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 1am9_1_C DATA FIRST_RESID 319 DATA SEQUENCE QSRGEKRTAH NAIEKRYRSS INDKIIELKD LVVGTEAKLN KSAVLRKAID DATA SEQUENCE YIRFLQHSNQ KLKQENLSLR TAVHKSKSLK DL 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 319 Q HA 0.000 nan 4.340 nan 0.000 0.214 319 Q C 0.000 176.001 176.000 0.002 0.000 1.003 319 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 319 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 320 S N -0.024 115.678 115.700 0.004 0.000 2.693 320 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 320 S C 1.285 175.887 174.600 0.003 0.000 1.192 320 S CA 0.106 58.307 58.200 0.003 0.000 0.994 320 S CB 1.481 64.683 63.200 0.004 0.000 1.012 320 S HN 0.861 nan 8.310 nan 0.000 0.550 321 R N 0.791 121.292 120.500 0.001 0.000 2.112 321 R HA -0.041 4.299 4.340 -0.000 0.000 0.242 321 R C 2.538 178.844 176.300 0.009 0.000 1.137 321 R CA 2.597 58.698 56.100 0.002 0.000 0.944 321 R CB -2.260 28.040 30.300 -0.000 0.000 0.857 321 R HN 1.038 nan 8.270 nan 0.000 0.435 322 G N 0.572 109.378 108.800 0.010 0.000 2.422 322 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 322 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 322 G C 1.660 176.571 174.900 0.019 0.000 1.146 322 G CA 0.899 46.007 45.100 0.014 0.000 0.769 322 G HN 0.709 nan 8.290 nan 0.000 0.547 323 E N 0.359 120.568 120.200 0.016 0.000 2.047 323 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 323 E C 2.543 179.159 176.600 0.027 0.000 0.987 323 E CA 0.874 57.285 56.400 0.018 0.000 0.799 323 E CB -0.072 29.636 29.700 0.013 0.000 0.752 323 E HN 0.363 nan 8.360 nan 0.000 0.449 324 K N 0.691 121.105 120.400 0.023 0.000 2.032 324 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 324 K C 2.289 178.928 176.600 0.065 0.000 1.048 324 K CA 1.068 57.373 56.287 0.029 0.000 0.927 324 K CB -0.177 32.325 32.500 0.004 0.000 0.712 324 K HN -0.004 nan 8.250 nan 0.000 0.441 325 R N 0.556 121.091 120.500 0.058 0.000 2.103 325 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 325 R C 2.290 178.642 176.300 0.087 0.000 1.132 325 R CA 2.341 58.492 56.100 0.086 0.000 0.925 325 R CB -0.539 29.792 30.300 0.052 0.000 0.842 325 R HN 0.187 nan 8.270 nan 0.000 0.430 326 T N 0.572 115.157 114.554 0.052 0.000 2.737 326 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 326 T C 1.712 176.435 174.700 0.038 0.000 1.040 326 T CA 1.461 63.582 62.100 0.036 0.000 1.142 326 T CB -0.274 68.609 68.868 0.025 0.000 0.861 326 T HN 0.490 nan 8.240 nan 0.000 0.456 327 A N 0.974 123.826 122.820 0.053 0.000 1.873 327 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 327 A C 2.038 179.667 177.584 0.074 0.000 1.186 327 A CA 2.025 54.094 52.037 0.053 0.000 0.616 327 A CB -0.951 18.081 19.000 0.053 0.000 0.823 327 A HN 0.619 nan 8.150 nan 0.000 0.442 328 H N 0.731 119.803 119.070 0.003 0.000 2.422 328 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 328 H C 1.743 177.077 175.328 0.010 0.000 1.098 328 H CA 2.033 58.082 56.048 0.001 0.000 1.315 328 H CB -0.158 29.601 29.762 -0.005 0.000 1.382 328 H HN 0.416 nan 8.280 nan 0.000 0.523 329 N N 0.076 118.713 118.700 -0.106 0.000 2.188 329 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 329 N C 1.894 177.339 175.510 -0.108 0.000 1.018 329 N CA 1.266 54.225 53.050 -0.151 0.000 0.858 329 N CB -0.537 37.922 38.487 -0.048 0.000 0.989 329 N HN 0.529 nan 8.380 nan 0.000 0.426 330 A N 0.620 123.408 122.820 -0.053 0.000 1.968 330 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 330 A C 2.261 179.829 177.584 -0.026 0.000 1.169 330 A CA 0.520 52.541 52.037 -0.027 0.000 0.638 330 A CB -0.427 18.571 19.000 -0.004 0.000 0.812 330 A HN 0.166 nan 8.150 nan 0.000 0.446 331 I N -0.663 119.886 120.570 -0.036 0.000 2.163 331 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 331 I C 2.529 178.636 176.117 -0.017 0.000 1.081 331 I CA 1.823 63.119 61.300 -0.008 0.000 1.353 331 I CB -0.245 37.777 38.000 0.037 0.000 1.054 331 I HN 0.374 nan 8.210 nan 0.000 0.407 332 E N 1.434 121.548 120.200 -0.143 0.000 2.209 332 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 332 E C 2.049 178.671 176.600 0.037 0.000 0.993 332 E CA 1.442 57.800 56.400 -0.070 0.000 0.819 332 E CB -0.151 29.383 29.700 -0.277 0.000 0.745 332 E HN 0.273 nan 8.360 nan 0.000 0.477 333 K N 0.270 120.663 120.400 -0.012 0.000 2.057 333 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 333 K C 2.354 178.961 176.600 0.011 0.000 1.050 333 K CA 1.431 57.716 56.287 -0.003 0.000 0.935 333 K CB -0.194 32.297 32.500 -0.014 0.000 0.715 333 K HN 0.083 nan 8.250 nan 0.000 0.439 334 R N -0.431 120.086 120.500 0.028 0.000 2.096 334 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 334 R C 2.264 178.600 176.300 0.060 0.000 1.127 334 R CA 1.437 57.558 56.100 0.035 0.000 0.968 334 R CB -0.542 29.783 30.300 0.042 0.000 0.861 334 R HN 0.318 nan 8.270 nan 0.000 0.440 335 Y N 1.327 121.612 120.300 -0.025 0.000 2.145 335 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 335 Y C 2.104 177.996 175.900 -0.014 0.000 1.145 335 Y CA 1.755 59.846 58.100 -0.016 0.000 1.148 335 Y CB -0.219 38.230 38.460 -0.017 0.000 0.981 335 Y HN -0.013 nan 8.280 nan 0.000 0.507 336 R N -0.284 120.103 120.500 -0.187 0.000 2.083 336 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 336 R C 2.353 178.534 176.300 -0.199 0.000 1.137 336 R CA 1.916 57.867 56.100 -0.248 0.000 0.951 336 R CB -0.524 29.722 30.300 -0.090 0.000 0.851 336 R HN 0.334 nan 8.270 nan 0.000 0.434 337 S N 0.652 116.284 115.700 -0.112 0.000 2.399 337 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 337 S C 2.062 176.605 174.600 -0.096 0.000 1.022 337 S CA 1.442 59.593 58.200 -0.083 0.000 0.983 337 S CB -0.256 62.917 63.200 -0.045 0.000 0.803 337 S HN 0.479 nan 8.310 nan 0.000 0.480 338 S N 1.798 117.429 115.700 -0.115 0.000 2.400 338 S HA -0.036 4.434 4.470 -0.000 0.000 0.232 338 S C 1.690 176.215 174.600 -0.125 0.000 1.025 338 S CA 0.968 59.111 58.200 -0.094 0.000 0.993 338 S CB -0.577 62.586 63.200 -0.063 0.000 0.808 338 S HN 0.530 nan 8.310 nan 0.000 0.478 339 I N 1.472 121.917 120.570 -0.209 0.000 2.512 339 I HA -0.013 4.157 4.170 -0.000 0.000 0.247 339 I C 2.176 178.223 176.117 -0.116 0.000 1.094 339 I CA 0.524 61.717 61.300 -0.179 0.000 1.427 339 I CB -0.405 37.430 38.000 -0.275 0.000 1.149 339 I HN 0.226 nan 8.210 nan 0.000 0.438 340 N N 1.226 119.855 118.700 -0.118 0.000 2.223 340 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 340 N C 1.218 176.696 175.510 -0.053 0.000 1.016 340 N CA 1.362 54.367 53.050 -0.076 0.000 0.863 340 N CB -0.389 38.057 38.487 -0.070 0.000 0.983 340 N HN 0.327 nan 8.380 nan 0.000 0.429 341 D N 0.634 121.002 120.400 -0.054 0.000 2.224 341 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 341 D C 1.662 177.945 176.300 -0.027 0.000 0.965 341 D CA 0.850 54.829 54.000 -0.036 0.000 0.852 341 D CB 0.036 40.817 40.800 -0.033 0.000 0.947 341 D HN 0.326 nan 8.370 nan 0.000 0.494 342 K N 0.027 120.407 120.400 -0.033 0.000 2.186 342 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 342 K C 2.134 178.725 176.600 -0.015 0.000 1.052 342 K CA 0.243 56.517 56.287 -0.021 0.000 0.965 342 K CB 0.259 32.745 32.500 -0.024 0.000 0.746 342 K HN 0.124 nan 8.250 nan 0.000 0.457 343 I N 1.116 121.672 120.570 -0.024 0.000 2.286 343 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 343 I C 2.118 178.229 176.117 -0.011 0.000 1.115 343 I CA 1.221 62.511 61.300 -0.016 0.000 1.392 343 I CB -0.164 37.822 38.000 -0.024 0.000 1.065 343 I HN 0.114 nan 8.210 nan 0.000 0.418 344 I N 0.441 121.003 120.570 -0.014 0.000 2.252 344 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 344 I C 2.483 178.598 176.117 -0.004 0.000 1.102 344 I CA 1.382 62.676 61.300 -0.011 0.000 1.385 344 I CB -0.326 37.666 38.000 -0.014 0.000 1.064 344 I HN 0.216 nan 8.210 nan 0.000 0.414 345 E N 0.807 121.006 120.200 -0.002 0.000 2.058 345 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 345 E C 2.328 178.938 176.600 0.018 0.000 0.997 345 E CA 1.319 57.724 56.400 0.007 0.000 0.801 345 E CB -0.086 29.618 29.700 0.006 0.000 0.746 345 E HN 0.436 nan 8.360 nan 0.000 0.450 346 L N 0.802 122.036 121.223 0.019 0.000 2.131 346 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 346 L C 2.664 179.549 176.870 0.026 0.000 1.092 346 L CA 0.971 55.832 54.840 0.035 0.000 0.759 346 L CB -0.373 41.705 42.059 0.031 0.000 0.903 346 L HN 0.081 nan 8.230 nan 0.000 0.435 347 K N 0.303 120.707 120.400 0.007 0.000 2.026 347 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 347 K C 1.539 178.132 176.600 -0.012 0.000 1.048 347 K CA 1.808 58.091 56.287 -0.006 0.000 0.929 347 K CB -0.050 32.444 32.500 -0.011 0.000 0.713 347 K HN 0.263 nan 8.250 nan 0.000 0.439 348 D N 0.970 121.368 120.400 -0.003 0.000 2.178 348 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 348 D C 1.988 178.288 176.300 -0.000 0.000 0.980 348 D CA 0.802 54.800 54.000 -0.004 0.000 0.842 348 D CB -0.096 40.706 40.800 0.002 0.000 0.948 348 D HN 0.231 nan 8.370 nan 0.000 0.472 349 L N 0.368 121.606 121.223 0.025 0.000 2.156 349 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 349 L C 2.342 179.203 176.870 -0.015 0.000 1.095 349 L CA 0.618 55.497 54.840 0.065 0.000 0.770 349 L CB -0.048 42.098 42.059 0.144 0.000 0.914 349 L HN 0.040 nan 8.230 nan 0.000 0.439 350 V N -3.821 116.052 119.914 -0.068 0.000 3.125 350 V HA 0.069 4.189 4.120 -0.000 0.000 0.249 350 V C 1.540 177.515 176.094 -0.199 0.000 1.113 350 V CA 0.749 62.920 62.300 -0.216 0.000 1.106 350 V CB 0.530 32.284 31.823 -0.115 0.000 0.768 350 V HN 0.208 nan 8.190 nan 0.000 0.468 351 V N -2.414 117.433 119.914 -0.113 0.000 3.337 351 V HA 0.837 4.957 4.120 -0.000 0.000 0.307 351 V C 0.819 176.873 176.094 -0.068 0.000 1.505 351 V CA -0.032 62.212 62.300 -0.094 0.000 1.072 351 V CB -0.668 31.114 31.823 -0.069 0.000 0.929 351 V HN 1.482 nan 8.190 nan 0.000 0.455 352 G N -0.156 108.609 108.800 -0.058 0.000 2.733 352 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 352 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 352 G C 0.624 175.509 174.900 -0.025 0.000 1.373 352 G CA -0.008 45.070 45.100 -0.037 0.000 0.838 352 G HN 1.397 nan 8.290 nan 0.000 0.588 353 T N -0.839 113.705 114.554 -0.017 0.000 2.803 353 T HA 0.241 4.591 4.350 -0.000 0.000 0.269 353 T C 2.409 177.100 174.700 -0.014 0.000 1.052 353 T CA 3.567 65.660 62.100 -0.012 0.000 1.136 353 T CB -0.530 68.334 68.868 -0.008 0.000 0.864 353 T HN 1.955 nan 8.240 nan 0.000 0.467 354 E N 0.661 120.851 120.200 -0.017 0.000 2.122 354 E HA 0.630 4.979 4.350 -0.000 0.000 0.190 354 E C 1.606 178.195 176.600 -0.019 0.000 0.977 354 E CA 0.680 57.070 56.400 -0.016 0.000 0.820 354 E CB -0.859 28.831 29.700 -0.016 0.000 0.770 354 E HN 1.046 nan 8.360 nan 0.000 0.462 355 A N -0.217 122.590 122.820 -0.023 0.000 2.409 355 A HA 0.563 4.883 4.320 -0.000 0.000 0.246 355 A C 0.647 178.218 177.584 -0.022 0.000 1.099 355 A CA 0.657 52.679 52.037 -0.025 0.000 0.789 355 A CB -0.038 18.942 19.000 -0.033 0.000 1.053 355 A HN 0.966 nan 8.150 nan 0.000 0.503 356 K N -0.166 120.222 120.400 -0.021 0.000 2.471 356 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 356 K C -1.349 175.240 176.600 -0.019 0.000 0.938 356 K CA -0.362 55.914 56.287 -0.018 0.000 0.796 356 K CB 1.462 33.953 32.500 -0.015 0.000 1.161 356 K HN 1.668 nan 8.250 nan 0.000 0.425 357 L N 1.163 122.375 121.223 -0.018 0.000 2.506 357 L HA 0.533 4.873 4.340 -0.000 0.000 0.257 357 L C -0.582 176.280 176.870 -0.014 0.000 0.964 357 L CA -0.512 54.317 54.840 -0.018 0.000 0.836 357 L CB 2.277 44.323 42.059 -0.022 0.000 1.384 357 L HN 0.957 nan 8.230 nan 0.000 0.410 358 N N 2.021 120.714 118.700 -0.012 0.000 2.467 358 N HA 0.256 4.996 4.740 -0.000 0.000 0.262 358 N C 0.266 175.771 175.510 -0.009 0.000 1.234 358 N CA -0.463 52.581 53.050 -0.010 0.000 0.952 358 N CB 0.903 39.385 38.487 -0.008 0.000 1.158 358 N HN 0.637 nan 8.380 nan 0.000 0.463 359 K N 0.356 120.750 120.400 -0.009 0.000 2.034 359 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 359 K C 2.005 178.602 176.600 -0.004 0.000 1.051 359 K CA 2.282 58.564 56.287 -0.009 0.000 0.931 359 K CB -0.382 32.111 32.500 -0.012 0.000 0.715 359 K HN 0.770 nan 8.250 nan 0.000 0.446 360 S N 0.791 116.490 115.700 -0.002 0.000 2.402 360 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 360 S C 2.245 176.846 174.600 0.003 0.000 1.021 360 S CA 0.858 59.059 58.200 0.002 0.000 0.974 360 S CB -0.241 62.961 63.200 0.003 0.000 0.800 360 S HN 0.345 nan 8.310 nan 0.000 0.484 361 A N 1.453 124.273 122.820 -0.000 0.000 1.929 361 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 361 A C 2.375 179.958 177.584 -0.001 0.000 1.176 361 A CA 1.281 53.317 52.037 -0.002 0.000 0.628 361 A CB -0.980 18.016 19.000 -0.007 0.000 0.816 361 A HN 0.393 nan 8.150 nan 0.000 0.444 362 V N 0.299 120.212 119.914 -0.002 0.000 2.295 362 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 362 V C 2.551 178.653 176.094 0.013 0.000 1.049 362 V CA 2.000 64.300 62.300 -0.000 0.000 1.024 362 V CB -0.641 31.180 31.823 -0.003 0.000 0.648 362 V HN 0.589 nan 8.190 nan 0.000 0.447 363 L N -0.359 120.871 121.223 0.012 0.000 2.141 363 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 363 L C 2.652 179.538 176.870 0.027 0.000 1.094 363 L CA 1.571 56.423 54.840 0.020 0.000 0.763 363 L CB -0.618 41.449 42.059 0.013 0.000 0.908 363 L HN 0.279 nan 8.230 nan 0.000 0.437 364 R N 0.917 121.430 120.500 0.022 0.000 2.075 364 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 364 R C 2.155 178.478 176.300 0.038 0.000 1.126 364 R CA 1.456 57.572 56.100 0.027 0.000 0.963 364 R CB -0.110 30.201 30.300 0.018 0.000 0.858 364 R HN 0.195 nan 8.270 nan 0.000 0.435 365 K N -0.255 120.163 120.400 0.031 0.000 2.097 365 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 365 K C 2.061 178.717 176.600 0.095 0.000 1.050 365 K CA 1.216 57.525 56.287 0.036 0.000 0.938 365 K CB -0.157 32.338 32.500 -0.008 0.000 0.718 365 K HN 0.261 nan 8.250 nan 0.000 0.442 366 A N 1.507 124.382 122.820 0.092 0.000 1.933 366 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 366 A C 2.094 179.752 177.584 0.124 0.000 1.175 366 A CA 1.306 53.426 52.037 0.138 0.000 0.628 366 A CB -0.576 18.477 19.000 0.090 0.000 0.814 366 A HN 0.173 nan 8.150 nan 0.000 0.444 367 I N -0.061 120.558 120.570 0.082 0.000 2.252 367 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 367 I C 1.613 177.778 176.117 0.079 0.000 1.102 367 I CA 1.484 62.820 61.300 0.060 0.000 1.385 367 I CB -0.361 37.665 38.000 0.043 0.000 1.064 367 I HN 0.250 nan 8.210 nan 0.000 0.414 368 D N -0.330 120.136 120.400 0.111 0.000 2.234 368 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 368 D C 1.905 178.352 176.300 0.245 0.000 0.962 368 D CA 0.959 55.045 54.000 0.143 0.000 0.855 368 D CB -0.244 40.629 40.800 0.122 0.000 0.951 368 D HN 0.297 nan 8.370 nan 0.000 0.500 369 Y N 1.797 122.153 120.300 0.093 0.000 2.163 369 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 369 Y C 2.166 178.153 175.900 0.146 0.000 1.136 369 Y CA 0.618 58.810 58.100 0.154 0.000 1.147 369 Y CB -0.631 37.885 38.460 0.092 0.000 0.987 369 Y HN -0.133 nan 8.280 nan 0.000 0.509 370 I N 0.009 120.586 120.570 0.013 0.000 2.118 370 I HA -0.389 3.781 4.170 -0.000 0.000 0.241 370 I C 2.562 178.573 176.117 -0.176 0.000 1.070 370 I CA 1.594 62.809 61.300 -0.141 0.000 1.327 370 I CB -0.379 37.574 38.000 -0.080 0.000 1.034 370 I HN 0.149 nan 8.210 nan 0.000 0.405 371 R N 0.118 120.545 120.500 -0.122 0.000 2.096 371 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 371 R C 2.320 178.386 176.300 -0.389 0.000 1.127 371 R CA 1.555 57.474 56.100 -0.301 0.000 0.968 371 R CB -0.883 29.319 30.300 -0.163 0.000 0.861 371 R HN 0.341 nan 8.270 nan 0.000 0.440 372 F N 2.057 121.944 119.950 -0.105 0.000 2.046 372 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 372 F C 2.063 177.828 175.800 -0.057 0.000 1.123 372 F CA 1.417 59.433 58.000 0.026 0.000 1.199 372 F CB -0.611 38.475 39.000 0.143 0.000 0.972 372 F HN -0.139 nan 8.300 nan 0.000 0.474 373 L N 0.084 120.919 121.223 -0.647 0.000 2.127 373 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 373 L C 2.571 179.154 176.870 -0.478 0.000 1.089 373 L CA 1.648 56.109 54.840 -0.633 0.000 0.757 373 L CB -0.850 40.930 42.059 -0.465 0.000 0.899 373 L HN 0.346 nan 8.230 nan 0.000 0.434 374 Q N -1.058 118.488 119.800 -0.425 0.000 2.083 374 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 374 Q C 2.072 177.909 176.000 -0.271 0.000 0.969 374 Q CA 1.453 57.056 55.803 -0.333 0.000 0.838 374 Q CB -0.136 28.396 28.738 -0.343 0.000 0.900 374 Q HN 0.657 nan 8.270 nan 0.000 0.436 375 H N -0.695 118.232 119.070 -0.239 0.000 2.357 375 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 375 H C 2.473 177.659 175.328 -0.235 0.000 1.082 375 H CA 1.032 56.964 56.048 -0.192 0.000 1.342 375 H CB 0.107 29.784 29.762 -0.142 0.000 1.389 375 H HN 0.113 nan 8.280 nan 0.000 0.511 376 S N 0.416 115.936 115.700 -0.301 0.000 2.353 376 S HA -0.254 4.216 4.470 -0.000 0.000 0.222 376 S C 2.173 176.671 174.600 -0.170 0.000 1.035 376 S CA 1.504 59.525 58.200 -0.298 0.000 1.025 376 S CB -0.411 62.442 63.200 -0.578 0.000 0.902 376 S HN 0.485 nan 8.310 nan 0.000 0.440 377 N N 0.621 119.205 118.700 -0.192 0.000 2.060 377 N HA -0.237 4.503 4.740 -0.000 0.000 0.195 377 N C 2.034 177.498 175.510 -0.075 0.000 1.028 377 N CA 1.911 54.888 53.050 -0.122 0.000 0.861 377 N CB -0.462 37.947 38.487 -0.130 0.000 1.029 377 N HN 0.664 nan 8.380 nan 0.000 0.428 378 Q N 0.602 120.365 119.800 -0.062 0.000 2.084 378 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 378 Q C 1.764 177.749 176.000 -0.026 0.000 0.978 378 Q CA 1.336 57.120 55.803 -0.031 0.000 0.844 378 Q CB 0.081 28.817 28.738 -0.004 0.000 0.898 378 Q HN 0.376 nan 8.270 nan 0.000 0.426 379 K N 0.186 120.570 120.400 -0.028 0.000 2.057 379 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 379 K C 2.222 178.813 176.600 -0.016 0.000 1.049 379 K CA 1.136 57.412 56.287 -0.018 0.000 0.931 379 K CB -0.105 32.387 32.500 -0.013 0.000 0.714 379 K HN 0.215 nan 8.250 nan 0.000 0.440 380 L N 1.137 122.344 121.223 -0.025 0.000 2.083 380 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 380 L C 2.301 179.161 176.870 -0.017 0.000 1.083 380 L CA 1.434 56.263 54.840 -0.018 0.000 0.752 380 L CB -0.293 41.750 42.059 -0.027 0.000 0.899 380 L HN 0.170 nan 8.230 nan 0.000 0.433 381 K N -0.491 119.896 120.400 -0.023 0.000 2.062 381 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 381 K C 2.110 178.701 176.600 -0.015 0.000 1.051 381 K CA 1.214 57.490 56.287 -0.020 0.000 0.941 381 K CB -0.093 32.393 32.500 -0.024 0.000 0.719 381 K HN 0.097 nan 8.250 nan 0.000 0.440 382 Q N 1.698 121.489 119.800 -0.014 0.000 2.135 382 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 382 Q C 1.775 177.771 176.000 -0.006 0.000 0.981 382 Q CA 1.719 57.516 55.803 -0.010 0.000 0.856 382 Q CB -0.057 28.675 28.738 -0.009 0.000 0.902 382 Q HN 0.264 nan 8.270 nan 0.000 0.425 383 E N -0.480 119.717 120.200 -0.004 0.000 2.152 383 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 383 E C 1.742 178.343 176.600 0.001 0.000 0.983 383 E CA 0.706 57.106 56.400 0.000 0.000 0.818 383 E CB -0.170 29.532 29.700 0.003 0.000 0.758 383 E HN 0.542 nan 8.360 nan 0.000 0.467 384 N N 0.829 119.528 118.700 -0.002 0.000 2.120 384 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 384 N C 2.152 177.660 175.510 -0.003 0.000 1.024 384 N CA 0.732 53.781 53.050 -0.002 0.000 0.852 384 N CB -0.041 38.442 38.487 -0.006 0.000 1.003 384 N HN 0.149 nan 8.380 nan 0.000 0.424 385 L N 1.220 122.439 121.223 -0.007 0.000 2.056 385 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 385 L C 2.398 179.266 176.870 -0.004 0.000 1.078 385 L CA 1.446 56.280 54.840 -0.010 0.000 0.749 385 L CB -0.775 41.276 42.059 -0.014 0.000 0.901 385 L HN 0.036 nan 8.230 nan 0.000 0.433 386 S N -0.597 115.104 115.700 0.000 0.000 2.355 386 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 386 S C 1.922 176.529 174.600 0.012 0.000 1.031 386 S CA 1.469 59.673 58.200 0.006 0.000 0.993 386 S CB -0.402 62.801 63.200 0.006 0.000 0.859 386 S HN 0.419 nan 8.310 nan 0.000 0.453 387 L N 0.895 122.125 121.223 0.011 0.000 2.042 387 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 387 L C 2.720 179.603 176.870 0.022 0.000 1.076 387 L CA 1.411 56.260 54.840 0.015 0.000 0.749 387 L CB -0.439 41.627 42.059 0.012 0.000 0.893 387 L HN 0.249 nan 8.230 nan 0.000 0.432 388 R N -0.912 119.599 120.500 0.017 0.000 2.075 388 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 388 R C 2.232 178.557 176.300 0.042 0.000 1.126 388 R CA 1.766 57.880 56.100 0.023 0.000 0.963 388 R CB -0.461 29.840 30.300 0.002 0.000 0.858 388 R HN 0.296 nan 8.270 nan 0.000 0.435 389 T N 0.569 115.140 114.554 0.028 0.000 2.915 389 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 389 T C 1.800 176.549 174.700 0.081 0.000 1.071 389 T CA 1.137 63.265 62.100 0.047 0.000 1.132 389 T CB -0.047 68.834 68.868 0.022 0.000 0.878 389 T HN 0.352 nan 8.240 nan 0.000 0.479 390 A N 1.596 124.448 122.820 0.054 0.000 1.854 390 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 390 A C 2.652 180.266 177.584 0.051 0.000 1.192 390 A CA 1.564 53.628 52.037 0.045 0.000 0.611 390 A CB -1.128 17.888 19.000 0.028 0.000 0.832 390 A HN 0.444 nan 8.150 nan 0.000 0.442 391 V N -1.394 118.552 119.914 0.053 0.000 2.392 391 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 391 V C 2.239 178.369 176.094 0.061 0.000 1.059 391 V CA 2.768 65.095 62.300 0.045 0.000 1.051 391 V CB -1.246 30.601 31.823 0.040 0.000 0.658 391 V HN 0.740 nan 8.190 nan 0.000 0.455 392 H N 1.566 120.636 119.070 -0.000 0.000 2.267 392 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 392 H C 2.419 177.746 175.328 -0.000 0.000 1.080 392 H CA 3.007 59.055 56.048 -0.000 0.000 1.278 392 H CB -0.109 29.652 29.762 -0.001 0.000 1.365 392 H HN 0.559 nan 8.280 nan 0.000 0.489 393 K N 0.907 121.330 120.400 0.039 0.000 2.152 393 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 393 K C 2.469 179.031 176.600 -0.063 0.000 1.048 393 K CA 1.734 58.006 56.287 -0.026 0.000 0.933 393 K CB -1.228 31.296 32.500 0.040 0.000 0.721 393 K HN 0.692 nan 8.250 nan 0.000 0.447 394 S N 0.629 116.304 115.700 -0.040 0.000 2.419 394 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 394 S C 2.076 176.639 174.600 -0.062 0.000 1.016 394 S CA 1.502 59.680 58.200 -0.037 0.000 0.974 394 S CB -0.112 63.078 63.200 -0.017 0.000 0.786 394 S HN 0.709 nan 8.310 nan 0.000 0.492 395 K N 1.359 121.694 120.400 -0.108 0.000 2.217 395 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 395 K C 1.011 177.536 176.600 -0.125 0.000 1.051 395 K CA 0.662 56.876 56.287 -0.122 0.000 0.952 395 K CB -0.237 32.162 32.500 -0.168 0.000 0.736 395 K HN 0.316 nan 8.250 nan 0.000 0.453 396 S N 1.370 116.982 115.700 -0.148 0.000 2.466 396 S HA 0.083 4.553 4.470 -0.000 0.000 0.286 396 S C 0.841 175.405 174.600 -0.059 0.000 1.221 396 S CA -0.306 57.831 58.200 -0.105 0.000 1.091 396 S CB 0.087 63.230 63.200 -0.095 0.000 0.956 396 S HN 0.180 nan 8.310 nan 0.000 0.501 397 L N 4.156 125.350 121.223 -0.047 0.000 2.590 397 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 397 L C 0.934 177.790 176.870 -0.023 0.000 1.099 397 L CA -0.099 54.722 54.840 -0.031 0.000 0.872 397 L CB -0.293 41.750 42.059 -0.027 0.000 1.088 397 L HN 0.564 nan 8.230 nan 0.000 0.479 398 K N 2.056 122.441 120.400 -0.024 0.000 2.490 398 K HA -0.142 4.178 4.320 -0.000 0.000 0.264 398 K C 0.412 177.006 176.600 -0.011 0.000 1.027 398 K CA 0.730 57.008 56.287 -0.016 0.000 1.139 398 K CB -0.251 32.240 32.500 -0.014 0.000 0.792 398 K HN 0.349 nan 8.250 nan 0.000 0.479 399 D N 2.586 122.980 120.400 -0.009 0.000 2.433 399 D HA 0.338 4.978 4.640 -0.000 0.000 0.274 399 D C 0.463 176.760 176.300 -0.005 0.000 1.344 399 D CA 0.530 54.526 54.000 -0.007 0.000 0.989 399 D CB -0.272 40.524 40.800 -0.005 0.000 1.116 399 D HN 0.536 nan 8.370 nan 0.000 0.533 400 L N 0.000 121.220 121.223 -0.005 0.000 2.949 400 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 400 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 400 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502