184 119.458 119.600 -0.544 0.000 2.149 396 M HA -0.174 4.306 4.480 0.001 0.000 0.261 396 M C 1.871 177.948 176.300 -0.372 0.000 1.064 396 M CA 1.604 56.360 55.300 -0.907 0.000 1.102 396 M CB -0.030 32.219 32.600 -0.585 0.000 1.369 396 M HN 0.110 nan 8.290 nan 0.000 0.408 397 I N -0.610 119.839 120.570 -0.202 0.000 2.315 397 I HA -0.248 3.922 4.170 0.001 0.000 0.248 397 I C 2.160 178.335 176.117 0.097 0.000 1.117 397 I CA 1.328 62.611 61.300 -0.027 0.000 1.404 397 I CB -0.723 37.258 38.000 -0.031 0.000 1.071 397 I HN 0.294 nan 8.210 nan 0.000 0.419 398 T N 0.194 114.766 114.554 0.031 0.000 2.720 398 T HA -0.185 4.166 4.350 0.001 0.000 0.268 398 T C 1.924 176.635 174.700 0.018 0.000 1.037 398 T CA 2.110 64.233 62.100 0.040 0.000 1.144 398 T CB -0.318 68.567 68.868 0.028 0.000 0.864 398 T HN 0.374 nan 8.240 nan 0.000 0.444 399 T N 2.275 116.835 114.554 0.010 0.000 2.746 399 T HA 0.039 4.390 4.350 0.001 0.000 0.267 399 T C 1.973 176.686 174.700 0.022 0.000 1.039 399 T CA 0.845 62.976 62.100 0.052 0.000 1.142 399 T CB -0.421 68.559 68.868 0.187 0.000 0.866 399 T HN 0.265 nan 8.240 nan 0.000 0.444 400 L N 0.702 121.946 121.223 0.037 0.000 2.012 400 L HA -0.136 4.204 4.340 0.001 0.000 0.210 400 L C 2.712 179.573 176.870 -0.014 0.000 1.073 400 L CA 1.474 56.360 54.840 0.076 0.000 0.748 400 L CB -0.526 41.655 42.059 0.204 0.000 0.891 400 L HN 0.221 nan 8.230 nan 0.000 0.431 401 K N 0.770 121.094 120.400 -0.127 0.000 2.001 401 K HA -0.299 4.022 4.320 0.001 0.000 0.214 401 K C 2.260 178.719 176.600 -0.235 0.000 1.050 401 K CA 2.044 58.045 56.287 -0.478 0.000 0.934 401 K CB -0.101 32.106 32.500 -0.488 0.000 0.718 401 K HN 0.077 nan 8.250 nan 0.000 0.443 402 K N 0.889 121.224 120.400 -0.108 0.000 2.063 402 K HA -0.146 4.175 4.320 0.001 0.000 0.208 402 K C 2.008 178.602 176.600 -0.010 0.000 1.048 402 K CA 1.883 58.143 56.287 -0.046 0.000 0.928 402 K CB -0.223 32.271 32.500 -0.010 0.000 0.713 402 K HN 0.480 nan 8.250 nan 0.000 0.442 403 I N -2.469 118.097 120.570 -0.008 0.000 3.684 403 I HA 0.005 4.175 4.170 0.001 0.000 0.304 403 I C 1.143 177.309 176.117 0.081 0.000 1.278 403 I CA 0.207 61.532 61.300 0.042 0.000 1.272 403 I CB -0.046 37.925 38.000 -0.048 0.000 1.029 403 I HN -0.043 nan 8.210 nan 0.000 0.458 404 R N 2.344 122.854 120.500 0.017 0.000 2.159 404 R HA -0.056 4.285 4.340 0.001 0.000 0.237 404 R C 1.513 177.842 176.300 0.047 0.000 1.131 404 R CA 1.416 57.529 56.100 0.021 0.000 0.982 404 R CB -0.358 29.918 30.300 -0.040 0.000 0.868 404 R HN 0.566 nan 8.270 nan 0.000 0.453 405 R N -0.109 120.423 120.500 0.053 0.000 2.609 405 R HA 0.110 4.451 4.340 0.001 0.000 0.326 405 R C -0.531 175.827 176.300 0.096 0.000 1.090 405 R CA -0.307 55.824 56.100 0.051 0.000 1.072 405 R CB -0.133 30.179 30.300 0.019 0.000 1.330 405 R HN 0.032 nan 8.270 nan 0.000 0.572 406 F N 3.585 123.529 119.950 -0.010 0.000 2.600 406 F HA 0.184 4.710 4.527 -0.000 0.000 0.345 406 F C 0.890 176.689 175.800 -0.001 0.000 1.271 406 F CA -0.692 57.306 58.000 -0.003 0.000 1.138 406 F CB 0.672 39.673 39.000 0.002 0.000 1.449 406 F HN -0.170 nan 8.300 nan 0.000 0.645 407 K N 3.014 123.248 120.400 -0.276 0.000 2.362 407 K HA -0.049 4.271 4.320 0.001 0.000 0.200 407 K C 2.031 178.446 176.600 -0.310 0.000 1.046 407 K CA 0.758 56.915 56.287 -0.216 0.000 0.952 407 K CB -0.528 31.884 32.500 -0.147 0.000 0.753 407 K HN 0.501 nan 8.250 nan 0.000 0.466 408 V N 0.689 120.222 119.914 -0.636 0.000 2.568 408 V HA -0.127 3.994 4.120 0.001 0.000 0.253 408 V C 1.178 177.127 176.094 -0.241 0.000 1.072 408 V CA 1.222 63.204 62.300 -0.530 0.000 1.084 408 V CB -0.349 30.948 31.823 -0.876 0.000 0.676 408 V HN 0.228 nan 8.190 nan 0.000 0.469 409 S N -1.413 114.204 115.700 -0.138 0.000 2.775 409 S HA 0.272 4.743 4.470 0.001 0.000 0.277 409 S C 0.503 175.144 174.600 0.069 0.000 1.156 409 S CA -0.561 57.673 58.200 0.056 0.000 1.081 409 S CB 1.562 64.891 63.200 0.215 0.000 1.054 409 S HN 0.402 nan 8.310 nan 0.000 0.482 410 Q N 3.716 123.533 119.800 0.028 0.000 2.112 410 Q HA -0.120 4.221 4.340 0.001 0.000 0.206 410 Q C 1.300 177.330 176.000 0.050 0.000 0.987 410 Q CA 2.448 58.270 55.803 0.031 0.000 0.858 410 Q CB -0.149 28.597 28.738 0.014 0.000 0.905 410 Q HN 0.732 nan 8.270 nan 0.000 0.420 411 V N 0.825 120.772 119.914 0.055 0.000 2.343 411 V HA -0.276 3.845 4.120 0.001 0.000 0.247 411 V C 2.302 178.440 176.094 0.072 0.000 1.051 411 V CA 1.753 64.086 62.300 0.055 0.000 1.036 411 V CB -0.494 31.358 31.823 0.048 0.000 0.654 411 V HN 0.406 nan 8.190 nan 0.000 0.451 412 I N -0.688 119.948 120.570 0.109 0.000 2.179 412 I HA -0.324 3.847 4.170 0.001 0.000 0.242 412 I C 2.560 178.744 176.117 0.113 0.000 1.088 412 I CA 1.883 63.256 61.300 0.122 0.000 1.357 412 I CB -0.304 37.812 38.000 0.193 0.000 1.051 412 I HN 0.278 nan 8.210 nan 0.000 0.409 413 M N 0.005 119.681 119.600 0.127 0.000 2.080 413 M HA -0.260 4.220 4.480 0.001 0.000 0.260 413 M C 2.203 178.541 176.300 0.064 0.000 1.068 413 M CA 1.956 57.312 55.300 0.093 0.000 1.109 413 M CB -0.597 32.047 32.600 0.074 0.000 1.342 413 M HN 0.208 nan 8.290 nan 0.000 0.405 414 E N 0.276 120.509 120.200 0.054 0.000 2.031 414 E HA -0.185 4.166 4.350 0.001 0.000 0.193 414 E C 2.081 178.706 176.600 0.043 0.000 0.994 414 E CA 1.081 57.506 56.400 0.042 0.000 0.800 414 E CB -0.125 29.595 29.700 0.033 0.000 0.752 414 E HN 0.451 nan 8.360 nan 0.000 0.447 415 K N 0.767 121.194 120.400 0.045 0.000 2.057 415 K HA -0.083 4.238 4.320 0.001 0.000 0.206 415 K C 2.466 179.099 176.600 0.055 0.000 1.050 415 K CA 1.472 57.784 56.287 0.041 0.000 0.935 415 K CB -0.441 32.082 32.500 0.039 0.000 0.715 415 K HN 0.134 nan 8.250 nan 0.000 0.439 416 S N 0.849 116.589 115.700 0.068 0.000 2.402 416 S HA -0.103 4.367 4.470 0.001 0.000 0.229 416 S C 2.124 176.794 174.600 0.117 0.000 1.021 416 S CA 1.531 59.785 58.200 0.090 0.000 0.974 416 S CB -0.681 62.561 63.200 0.070 0.000 0.800 416 S HN 0.191 nan 8.310 nan 0.000 0.484 417 T N 2.890 117.499 114.554 0.091 0.000 2.737 417 T HA 0.007 4.357 4.350 0.001 0.000 0.265 417 T C 1.839 176.607 174.700 0.113 0.000 1.038 417 T CA 1.509 63.676 62.100 0.111 0.000 1.144 417 T CB -0.430 68.481 68.868 0.072 0.000 0.866 417 T HN 0.343 nan 8.240 nan 0.000 0.434 418 M N 0.704 120.339 119.600 0.058 0.000 2.149 418 M HA -0.067 4.414 4.480 0.001 0.000 0.261 418 M C 1.862 178.145 176.300 -0.029 0.000 1.064 418 M CA 1.561 56.867 55.300 0.010 0.000 1.102 418 M CB -0.692 31.905 32.600 -0.005 0.000 1.369 418 M HN 0.174 nan 8.290 nan 0.000 0.408 419 L N -0.338 120.890 121.223 0.008 0.000 2.068 419 L HA -0.149 4.192 4.340 0.001 0.000 0.204 419 L C 2.458 179.358 176.870 0.049 0.000 1.076 419 L CA 1.729 56.544 54.840 -0.042 0.000 0.753 419 L CB -1.911 40.209 42.059 0.103 0.000 0.910 419 L HN 0.403 nan 8.230 nan 0.000 0.439 420 Y N 0.687 121.036 120.300 0.081 0.000 2.165 420 Y HA -0.305 4.246 4.550 0.001 0.000 0.286 420 Y C 2.440 178.382 175.900 0.071 0.000 1.155 420 Y CA 1.907 60.086 58.100 0.131 0.000 1.164 420 Y CB -0.110 38.403 38.460 0.089 0.000 0.978 420 Y HN 0.281 nan 8.280 nan 0.000 0.513 421 N N 0.804 119.513 118.700 0.015 0.000 2.043 421 N HA -0.221 4.520 4.740 0.001 0.000 0.193 421 N C 1.832 177.243 175.510 -0.165 0.000 1.037 421 N CA 1.739 54.740 53.050 -0.082 0.000 0.851 421 N CB -0.571 37.916 38.487 0.001 0.000 1.027 421 N HN 0.359 nan 8.380 nan 0.000 0.422 422 K N -0.557 119.719 120.400 -0.205 0.000 2.077 422 K HA -0.167 4.153 4.320 0.001 0.000 0.213 422 K C 1.651 178.060 176.600 -0.318 0.000 1.051 422 K CA 1.516 57.611 56.287 -0.320 0.000 0.929 422 K CB -0.170 32.013 32.500 -0.529 0.000 0.715 422 K HN 0.081 nan 8.250 nan 0.000 0.451 423 F N 0.850 120.721 119.950 -0.132 0.000 2.270 423 F HA -0.024 4.503 4.527 0.000 0.000 0.295 423 F C 2.156 177.843 175.800 -0.189 0.000 1.087 423 F CA 1.096 59.013 58.000 -0.138 0.000 1.365 423 F CB -0.297 38.633 39.000 -0.118 0.000 1.056 423 F HN 0.074 nan 8.300 nan 0.000 0.506 424 K N -0.156 120.152 120.400 -0.154 0.000 2.062 424 K HA -0.109 4.212 4.320 0.001 0.000 0.205 424 K C 1.452 177.987 176.600 -0.109 0.000 1.051 424 K CA 1.632 57.792 56.287 -0.211 0.000 0.941 424 K CB -0.459 31.778 32.500 -0.439 0.000 0.719 424 K HN 0.079 nan 8.250 nan 0.000 0.440 425 N N 0.731 119.368 118.700 -0.105 0.000 2.396 425 N HA -0.036 4.704 4.740 0.001 0.000 0.180 425 N C 1.004 176.489 175.510 -0.043 0.000 1.028 425 N CA 0.497 53.507 53.050 -0.067 0.000 0.893 425 N CB -0.117 38.328 38.487 -0.070 0.000 0.967 425 N HN 0.327 nan 8.380 nan 0.000 0.440 426 M N 0.000 119.581 119.600 -0.032 0.000 2.572 426 M HA 0.000 4.480 4.480 0.001 0.000 0.227 426 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 426 M CB 0.000 32.631 32.600 0.052 0.000 1.302 426 M HN 0.000 nan 8.290 nan 0.000 0.411