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_B DATA FIRST_RESID 320 DATA SEQUENCE SRGEKRTAHN AIEKRYRSSI NDKIIELKDL VVGTEAKLNK SAVLRKAIDY DATA SEQUENCE IRFLQHSNQK LKQENLSLRT AVHKS 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 320 S HA 0.000 nan 4.470 nan 0.000 0.000 320 S C 0.000 174.601 174.600 0.002 0.000 0.000 320 S CA 0.000 58.202 58.200 0.004 0.000 0.000 320 S CB 0.000 63.201 63.200 0.002 0.000 0.000 321 R N 1.440 121.940 120.500 -0.001 0.000 2.062 321 R HA 0.236 4.576 4.340 0.000 0.000 0.231 321 R C 2.307 178.608 176.300 0.001 0.000 1.136 321 R CA 2.270 58.368 56.100 -0.004 0.000 0.948 321 R CB -1.856 28.440 30.300 -0.006 0.000 0.845 321 R HN 0.462 nan 8.270 nan 0.000 0.430 322 G N 0.991 109.793 108.800 0.004 0.000 2.421 322 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 322 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 322 G C 1.647 176.556 174.900 0.014 0.000 1.171 322 G CA 0.946 46.051 45.100 0.009 0.000 0.775 322 G HN 0.676 nan 8.290 nan 0.000 0.543 323 E N 0.573 120.781 120.200 0.012 0.000 2.110 323 E HA -0.041 4.309 4.350 0.000 0.000 0.193 323 E C 2.925 179.539 176.600 0.023 0.000 0.988 323 E CA 1.515 57.925 56.400 0.016 0.000 0.804 323 E CB -0.158 29.550 29.700 0.012 0.000 0.745 323 E HN 0.506 nan 8.360 nan 0.000 0.458 324 K N 1.477 121.889 120.400 0.020 0.000 2.057 324 K HA -0.082 4.238 4.320 0.000 0.000 0.206 324 K C 1.979 178.607 176.600 0.048 0.000 1.050 324 K CA 1.161 57.465 56.287 0.027 0.000 0.935 324 K CB -0.515 31.989 32.500 0.007 0.000 0.715 324 K HN -0.066 nan 8.250 nan 0.000 0.439 325 R N 0.265 120.786 120.500 0.035 0.000 2.080 325 R HA -0.085 4.255 4.340 0.000 0.000 0.236 325 R C 2.619 178.961 176.300 0.070 0.000 1.137 325 R CA 2.089 58.219 56.100 0.050 0.000 0.943 325 R CB -1.027 29.290 30.300 0.029 0.000 0.846 325 R HN 0.599 nan 8.270 nan 0.000 0.431 326 T N 1.304 115.886 114.554 0.047 0.000 2.665 326 T HA -0.185 4.165 4.350 0.000 0.000 0.268 326 T C 1.908 176.634 174.700 0.044 0.000 1.035 326 T CA 1.750 63.873 62.100 0.040 0.000 1.151 326 T CB -0.321 68.563 68.868 0.027 0.000 0.862 326 T HN 0.411 nan 8.240 nan 0.000 0.438 327 A N 1.146 123.997 122.820 0.051 0.000 1.877 327 A HA -0.195 4.125 4.320 0.000 0.000 0.216 327 A C 2.197 179.818 177.584 0.062 0.000 1.186 327 A CA 1.668 53.733 52.037 0.048 0.000 0.620 327 A CB -0.999 18.030 19.000 0.049 0.000 0.822 327 A HN 0.641 nan 8.150 nan 0.000 0.443 328 H N -0.148 118.924 119.070 0.003 0.000 2.421 328 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 328 H C 1.730 177.064 175.328 0.009 0.000 1.087 328 H CA 1.494 57.542 56.048 0.001 0.000 1.330 328 H CB 0.028 29.785 29.762 -0.007 0.000 1.388 328 H HN 0.396 nan 8.280 nan 0.000 0.526 329 N N 0.723 119.469 118.700 0.076 0.000 2.104 329 N HA -0.124 4.616 4.740 0.000 0.000 0.190 329 N C 2.028 177.532 175.510 -0.011 0.000 1.024 329 N CA 1.259 54.333 53.050 0.039 0.000 0.853 329 N CB -0.479 38.036 38.487 0.046 0.000 1.008 329 N HN 0.400 nan 8.380 nan 0.000 0.424 330 A N 0.645 123.454 122.820 -0.019 0.000 1.972 330 A HA -0.042 4.278 4.320 0.000 0.000 0.219 330 A C 2.332 179.880 177.584 -0.061 0.000 1.169 330 A CA 0.812 52.833 52.037 -0.027 0.000 0.635 330 A CB -0.541 18.450 19.000 -0.016 0.000 0.810 330 A HN 0.229 nan 8.150 nan 0.000 0.446 331 I N -0.455 120.031 120.570 -0.140 0.000 2.252 331 I HA -0.238 3.932 4.170 0.000 0.000 0.245 331 I C 2.420 178.441 176.117 -0.160 0.000 1.102 331 I CA 1.507 62.683 61.300 -0.207 0.000 1.385 331 I CB -0.324 37.423 38.000 -0.422 0.000 1.064 331 I HN 0.398 nan 8.210 nan 0.000 0.414 332 E N 0.529 120.622 120.200 -0.179 0.000 2.153 332 E HA -0.264 4.086 4.350 0.000 0.000 0.194 332 E C 2.085 178.743 176.600 0.096 0.000 0.988 332 E CA 0.945 57.345 56.400 -0.001 0.000 0.811 332 E CB -0.041 29.678 29.700 0.031 0.000 0.746 332 E HN 0.351 nan 8.360 nan 0.000 0.466 333 K N 1.231 121.651 120.400 0.033 0.000 2.057 333 K HA -0.147 4.173 4.320 0.000 0.000 0.206 333 K C 2.263 178.876 176.600 0.021 0.000 1.050 333 K CA 0.910 57.212 56.287 0.027 0.000 0.935 333 K CB 0.049 32.554 32.500 0.009 0.000 0.715 333 K HN -0.087 nan 8.250 nan 0.000 0.439 334 R N -0.371 120.141 120.500 0.021 0.000 2.091 334 R HA -0.221 4.119 4.340 0.000 0.000 0.238 334 R C 2.331 178.659 176.300 0.048 0.000 1.136 334 R CA 1.908 58.020 56.100 0.021 0.000 0.959 334 R CB -0.466 29.842 30.300 0.013 0.000 0.856 334 R HN 0.341 nan 8.270 nan 0.000 0.437 335 Y N 1.095 121.368 120.300 -0.045 0.000 2.114 335 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 335 Y C 2.159 178.048 175.900 -0.018 0.000 1.143 335 Y CA 1.673 59.755 58.100 -0.031 0.000 1.135 335 Y CB -0.229 38.209 38.460 -0.037 0.000 0.980 335 Y HN -0.032 nan 8.280 nan 0.000 0.499 336 R N -0.221 120.155 120.500 -0.206 0.000 2.091 336 R HA -0.162 4.178 4.340 0.000 0.000 0.238 336 R C 2.396 178.566 176.300 -0.217 0.000 1.136 336 R CA 1.684 57.617 56.100 -0.277 0.000 0.959 336 R CB -0.607 29.654 30.300 -0.066 0.000 0.856 336 R HN 0.307 nan 8.270 nan 0.000 0.437 337 S N 0.610 116.238 115.700 -0.120 0.000 2.399 337 S HA -0.125 4.345 4.470 0.000 0.000 0.231 337 S C 2.048 176.587 174.600 -0.101 0.000 1.022 337 S CA 1.479 59.628 58.200 -0.086 0.000 0.983 337 S CB -0.132 63.041 63.200 -0.044 0.000 0.803 337 S HN 0.503 nan 8.310 nan 0.000 0.480 338 S N 1.268 116.891 115.700 -0.128 0.000 2.419 338 S HA 0.028 4.498 4.470 0.000 0.000 0.233 338 S C 1.644 176.166 174.600 -0.130 0.000 1.016 338 S CA 0.742 58.880 58.200 -0.104 0.000 0.974 338 S CB -0.470 62.687 63.200 -0.072 0.000 0.786 338 S HN 0.506 nan 8.310 nan 0.000 0.492 339 I N 1.407 121.851 120.570 -0.209 0.000 2.512 339 I HA -0.004 4.166 4.170 0.000 0.000 0.247 339 I C 2.227 178.278 176.117 -0.111 0.000 1.094 339 I CA 0.482 61.678 61.300 -0.173 0.000 1.427 339 I CB -0.382 37.466 38.000 -0.254 0.000 1.149 339 I HN 0.202 nan 8.210 nan 0.000 0.438 340 N N 1.219 119.850 118.700 -0.115 0.000 2.104 340 N HA -0.195 4.545 4.740 0.000 0.000 0.190 340 N C 1.310 176.789 175.510 -0.051 0.000 1.024 340 N CA 1.475 54.482 53.050 -0.073 0.000 0.853 340 N CB -0.463 37.983 38.487 -0.067 0.000 1.008 340 N HN 0.292 nan 8.380 nan 0.000 0.424 341 D N 0.587 120.956 120.400 -0.051 0.000 2.219 341 D HA -0.065 4.575 4.640 0.000 0.000 0.205 341 D C 1.672 177.956 176.300 -0.027 0.000 0.970 341 D CA 0.728 54.708 54.000 -0.033 0.000 0.851 341 D CB 0.094 40.876 40.800 -0.030 0.000 0.943 341 D HN 0.248 nan 8.370 nan 0.000 0.488 342 K N 0.432 120.813 120.400 -0.033 0.000 2.116 342 K HA 0.064 4.384 4.320 0.000 0.000 0.203 342 K C 2.309 178.900 176.600 -0.015 0.000 1.052 342 K CA 0.169 56.443 56.287 -0.021 0.000 0.952 342 K CB -0.076 32.409 32.500 -0.024 0.000 0.729 342 K HN 0.259 nan 8.250 nan 0.000 0.446 343 I N 1.144 121.700 120.570 -0.022 0.000 2.286 343 I HA -0.253 3.917 4.170 0.000 0.000 0.248 343 I C 2.311 178.421 176.117 -0.011 0.000 1.115 343 I CA 1.135 62.426 61.300 -0.015 0.000 1.392 343 I CB -0.319 37.668 38.000 -0.022 0.000 1.065 343 I HN 0.018 nan 8.210 nan 0.000 0.418 344 I N 0.589 121.151 120.570 -0.015 0.000 2.226 344 I HA -0.270 3.900 4.170 0.000 0.000 0.245 344 I C 2.468 178.582 176.117 -0.005 0.000 1.100 344 I CA 1.462 62.755 61.300 -0.011 0.000 1.374 344 I CB -0.303 37.688 38.000 -0.014 0.000 1.057 344 I HN 0.235 nan 8.210 nan 0.000 0.413 345 E N 0.581 120.779 120.200 -0.003 0.000 2.072 345 E HA -0.188 4.162 4.350 0.000 0.000 0.191 345 E C 2.363 178.970 176.600 0.012 0.000 0.985 345 E CA 1.034 57.436 56.400 0.004 0.000 0.801 345 E CB -0.069 29.633 29.700 0.004 0.000 0.750 345 E HN 0.458 nan 8.360 nan 0.000 0.452 346 L N 1.227 122.458 121.223 0.013 0.000 2.046 346 L HA -0.206 4.134 4.340 0.000 0.000 0.208 346 L C 2.721 179.603 176.870 0.020 0.000 1.077 346 L CA 1.114 55.970 54.840 0.026 0.000 0.747 346 L CB -0.345 41.729 42.059 0.024 0.000 0.896 346 L HN 0.079 nan 8.230 nan 0.000 0.432 347 K N 0.189 120.592 120.400 0.006 0.000 2.057 347 K HA -0.219 4.101 4.320 0.000 0.000 0.207 347 K C 1.518 178.113 176.600 -0.009 0.000 1.049 347 K CA 1.861 58.145 56.287 -0.005 0.000 0.931 347 K CB -0.114 32.381 32.500 -0.009 0.000 0.714 347 K HN 0.253 nan 8.250 nan 0.000 0.440 348 D N 1.005 121.403 120.400 -0.003 0.000 2.178 348 D HA -0.119 4.521 4.640 0.000 0.000 0.201 348 D C 1.934 178.234 176.300 0.000 0.000 0.980 348 D CA 0.606 54.604 54.000 -0.003 0.000 0.842 348 D CB -0.010 40.791 40.800 0.001 0.000 0.948 348 D HN 0.211 nan 8.370 nan 0.000 0.472 349 L N 0.230 121.461 121.223 0.014 0.000 2.109 349 L HA -0.079 4.261 4.340 0.000 0.000 0.207 349 L C 2.192 179.062 176.870 -0.000 0.000 1.086 349 L CA 0.785 55.646 54.840 0.035 0.000 0.760 349 L CB 0.089 42.193 42.059 0.076 0.000 0.910 349 L HN 0.049 nan 8.230 nan 0.000 0.437 350 V N -3.692 116.202 119.914 -0.032 0.000 3.565 350 V HA 0.070 4.190 4.120 0.000 0.000 0.260 350 V C 1.395 177.415 176.094 -0.124 0.000 1.231 350 V CA 0.751 62.978 62.300 -0.122 0.000 1.100 350 V CB 0.656 32.423 31.823 -0.094 0.000 0.807 350 V HN 0.235 nan 8.190 nan 0.000 0.454 351 V N -3.116 116.754 119.914 -0.073 0.000 3.432 351 V HA 0.823 4.943 4.120 0.000 0.000 0.290 351 V C 0.834 176.900 176.094 -0.047 0.000 1.591 351 V CA 0.284 62.544 62.300 -0.067 0.000 1.069 351 V CB -0.474 31.316 31.823 -0.055 0.000 0.892 351 V HN 1.533 nan 8.190 nan 0.000 0.436 352 G N 0.839 109.618 108.800 -0.036 0.000 2.760 352 G HA2 -0.169 3.791 3.960 0.000 0.000 0.246 352 G HA3 -0.169 3.791 3.960 0.000 0.000 0.246 352 G C 0.263 175.152 174.900 -0.018 0.000 1.359 352 G CA 0.186 45.272 45.100 -0.023 0.000 0.861 352 G HN 0.467 nan 8.290 nan 0.000 0.541 353 T N 0.207 114.753 114.554 -0.013 0.000 2.896 353 T HA 0.049 4.399 4.350 0.000 0.000 0.263 353 T C 2.132 176.825 174.700 -0.012 0.000 1.050 353 T CA 2.041 64.135 62.100 -0.011 0.000 1.140 353 T CB -0.184 68.680 68.868 -0.007 0.000 0.877 353 T HN 0.552 nan 8.240 nan 0.000 0.457 354 E N 1.140 121.333 120.200 -0.013 0.000 2.208 354 E HA 0.133 4.483 4.350 0.000 0.000 0.193 354 E C 1.144 177.735 176.600 -0.014 0.000 0.988 354 E CA 0.090 56.482 56.400 -0.012 0.000 0.828 354 E CB 0.003 29.696 29.700 -0.012 0.000 0.763 354 E HN 0.422 nan 8.360 nan 0.000 0.478 355 A N 1.718 124.528 122.820 -0.018 0.000 2.429 355 A HA 0.118 4.438 4.320 0.000 0.000 0.242 355 A C 0.216 177.790 177.584 -0.017 0.000 1.088 355 A CA 0.172 52.197 52.037 -0.019 0.000 0.784 355 A CB 0.430 19.415 19.000 -0.025 0.000 1.038 355 A HN -0.116 nan 8.150 nan 0.000 0.501 356 K N 0.134 120.524 120.400 -0.016 0.000 2.426 356 K HA 0.646 4.966 4.320 0.000 0.000 0.254 356 K C -1.812 174.779 176.600 -0.016 0.000 0.936 356 K CA -0.445 55.833 56.287 -0.014 0.000 0.801 356 K CB 1.604 34.097 32.500 -0.012 0.000 1.139 356 K HN 0.531 nan 8.250 nan 0.000 0.424 357 L N 3.069 124.283 121.223 -0.015 0.000 2.513 357 L HA 0.344 4.684 4.340 0.000 0.000 0.261 357 L C -0.922 175.940 176.870 -0.013 0.000 0.945 357 L CA -0.510 54.321 54.840 -0.016 0.000 0.848 357 L CB 1.766 43.814 42.059 -0.019 0.000 1.334 357 L HN 0.643 nan 8.230 nan 0.000 0.407 358 N N 3.183 121.876 118.700 -0.011 0.000 2.467 358 N HA 0.117 4.857 4.740 0.000 0.000 0.262 358 N C 0.353 175.858 175.510 -0.009 0.000 1.234 358 N CA -0.261 52.783 53.050 -0.009 0.000 0.952 358 N CB 0.990 39.472 38.487 -0.007 0.000 1.158 358 N HN 0.692 nan 8.380 nan 0.000 0.463 359 K N 0.394 120.788 120.400 -0.009 0.000 2.052 359 K HA -0.218 4.102 4.320 0.000 0.000 0.215 359 K C 2.059 178.656 176.600 -0.005 0.000 1.053 359 K CA 2.554 58.836 56.287 -0.008 0.000 0.934 359 K CB -0.325 32.168 32.500 -0.011 0.000 0.717 359 K HN 0.782 nan 8.250 nan 0.000 0.450 360 S N 0.610 116.309 115.700 -0.003 0.000 2.423 360 S HA -0.064 4.406 4.470 0.000 0.000 0.231 360 S C 2.166 176.767 174.600 0.002 0.000 1.014 360 S CA 0.886 59.086 58.200 0.001 0.000 0.965 360 S CB -0.166 63.036 63.200 0.002 0.000 0.785 360 S HN 0.352 nan 8.310 nan 0.000 0.495 361 A N 1.431 124.249 122.820 -0.002 0.000 1.970 361 A HA 0.214 4.534 4.320 0.000 0.000 0.216 361 A C 2.318 179.899 177.584 -0.004 0.000 1.170 361 A CA 1.054 53.088 52.037 -0.004 0.000 0.645 361 A CB -0.835 18.159 19.000 -0.010 0.000 0.816 361 A HN 0.394 nan 8.150 nan 0.000 0.447 362 V N 0.352 120.263 119.914 -0.004 0.000 2.343 362 V HA -0.258 3.862 4.120 0.000 0.000 0.247 362 V C 2.548 178.649 176.094 0.011 0.000 1.051 362 V CA 2.012 64.312 62.300 -0.001 0.000 1.036 362 V CB -0.770 31.051 31.823 -0.003 0.000 0.654 362 V HN 0.568 nan 8.190 nan 0.000 0.451 363 L N -0.495 120.736 121.223 0.012 0.000 2.072 363 L HA -0.130 4.210 4.340 0.000 0.000 0.205 363 L C 2.714 179.601 176.870 0.028 0.000 1.079 363 L CA 1.498 56.350 54.840 0.020 0.000 0.752 363 L CB -0.627 41.440 42.059 0.014 0.000 0.906 363 L HN 0.242 nan 8.230 nan 0.000 0.436 364 R N 0.949 121.462 120.500 0.022 0.000 2.091 364 R HA -0.174 4.166 4.340 0.000 0.000 0.238 364 R C 2.173 178.495 176.300 0.036 0.000 1.136 364 R CA 1.702 57.817 56.100 0.025 0.000 0.959 364 R CB -0.203 30.106 30.300 0.014 0.000 0.856 364 R HN 0.199 nan 8.270 nan 0.000 0.437 365 K N -0.538 119.878 120.400 0.026 0.000 2.001 365 K HA -0.025 4.295 4.320 0.000 0.000 0.208 365 K C 2.096 178.748 176.600 0.088 0.000 1.048 365 K CA 1.376 57.679 56.287 0.028 0.000 0.932 365 K CB -0.286 32.205 32.500 -0.015 0.000 0.715 365 K HN 0.268 nan 8.250 nan 0.000 0.437 366 A N 1.672 124.545 122.820 0.088 0.000 1.873 366 A HA -0.223 4.097 4.320 0.000 0.000 0.218 366 A C 2.143 179.812 177.584 0.141 0.000 1.193 366 A CA 1.683 53.801 52.037 0.135 0.000 0.629 366 A CB -0.836 18.214 19.000 0.084 0.000 0.826 366 A HN 0.221 nan 8.150 nan 0.000 0.447 367 I N -0.114 120.512 120.570 0.093 0.000 2.127 367 I HA -0.281 3.889 4.170 0.000 0.000 0.241 367 I C 1.940 178.123 176.117 0.112 0.000 1.075 367 I CA 1.786 63.133 61.300 0.080 0.000 1.334 367 I CB -0.648 37.386 38.000 0.057 0.000 1.040 367 I HN 0.271 nan 8.210 nan 0.000 0.405 368 D N -0.078 120.397 120.400 0.126 0.000 2.178 368 D HA -0.216 4.424 4.640 0.000 0.000 0.201 368 D C 1.962 178.425 176.300 0.271 0.000 0.980 368 D CA 1.218 55.313 54.000 0.158 0.000 0.842 368 D CB -0.364 40.501 40.800 0.108 0.000 0.948 368 D HN 0.326 nan 8.370 nan 0.000 0.472 369 Y N 1.353 121.715 120.300 0.104 0.000 2.200 369 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 369 Y C 2.154 178.165 175.900 0.185 0.000 1.137 369 Y CA 0.621 58.821 58.100 0.166 0.000 1.163 369 Y CB -0.526 37.997 38.460 0.105 0.000 0.988 369 Y HN -0.078 nan 8.280 nan 0.000 0.518 370 I N -0.299 120.328 120.570 0.096 0.000 2.179 370 I HA -0.334 3.836 4.170 0.000 0.000 0.242 370 I C 2.499 178.582 176.117 -0.056 0.000 1.088 370 I CA 1.388 62.647 61.300 -0.069 0.000 1.357 370 I CB -0.358 37.626 38.000 -0.026 0.000 1.051 370 I HN 0.105 nan 8.210 nan 0.000 0.409 371 R N -0.003 120.519 120.500 0.037 0.000 2.096 371 R HA -0.203 4.137 4.340 0.000 0.000 0.235 371 R C 2.340 178.700 176.300 0.099 0.000 1.127 371 R CA 1.654 57.767 56.100 0.021 0.000 0.968 371 R CB -0.578 29.794 30.300 0.119 0.000 0.861 371 R HN 0.289 nan 8.270 nan 0.000 0.440 372 F N 1.699 121.697 119.950 0.080 0.000 2.075 372 F HA -0.135 4.392 4.527 0.000 0.000 0.297 372 F C 1.892 177.716 175.800 0.039 0.000 1.113 372 F CA 1.410 59.485 58.000 0.124 0.000 1.218 372 F CB -0.408 38.701 39.000 0.181 0.000 0.984 372 F HN -0.134 nan 8.300 nan 0.000 0.472 373 L N -0.105 120.877 121.223 -0.402 0.000 2.141 373 L HA -0.208 4.132 4.340 0.000 0.000 0.209 373 L C 2.559 179.218 176.870 -0.351 0.000 1.094 373 L CA 1.262 55.798 54.840 -0.507 0.000 0.763 373 L CB -0.784 41.009 42.059 -0.444 0.000 0.908 373 L HN 0.288 nan 8.230 nan 0.000 0.437 374 Q N -0.658 118.971 119.800 -0.285 0.000 2.020 374 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 374 Q C 2.136 177.971 176.000 -0.275 0.000 0.982 374 Q CA 1.846 57.481 55.803 -0.280 0.000 0.838 374 Q CB -0.113 28.435 28.738 -0.317 0.000 0.899 374 Q HN 0.591 nan 8.270 nan 0.000 0.423 375 H N -0.919 118.062 119.070 -0.148 0.000 2.387 375 H HA -0.054 4.502 4.556 0.000 0.000 0.299 375 H C 2.386 177.610 175.328 -0.173 0.000 1.090 375 H CA 1.367 57.341 56.048 -0.123 0.000 1.332 375 H CB 0.206 29.925 29.762 -0.070 0.000 1.386 375 H HN 0.118 nan 8.280 nan 0.000 0.516 376 S N 0.478 116.058 115.700 -0.200 0.000 2.382 376 S HA -0.148 4.322 4.470 0.000 0.000 0.228 376 S C 1.792 176.300 174.600 -0.153 0.000 1.027 376 S CA 1.278 59.333 58.200 -0.241 0.000 0.991 376 S CB -0.110 62.797 63.200 -0.489 0.000 0.823 376 S HN 0.486 nan 8.310 nan 0.000 0.469 377 N N 1.465 120.067 118.700 -0.164 0.000 2.216 377 N HA -0.016 4.724 4.740 0.000 0.000 0.183 377 N C 1.820 177.284 175.510 -0.077 0.000 1.017 377 N CA 0.777 53.758 53.050 -0.116 0.000 0.861 377 N CB -0.373 38.037 38.487 -0.128 0.000 0.986 377 N HN 0.530 nan 8.380 nan 0.000 0.428 378 Q N 0.740 120.498 119.800 -0.069 0.000 1.967 378 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 378 Q C 1.918 177.906 176.000 -0.020 0.000 0.985 378 Q CA 1.424 57.205 55.803 -0.036 0.000 0.839 378 Q CB -0.185 28.550 28.738 -0.006 0.000 0.906 378 Q HN 0.049 nan 8.270 nan 0.000 0.423 379 K N 1.241 121.635 120.400 -0.009 0.000 2.077 379 K HA -0.179 4.141 4.320 0.000 0.000 0.213 379 K C 1.781 178.371 176.600 -0.016 0.000 1.051 379 K CA 1.514 57.797 56.287 -0.007 0.000 0.929 379 K CB -0.617 31.880 32.500 -0.005 0.000 0.715 379 K HN 0.196 nan 8.250 nan 0.000 0.451 380 L N 0.045 121.251 121.223 -0.029 0.000 2.083 380 L HA -0.181 4.159 4.340 0.000 0.000 0.209 380 L C 2.316 179.172 176.870 -0.023 0.000 1.083 380 L CA 1.481 56.305 54.840 -0.027 0.000 0.752 380 L CB -0.230 41.806 42.059 -0.038 0.000 0.899 380 L HN 0.208 nan 8.230 nan 0.000 0.433 381 K N -0.832 119.552 120.400 -0.026 0.000 2.103 381 K HA -0.204 4.116 4.320 0.000 0.000 0.204 381 K C 2.099 178.690 176.600 -0.015 0.000 1.052 381 K CA 0.913 57.186 56.287 -0.022 0.000 0.945 381 K CB -0.002 32.482 32.500 -0.027 0.000 0.722 381 K HN 0.077 nan 8.250 nan 0.000 0.443 382 Q N 1.561 121.354 119.800 -0.012 0.000 2.123 382 Q HA -0.154 4.186 4.340 0.000 0.000 0.199 382 Q C 1.729 177.726 176.000 -0.007 0.000 0.966 382 Q CA 1.597 57.395 55.803 -0.008 0.000 0.845 382 Q CB 0.063 28.798 28.738 -0.004 0.000 0.907 382 Q HN 0.313 nan 8.270 nan 0.000 0.439 383 E N -0.442 119.754 120.200 -0.007 0.000 2.106 383 E HA -0.153 4.197 4.350 0.000 0.000 0.192 383 E C 1.488 178.085 176.600 -0.006 0.000 0.984 383 E CA 1.113 57.509 56.400 -0.006 0.000 0.806 383 E CB -0.120 29.577 29.700 -0.005 0.000 0.750 383 E HN 0.565 nan 8.360 nan 0.000 0.458 384 N N 0.216 118.911 118.700 -0.009 0.000 2.244 384 N HA -0.143 4.597 4.740 0.000 0.000 0.183 384 N C 1.847 177.352 175.510 -0.007 0.000 1.016 384 N CA 0.402 53.447 53.050 -0.008 0.000 0.866 384 N CB -0.005 38.475 38.487 -0.011 0.000 0.980 384 N HN 0.114 nan 8.380 nan 0.000 0.430 385 L N 1.347 122.566 121.223 -0.008 0.000 1.961 385 L HA -0.118 4.222 4.340 0.000 0.000 0.210 385 L C 2.105 178.972 176.870 -0.005 0.000 1.072 385 L CA 1.804 56.641 54.840 -0.007 0.000 0.749 385 L CB -0.974 41.081 42.059 -0.007 0.000 0.889 385 L HN -0.029 nan 8.230 nan 0.000 0.432 386 S N -0.284 115.414 115.700 -0.004 0.000 2.387 386 S HA -0.218 4.252 4.470 0.000 0.000 0.230 386 S C 1.981 176.580 174.600 -0.003 0.000 1.035 386 S CA 1.868 60.066 58.200 -0.003 0.000 1.014 386 S CB -0.612 62.587 63.200 -0.002 0.000 0.836 386 S HN 0.451 nan 8.310 nan 0.000 0.466 387 L N 0.505 121.727 121.223 -0.003 0.000 2.056 387 L HA -0.033 4.307 4.340 0.000 0.000 0.207 387 L C 2.793 179.661 176.870 -0.003 0.000 1.078 387 L CA 1.158 55.996 54.840 -0.003 0.000 0.749 387 L CB -0.292 41.765 42.059 -0.003 0.000 0.901 387 L HN 0.190 nan 8.230 nan 0.000 0.433 388 R N -0.596 119.902 120.500 -0.004 0.000 2.073 388 R HA -0.110 4.230 4.340 0.000 0.000 0.229 388 R C 2.404 178.702 176.300 -0.003 0.000 1.120 388 R CA 1.689 57.787 56.100 -0.004 0.000 0.967 388 R CB -0.727 29.571 30.300 -0.005 0.000 0.862 388 R HN 0.466 nan 8.270 nan 0.000 0.436 389 T N 0.651 115.203 114.554 -0.003 0.000 2.622 389 T HA -0.160 4.190 4.350 0.000 0.000 0.266 389 T C 1.955 176.654 174.700 -0.002 0.000 1.047 389 T CA 2.099 64.197 62.100 -0.003 0.000 1.159 389 T CB -0.507 68.359 68.868 -0.003 0.000 0.863 389 T HN 0.265 nan 8.240 nan 0.000 0.422 390 A N 0.499 123.318 122.820 -0.002 0.000 1.896 390 A HA -0.053 4.267 4.320 0.000 0.000 0.220 390 A C 2.751 180.334 177.584 -0.001 0.000 1.206 390 A CA 2.581 54.617 52.037 -0.001 0.000 0.647 390 A CB -1.195 17.804 19.000 -0.001 0.000 0.828 390 A HN 0.494 nan 8.150 nan 0.000 0.455 391 V N -0.425 119.488 119.914 -0.002 0.000 2.332 391 V HA -0.307 3.813 4.120 0.000 0.000 0.248 391 V C 2.840 178.933 176.094 -0.002 0.000 1.055 391 V CA 3.078 65.377 62.300 -0.002 0.000 1.038 391 V CB -1.834 29.987 31.823 -0.002 0.000 0.651 391 V HN 0.935 nan 8.190 nan 0.000 0.450 392 H N -0.452 118.617 119.070 -0.002 0.000 2.326 392 H HA 0.080 4.636 4.556 0.000 0.000 0.301 392 H C 2.038 177.365 175.328 -0.002 0.000 1.081 392 H CA 1.887 57.934 56.048 -0.002 0.000 1.334 392 H CB -0.550 29.210 29.762 -0.002 0.000 1.385 392 H HN 0.583 nan 8.280 nan 0.000 0.504 393 K N 0.854 121.253 120.400 -0.001 0.000 3.225 393 K HA 0.686 5.006 4.320 0.000 0.000 0.282 393 K C 0.667 177.267 176.600 -0.001 0.000 1.060 393 K CA 0.923 57.209 56.287 -0.001 0.000 1.186 393 K CB -1.622 30.877 32.500 -0.001 0.000 1.214 393 K HN 1.407 nan 8.250 nan 0.000 0.428 394 S N 0.000 115.699 115.700 -0.001 0.000 2.498 394 S HA 0.000 4.470 4.470 0.000 0.000 0.327 394 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 394 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 394 S HN 0.000 nan 8.310 nan 0.000 0.517