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_A DATA FIRST_RESID 319 DATA SEQUENCE QSRGEKRTAH NAIEKRYRSS INDKIIELKD LVVGTEAKLN KSAVLRKAID DATA SEQUENCE YIRFLQHSNQ KLKQENLSLR TAVHKSKSLK 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 0.000 176.000 176.000 -0.000 0.000 1.003 319 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 319 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 320 S N 0.244 115.945 115.700 0.001 0.000 2.624 320 S HA 0.524 4.994 4.470 0.000 0.000 0.263 320 S C 1.447 176.047 174.600 0.001 0.000 1.287 320 S CA 0.168 58.368 58.200 0.000 0.000 0.990 320 S CB 1.253 64.454 63.200 0.002 0.000 0.950 320 S HN 0.842 nan 8.310 nan 0.000 0.561 321 R N 0.959 121.459 120.500 -0.001 0.000 2.103 321 R HA -0.035 4.305 4.340 0.000 0.000 0.242 321 R C 2.558 178.862 176.300 0.006 0.000 1.142 321 R CA 2.454 58.553 56.100 -0.001 0.000 0.960 321 R CB -2.226 28.072 30.300 -0.003 0.000 0.858 321 R HN 1.004 nan 8.270 nan 0.000 0.439 322 G N 0.588 109.393 108.800 0.008 0.000 2.422 322 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 322 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 322 G C 1.637 176.547 174.900 0.016 0.000 1.146 322 G CA 0.894 46.001 45.100 0.012 0.000 0.769 322 G HN 0.696 nan 8.290 nan 0.000 0.547 323 E N -0.034 120.174 120.200 0.013 0.000 2.076 323 E HA -0.036 4.314 4.350 0.000 0.000 0.190 323 E C 2.337 178.951 176.600 0.024 0.000 0.979 323 E CA 0.709 57.119 56.400 0.016 0.000 0.807 323 E CB -0.089 29.618 29.700 0.011 0.000 0.761 323 E HN 0.407 nan 8.360 nan 0.000 0.454 324 K N 1.486 121.898 120.400 0.019 0.000 2.063 324 K HA -0.215 4.105 4.320 0.000 0.000 0.208 324 K C 2.274 178.908 176.600 0.055 0.000 1.048 324 K CA 1.189 57.490 56.287 0.023 0.000 0.928 324 K CB 0.005 32.504 32.500 -0.002 0.000 0.713 324 K HN -0.069 nan 8.250 nan 0.000 0.442 325 R N -0.054 120.477 120.500 0.051 0.000 2.070 325 R HA -0.114 4.226 4.340 0.000 0.000 0.233 325 R C 2.042 178.392 176.300 0.082 0.000 1.137 325 R CA 2.238 58.386 56.100 0.079 0.000 0.945 325 R CB -0.485 29.844 30.300 0.049 0.000 0.845 325 R HN 0.237 nan 8.270 nan 0.000 0.430 326 T N 0.662 115.246 114.554 0.050 0.000 2.759 326 T HA -0.135 4.215 4.350 0.000 0.000 0.269 326 T C 1.747 176.471 174.700 0.040 0.000 1.042 326 T CA 1.353 63.475 62.100 0.036 0.000 1.140 326 T CB -0.233 68.649 68.868 0.024 0.000 0.864 326 T HN 0.456 nan 8.240 nan 0.000 0.455 327 A N 1.138 123.991 122.820 0.055 0.000 1.873 327 A HA -0.127 4.193 4.320 0.000 0.000 0.215 327 A C 2.055 179.690 177.584 0.085 0.000 1.186 327 A CA 1.964 54.035 52.037 0.057 0.000 0.616 327 A CB -0.988 18.044 19.000 0.053 0.000 0.823 327 A HN 0.577 nan 8.150 nan 0.000 0.442 328 H N 0.989 120.059 119.070 -0.000 0.000 2.353 328 H HA -0.135 4.421 4.556 0.000 0.000 0.298 328 H C 1.787 177.117 175.328 0.004 0.000 1.103 328 H CA 2.155 58.201 56.048 -0.004 0.000 1.293 328 H CB -0.200 29.556 29.762 -0.010 0.000 1.372 328 H HN 0.422 nan 8.280 nan 0.000 0.501 329 N N 0.040 118.676 118.700 -0.107 0.000 2.223 329 N HA -0.076 4.664 4.740 0.000 0.000 0.185 329 N C 1.893 177.342 175.510 -0.102 0.000 1.016 329 N CA 1.283 54.242 53.050 -0.152 0.000 0.863 329 N CB -0.541 37.913 38.487 -0.056 0.000 0.983 329 N HN 0.537 nan 8.380 nan 0.000 0.429 330 A N 0.479 123.272 122.820 -0.045 0.000 1.970 330 A HA 0.083 4.403 4.320 0.000 0.000 0.216 330 A C 2.264 179.841 177.584 -0.012 0.000 1.170 330 A CA 0.457 52.483 52.037 -0.019 0.000 0.645 330 A CB -0.371 18.630 19.000 0.001 0.000 0.816 330 A HN 0.166 nan 8.150 nan 0.000 0.447 331 I N -0.660 119.902 120.570 -0.013 0.000 2.202 331 I HA -0.196 3.974 4.170 0.000 0.000 0.242 331 I C 2.462 178.586 176.117 0.013 0.000 1.091 331 I CA 1.684 62.996 61.300 0.020 0.000 1.368 331 I CB -0.125 37.918 38.000 0.072 0.000 1.058 331 I HN 0.351 nan 8.210 nan 0.000 0.410 332 E N 1.310 121.451 120.200 -0.098 0.000 2.268 332 E HA -0.230 4.120 4.350 0.000 0.000 0.195 332 E C 2.057 178.681 176.600 0.040 0.000 0.995 332 E CA 1.211 57.575 56.400 -0.059 0.000 0.836 332 E CB -0.075 29.455 29.700 -0.284 0.000 0.763 332 E HN 0.212 nan 8.360 nan 0.000 0.491 333 K N 0.296 120.695 120.400 -0.002 0.000 2.062 333 K HA -0.147 4.173 4.320 0.000 0.000 0.205 333 K C 2.309 178.924 176.600 0.025 0.000 1.051 333 K CA 1.205 57.496 56.287 0.007 0.000 0.941 333 K CB -0.136 32.359 32.500 -0.007 0.000 0.719 333 K HN 0.060 nan 8.250 nan 0.000 0.440 334 R N -0.298 120.225 120.500 0.039 0.000 2.096 334 R HA -0.213 4.127 4.340 0.000 0.000 0.235 334 R C 2.302 178.646 176.300 0.073 0.000 1.127 334 R CA 1.588 57.716 56.100 0.046 0.000 0.968 334 R CB -0.556 29.775 30.300 0.051 0.000 0.861 334 R HN 0.255 nan 8.270 nan 0.000 0.440 335 Y N 1.317 121.607 120.300 -0.016 0.000 2.070 335 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 335 Y C 2.207 178.101 175.900 -0.010 0.000 1.148 335 Y CA 2.010 60.105 58.100 -0.009 0.000 1.125 335 Y CB -0.395 38.059 38.460 -0.010 0.000 0.975 335 Y HN -0.009 nan 8.280 nan 0.000 0.492 336 R N -0.252 120.165 120.500 -0.139 0.000 2.096 336 R HA -0.190 4.150 4.340 0.000 0.000 0.240 336 R C 2.383 178.574 176.300 -0.182 0.000 1.139 336 R CA 1.953 57.923 56.100 -0.218 0.000 0.952 336 R CB -0.563 29.702 30.300 -0.058 0.000 0.854 336 R HN 0.338 nan 8.270 nan 0.000 0.436 337 S N 0.431 116.071 115.700 -0.100 0.000 2.382 337 S HA -0.144 4.326 4.470 0.000 0.000 0.228 337 S C 2.011 176.557 174.600 -0.089 0.000 1.027 337 S CA 1.506 59.663 58.200 -0.073 0.000 0.991 337 S CB -0.204 62.975 63.200 -0.036 0.000 0.823 337 S HN 0.508 nan 8.310 nan 0.000 0.469 338 S N 1.127 116.761 115.700 -0.110 0.000 2.469 338 S HA 0.070 4.540 4.470 0.000 0.000 0.238 338 S C 1.572 176.095 174.600 -0.129 0.000 0.998 338 S CA 0.648 58.791 58.200 -0.095 0.000 0.957 338 S CB -0.461 62.701 63.200 -0.063 0.000 0.764 338 S HN 0.505 nan 8.310 nan 0.000 0.514 339 I N 0.955 121.404 120.570 -0.202 0.000 2.899 339 I HA 0.033 4.203 4.170 0.000 0.000 0.257 339 I C 2.041 178.089 176.117 -0.115 0.000 1.115 339 I CA 0.292 61.484 61.300 -0.181 0.000 1.451 339 I CB -0.337 37.491 38.000 -0.287 0.000 1.251 339 I HN 0.216 nan 8.210 nan 0.000 0.456 340 N N 1.362 119.992 118.700 -0.115 0.000 2.166 340 N HA -0.180 4.560 4.740 0.000 0.000 0.186 340 N C 1.270 176.749 175.510 -0.052 0.000 1.019 340 N CA 1.450 54.457 53.050 -0.073 0.000 0.856 340 N CB -0.417 38.031 38.487 -0.065 0.000 0.993 340 N HN 0.281 nan 8.380 nan 0.000 0.426 341 D N 0.774 121.143 120.400 -0.052 0.000 2.178 341 D HA -0.083 4.557 4.640 0.000 0.000 0.201 341 D C 1.693 177.976 176.300 -0.028 0.000 0.980 341 D CA 0.983 54.962 54.000 -0.035 0.000 0.842 341 D CB 0.005 40.786 40.800 -0.032 0.000 0.948 341 D HN 0.334 nan 8.370 nan 0.000 0.472 342 K N -0.115 120.264 120.400 -0.035 0.000 2.186 342 K HA 0.122 4.442 4.320 0.000 0.000 0.202 342 K C 2.135 178.724 176.600 -0.018 0.000 1.052 342 K CA 0.220 56.492 56.287 -0.024 0.000 0.965 342 K CB 0.216 32.699 32.500 -0.029 0.000 0.746 342 K HN 0.117 nan 8.250 nan 0.000 0.457 343 I N 1.927 122.482 120.570 -0.026 0.000 2.493 343 I HA -0.220 3.950 4.170 0.000 0.000 0.254 343 I C 2.233 178.344 176.117 -0.011 0.000 1.160 343 I CA 0.950 62.239 61.300 -0.018 0.000 1.445 343 I CB -0.274 37.711 38.000 -0.025 0.000 1.086 343 I HN 0.222 nan 8.210 nan 0.000 0.433 344 I N -1.725 118.837 120.570 -0.014 0.000 2.876 344 I HA -0.094 4.076 4.170 0.000 0.000 0.264 344 I C 2.070 178.186 176.117 -0.002 0.000 1.204 344 I CA 1.248 62.543 61.300 -0.009 0.000 1.485 344 I CB -0.419 37.574 38.000 -0.012 0.000 1.103 344 I HN 0.203 nan 8.210 nan 0.000 0.446 345 E N 1.510 121.709 120.200 -0.001 0.000 2.107 345 E HA -0.086 4.264 4.350 0.000 0.000 0.191 345 E C 2.361 178.972 176.600 0.019 0.000 0.982 345 E CA 0.970 57.374 56.400 0.007 0.000 0.809 345 E CB 0.060 29.763 29.700 0.005 0.000 0.756 345 E HN 0.555 nan 8.360 nan 0.000 0.459 346 L N 0.792 122.026 121.223 0.019 0.000 2.072 346 L HA -0.155 4.185 4.340 0.000 0.000 0.205 346 L C 2.665 179.555 176.870 0.033 0.000 1.079 346 L CA 0.950 55.811 54.840 0.035 0.000 0.752 346 L CB -0.339 41.737 42.059 0.029 0.000 0.906 346 L HN 0.063 nan 8.230 nan 0.000 0.436 347 K N 0.380 120.788 120.400 0.014 0.000 2.009 347 K HA -0.235 4.085 4.320 0.000 0.000 0.210 347 K C 1.604 178.204 176.600 0.000 0.000 1.049 347 K CA 2.056 58.345 56.287 0.003 0.000 0.929 347 K CB -0.129 32.368 32.500 -0.005 0.000 0.714 347 K HN 0.240 nan 8.250 nan 0.000 0.440 348 D N 0.871 121.274 120.400 0.005 0.000 2.221 348 D HA -0.154 4.486 4.640 0.000 0.000 0.204 348 D C 1.955 178.264 176.300 0.014 0.000 0.982 348 D CA 0.852 54.855 54.000 0.005 0.000 0.857 348 D CB -0.057 40.747 40.800 0.008 0.000 0.934 348 D HN 0.257 nan 8.370 nan 0.000 0.475 349 L N 0.172 121.419 121.223 0.039 0.000 2.179 349 L HA -0.075 4.265 4.340 0.000 0.000 0.208 349 L C 2.395 179.289 176.870 0.040 0.000 1.096 349 L CA 0.505 55.396 54.840 0.086 0.000 0.779 349 L CB -0.006 42.143 42.059 0.151 0.000 0.922 349 L HN 0.018 nan 8.230 nan 0.000 0.443 350 V N -3.674 116.235 119.914 -0.008 0.000 2.825 350 V HA 0.027 4.147 4.120 0.000 0.000 0.246 350 V C 1.671 177.672 176.094 -0.155 0.000 1.068 350 V CA 1.004 63.225 62.300 -0.132 0.000 1.088 350 V CB 0.315 32.108 31.823 -0.050 0.000 0.733 350 V HN 0.233 nan 8.190 nan 0.000 0.468 351 V N -2.838 117.025 119.914 -0.085 0.000 3.451 351 V HA 0.859 4.979 4.120 0.000 0.000 0.288 351 V C 0.873 176.933 176.094 -0.055 0.000 1.502 351 V CA 0.095 62.349 62.300 -0.078 0.000 1.026 351 V CB -0.527 31.261 31.823 -0.058 0.000 0.840 351 V HN 1.492 nan 8.190 nan 0.000 0.437 352 G N -0.501 108.275 108.800 -0.040 0.000 2.587 352 G HA2 0.296 4.256 3.960 0.000 0.000 0.686 352 G HA3 0.296 4.256 3.960 0.000 0.000 0.686 352 G C 0.454 175.344 174.900 -0.017 0.000 1.236 352 G CA -0.054 45.030 45.100 -0.026 0.000 0.820 352 G HN 1.074 nan 8.290 nan 0.000 0.645 353 T N -0.756 113.792 114.554 -0.011 0.000 2.684 353 T HA 0.219 4.569 4.350 0.000 0.000 0.267 353 T C 2.467 177.161 174.700 -0.010 0.000 1.036 353 T CA 3.961 66.057 62.100 -0.008 0.000 1.148 353 T CB -0.751 68.115 68.868 -0.005 0.000 0.863 353 T HN 2.006 nan 8.240 nan 0.000 0.436 354 E N 0.852 121.044 120.200 -0.012 0.000 2.107 354 E HA 0.543 4.893 4.350 0.000 0.000 0.191 354 E C 1.627 178.218 176.600 -0.015 0.000 0.982 354 E CA 0.859 57.251 56.400 -0.013 0.000 0.809 354 E CB -1.022 28.671 29.700 -0.013 0.000 0.756 354 E HN 1.098 nan 8.360 nan 0.000 0.459 355 A N -0.252 122.557 122.820 -0.019 0.000 2.448 355 A HA 0.561 4.881 4.320 0.000 0.000 0.239 355 A C 0.591 178.164 177.584 -0.018 0.000 1.080 355 A CA 0.617 52.641 52.037 -0.021 0.000 0.779 355 A CB 0.013 18.997 19.000 -0.028 0.000 1.026 355 A HN 0.937 nan 8.150 nan 0.000 0.499 356 K N 0.351 120.741 120.400 -0.017 0.000 2.397 356 K HA 0.717 5.037 4.320 0.000 0.000 0.253 356 K C -1.316 175.274 176.600 -0.016 0.000 0.932 356 K CA -0.429 55.849 56.287 -0.015 0.000 0.795 356 K CB 1.489 33.981 32.500 -0.013 0.000 1.159 356 K HN 1.541 nan 8.250 nan 0.000 0.424 357 L N 1.569 122.782 121.223 -0.015 0.000 2.434 357 L HA 0.534 4.874 4.340 0.000 0.000 0.260 357 L C -0.526 176.337 176.870 -0.012 0.000 0.983 357 L CA -0.635 54.196 54.840 -0.015 0.000 0.820 357 L CB 2.305 44.353 42.059 -0.018 0.000 1.361 357 L HN 0.926 nan 8.230 nan 0.000 0.410 358 N N 2.546 121.239 118.700 -0.010 0.000 2.444 358 N HA 0.089 4.829 4.740 0.000 0.000 0.255 358 N C 0.278 175.783 175.510 -0.008 0.000 1.255 358 N CA -0.182 52.863 53.050 -0.009 0.000 0.933 358 N CB 0.868 39.350 38.487 -0.007 0.000 1.143 358 N HN 0.712 nan 8.380 nan 0.000 0.453 359 K N 0.403 120.798 120.400 -0.008 0.000 2.034 359 K HA -0.210 4.110 4.320 0.000 0.000 0.214 359 K C 2.100 178.697 176.600 -0.004 0.000 1.051 359 K CA 2.519 58.801 56.287 -0.008 0.000 0.931 359 K CB -0.335 32.158 32.500 -0.011 0.000 0.715 359 K HN 0.784 nan 8.250 nan 0.000 0.446 360 S N 0.655 116.354 115.700 -0.002 0.000 2.423 360 S HA -0.052 4.418 4.470 0.000 0.000 0.231 360 S C 2.176 176.778 174.600 0.002 0.000 1.014 360 S CA 0.869 59.070 58.200 0.001 0.000 0.965 360 S CB -0.158 63.044 63.200 0.002 0.000 0.785 360 S HN 0.341 nan 8.310 nan 0.000 0.495 361 A N 1.164 123.983 122.820 -0.001 0.000 2.016 361 A HA 0.276 4.596 4.320 0.000 0.000 0.217 361 A C 2.284 179.868 177.584 -0.000 0.000 1.162 361 A CA 0.885 52.921 52.037 -0.002 0.000 0.662 361 A CB -0.716 18.280 19.000 -0.006 0.000 0.812 361 A HN 0.390 nan 8.150 nan 0.000 0.450 362 V N 0.325 120.239 119.914 -0.000 0.000 2.307 362 V HA -0.228 3.892 4.120 0.000 0.000 0.245 362 V C 2.544 178.647 176.094 0.015 0.000 1.045 362 V CA 1.956 64.258 62.300 0.004 0.000 1.024 362 V CB -0.666 31.158 31.823 0.001 0.000 0.651 362 V HN 0.582 nan 8.190 nan 0.000 0.449 363 L N -0.254 120.976 121.223 0.013 0.000 2.056 363 L HA -0.155 4.185 4.340 0.000 0.000 0.207 363 L C 2.694 179.579 176.870 0.024 0.000 1.078 363 L CA 1.671 56.522 54.840 0.018 0.000 0.749 363 L CB -0.687 41.378 42.059 0.011 0.000 0.901 363 L HN 0.280 nan 8.230 nan 0.000 0.433 364 R N 1.031 121.543 120.500 0.019 0.000 2.091 364 R HA -0.161 4.179 4.340 0.000 0.000 0.238 364 R C 2.139 178.459 176.300 0.034 0.000 1.136 364 R CA 1.602 57.715 56.100 0.022 0.000 0.959 364 R CB -0.204 30.105 30.300 0.014 0.000 0.856 364 R HN 0.226 nan 8.270 nan 0.000 0.437 365 K N -0.276 120.143 120.400 0.031 0.000 2.057 365 K HA -0.007 4.313 4.320 0.000 0.000 0.206 365 K C 2.115 178.775 176.600 0.101 0.000 1.050 365 K CA 1.218 57.529 56.287 0.041 0.000 0.935 365 K CB -0.212 32.291 32.500 0.005 0.000 0.715 365 K HN 0.284 nan 8.250 nan 0.000 0.439 366 A N 1.833 124.711 122.820 0.097 0.000 1.883 366 A HA -0.188 4.132 4.320 0.000 0.000 0.217 366 A C 2.143 179.791 177.584 0.106 0.000 1.186 366 A CA 1.443 53.557 52.037 0.128 0.000 0.624 366 A CB -0.695 18.349 19.000 0.074 0.000 0.822 366 A HN 0.176 nan 8.150 nan 0.000 0.444 367 I N 0.003 120.612 120.570 0.066 0.000 2.127 367 I HA -0.271 3.899 4.170 0.000 0.000 0.241 367 I C 1.864 178.014 176.117 0.056 0.000 1.075 367 I CA 1.754 63.080 61.300 0.042 0.000 1.334 367 I CB -0.549 37.470 38.000 0.031 0.000 1.040 367 I HN 0.287 nan 8.210 nan 0.000 0.405 368 D N -0.211 120.241 120.400 0.085 0.000 2.178 368 D HA -0.198 4.442 4.640 0.000 0.000 0.202 368 D C 1.964 178.384 176.300 0.201 0.000 0.974 368 D CA 1.126 55.191 54.000 0.108 0.000 0.841 368 D CB -0.339 40.516 40.800 0.092 0.000 0.953 368 D HN 0.313 nan 8.370 nan 0.000 0.478 369 Y N 1.665 122.001 120.300 0.061 0.000 2.163 369 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 369 Y C 2.213 178.184 175.900 0.118 0.000 1.136 369 Y CA 0.587 58.759 58.100 0.121 0.000 1.147 369 Y CB -0.691 37.814 38.460 0.075 0.000 0.987 369 Y HN -0.114 nan 8.280 nan 0.000 0.509 370 I N -0.235 120.314 120.570 -0.036 0.000 2.127 370 I HA -0.378 3.792 4.170 0.000 0.000 0.241 370 I C 2.544 178.553 176.117 -0.180 0.000 1.075 370 I CA 1.367 62.565 61.300 -0.170 0.000 1.334 370 I CB -0.351 37.585 38.000 -0.107 0.000 1.040 370 I HN 0.062 nan 8.210 nan 0.000 0.405 371 R N 0.234 120.650 120.500 -0.139 0.000 2.105 371 R HA -0.212 4.128 4.340 0.000 0.000 0.239 371 R C 2.191 178.221 176.300 -0.449 0.000 1.135 371 R CA 1.588 57.492 56.100 -0.327 0.000 0.967 371 R CB -1.182 28.984 30.300 -0.224 0.000 0.861 371 R HN 0.402 nan 8.270 nan 0.000 0.442 372 F N 1.073 120.910 119.950 -0.190 0.000 2.206 372 F HA -0.061 4.466 4.527 0.000 0.000 0.298 372 F C 1.945 177.708 175.800 -0.061 0.000 1.090 372 F CA 1.055 59.027 58.000 -0.046 0.000 1.323 372 F CB -0.321 38.748 39.000 0.116 0.000 1.028 372 F HN -0.122 nan 8.300 nan 0.000 0.492 373 L N 0.119 121.041 121.223 -0.501 0.000 2.083 373 L HA -0.214 4.126 4.340 0.000 0.000 0.209 373 L C 2.552 179.171 176.870 -0.419 0.000 1.083 373 L CA 1.422 55.932 54.840 -0.551 0.000 0.752 373 L CB -0.826 40.972 42.059 -0.434 0.000 0.899 373 L HN 0.247 nan 8.230 nan 0.000 0.433 374 Q N -0.764 118.829 119.800 -0.345 0.000 2.046 374 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 374 Q C 2.108 178.020 176.000 -0.145 0.000 0.975 374 Q CA 1.682 57.345 55.803 -0.232 0.000 0.836 374 Q CB -0.247 28.351 28.738 -0.233 0.000 0.896 374 Q HN 0.649 nan 8.270 nan 0.000 0.428 375 H N -0.644 118.306 119.070 -0.199 0.000 2.387 375 H HA -0.082 4.474 4.556 0.000 0.000 0.299 375 H C 2.465 177.669 175.328 -0.207 0.000 1.090 375 H CA 0.874 56.828 56.048 -0.157 0.000 1.332 375 H CB 0.136 29.842 29.762 -0.094 0.000 1.386 375 H HN 0.132 nan 8.280 nan 0.000 0.516 376 S N 0.309 115.848 115.700 -0.269 0.000 2.355 376 S HA -0.202 4.268 4.470 0.000 0.000 0.222 376 S C 2.133 176.634 174.600 -0.166 0.000 1.031 376 S CA 1.220 59.238 58.200 -0.302 0.000 0.993 376 S CB -0.292 62.513 63.200 -0.659 0.000 0.859 376 S HN 0.458 nan 8.310 nan 0.000 0.453 377 N N 0.609 119.204 118.700 -0.174 0.000 2.061 377 N HA -0.195 4.545 4.740 0.000 0.000 0.193 377 N C 2.012 177.483 175.510 -0.066 0.000 1.030 377 N CA 1.601 54.586 53.050 -0.107 0.000 0.856 377 N CB -0.428 37.992 38.487 -0.111 0.000 1.023 377 N HN 0.572 nan 8.380 nan 0.000 0.424 378 Q N 0.669 120.438 119.800 -0.051 0.000 2.084 378 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 378 Q C 1.868 177.851 176.000 -0.027 0.000 0.978 378 Q CA 1.352 57.138 55.803 -0.028 0.000 0.844 378 Q CB 0.070 28.803 28.738 -0.008 0.000 0.898 378 Q HN 0.394 nan 8.270 nan 0.000 0.426 379 K N 0.121 120.503 120.400 -0.030 0.000 2.026 379 K HA -0.129 4.191 4.320 0.000 0.000 0.208 379 K C 2.251 178.841 176.600 -0.017 0.000 1.048 379 K CA 1.162 57.437 56.287 -0.020 0.000 0.929 379 K CB -0.168 32.324 32.500 -0.013 0.000 0.713 379 K HN 0.230 nan 8.250 nan 0.000 0.439 380 L N 1.106 122.314 121.223 -0.025 0.000 2.083 380 L HA -0.212 4.128 4.340 0.000 0.000 0.209 380 L C 2.336 179.196 176.870 -0.016 0.000 1.083 380 L CA 1.380 56.209 54.840 -0.018 0.000 0.752 380 L CB -0.290 41.754 42.059 -0.026 0.000 0.899 380 L HN 0.171 nan 8.230 nan 0.000 0.433 381 K N -0.380 120.007 120.400 -0.022 0.000 2.062 381 K HA -0.227 4.093 4.320 0.000 0.000 0.205 381 K C 2.113 178.703 176.600 -0.016 0.000 1.051 381 K CA 1.310 57.586 56.287 -0.019 0.000 0.941 381 K CB -0.077 32.410 32.500 -0.022 0.000 0.719 381 K HN 0.208 nan 8.250 nan 0.000 0.440 382 Q N 1.529 121.320 119.800 -0.015 0.000 2.084 382 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 382 Q C 2.003 177.997 176.000 -0.009 0.000 0.978 382 Q CA 1.703 57.498 55.803 -0.013 0.000 0.844 382 Q CB 0.050 28.780 28.738 -0.013 0.000 0.898 382 Q HN 0.284 nan 8.270 nan 0.000 0.426 383 E N -0.266 119.930 120.200 -0.006 0.000 2.077 383 E HA -0.266 4.084 4.350 0.000 0.000 0.193 383 E C 1.737 178.336 176.600 -0.001 0.000 0.989 383 E CA 1.348 57.747 56.400 -0.001 0.000 0.800 383 E CB -0.182 29.520 29.700 0.002 0.000 0.746 383 E HN 0.461 nan 8.360 nan 0.000 0.452 384 N N -0.031 118.666 118.700 -0.004 0.000 2.104 384 N HA -0.200 4.540 4.740 0.000 0.000 0.190 384 N C 1.875 177.382 175.510 -0.005 0.000 1.024 384 N CA 1.123 54.171 53.050 -0.003 0.000 0.853 384 N CB -0.168 38.315 38.487 -0.006 0.000 1.008 384 N HN 0.163 nan 8.380 nan 0.000 0.424 385 L N 0.097 121.314 121.223 -0.010 0.000 2.027 385 L HA 0.025 4.365 4.340 0.000 0.000 0.206 385 L C 2.124 178.987 176.870 -0.011 0.000 1.074 385 L CA 1.623 56.454 54.840 -0.015 0.000 0.745 385 L CB -1.040 41.008 42.059 -0.019 0.000 0.898 385 L HN 0.092 nan 8.230 nan 0.000 0.433 386 S N -0.431 115.265 115.700 -0.007 0.000 2.370 386 S HA -0.149 4.321 4.470 0.000 0.000 0.226 386 S C 1.953 176.557 174.600 0.006 0.000 1.033 386 S CA 1.596 59.795 58.200 -0.001 0.000 1.011 386 S CB -0.436 62.765 63.200 0.000 0.000 0.852 386 S HN 0.433 nan 8.310 nan 0.000 0.457 387 L N 0.762 121.989 121.223 0.007 0.000 2.046 387 L HA -0.114 4.226 4.340 0.000 0.000 0.208 387 L C 2.729 179.609 176.870 0.018 0.000 1.077 387 L CA 1.304 56.151 54.840 0.012 0.000 0.747 387 L CB -0.433 41.632 42.059 0.011 0.000 0.896 387 L HN 0.239 nan 8.230 nan 0.000 0.432 388 R N -0.738 119.769 120.500 0.012 0.000 2.096 388 R HA -0.114 4.226 4.340 0.000 0.000 0.235 388 R C 2.177 178.493 176.300 0.026 0.000 1.127 388 R CA 1.796 57.906 56.100 0.016 0.000 0.968 388 R CB -0.443 29.856 30.300 -0.002 0.000 0.861 388 R HN 0.310 nan 8.270 nan 0.000 0.440 389 T N 0.432 114.990 114.554 0.007 0.000 2.995 389 T HA 0.005 4.355 4.350 0.000 0.000 0.269 389 T C 1.732 176.468 174.700 0.059 0.000 1.091 389 T CA 0.973 63.078 62.100 0.009 0.000 1.128 389 T CB 0.057 68.917 68.868 -0.014 0.000 0.891 389 T HN 0.334 nan 8.240 nan 0.000 0.492 390 A N 1.247 124.095 122.820 0.046 0.000 1.840 390 A HA 0.022 4.342 4.320 0.000 0.000 0.214 390 A C 2.515 180.135 177.584 0.059 0.000 1.198 390 A CA 1.043 53.107 52.037 0.045 0.000 0.608 390 A CB -1.055 17.962 19.000 0.028 0.000 0.839 390 A HN 0.295 nan 8.150 nan 0.000 0.443 391 V N 0.068 120.017 119.914 0.058 0.000 2.317 391 V HA -0.359 3.761 4.120 0.000 0.000 0.251 391 V C 2.462 178.603 176.094 0.079 0.000 1.065 391 V CA 2.770 65.104 62.300 0.056 0.000 1.049 391 V CB -1.180 30.674 31.823 0.051 0.000 0.651 391 V HN 0.821 nan 8.190 nan 0.000 0.450 392 H N 1.101 120.171 119.070 0.000 0.000 2.267 392 H HA -0.177 4.379 4.556 0.000 0.000 0.297 392 H C 2.290 177.618 175.328 -0.000 0.000 1.080 392 H CA 3.048 59.096 56.048 -0.000 0.000 1.278 392 H CB -0.295 29.467 29.762 -0.000 0.000 1.365 392 H HN 0.365 nan 8.280 nan 0.000 0.489 393 K N 0.185 120.665 120.400 0.134 0.000 2.152 393 K HA -0.045 4.275 4.320 0.000 0.000 0.206 393 K C 2.395 178.993 176.600 -0.004 0.000 1.048 393 K CA 1.706 58.023 56.287 0.051 0.000 0.933 393 K CB -1.656 30.884 32.500 0.066 0.000 0.721 393 K HN 0.701 nan 8.250 nan 0.000 0.447 394 S N 0.488 116.190 115.700 0.004 0.000 2.641 394 S HA -0.022 4.448 4.470 0.000 0.000 0.239 394 S C 1.755 176.337 174.600 -0.031 0.000 0.972 394 S CA 1.482 59.678 58.200 -0.007 0.000 0.954 394 S CB -0.239 62.964 63.200 0.004 0.000 0.767 394 S HN 0.711 nan 8.310 nan 0.000 0.539 395 K N -1.647 118.713 120.400 -0.066 0.000 2.988 395 K HA 0.241 4.561 4.320 0.000 0.000 0.198 395 K C 1.930 178.461 176.600 -0.115 0.000 1.634 395 K CA 0.607 56.840 56.287 -0.089 0.000 1.307 395 K CB -0.495 31.936 32.500 -0.115 0.000 1.949 395 K HN 0.120 nan 8.250 nan 0.000 0.596 396 S N 1.813 117.400 115.700 -0.190 0.000 2.693 396 S HA 0.153 4.623 4.470 0.000 0.000 0.243 396 S C 0.882 175.441 174.600 -0.068 0.000 0.973 396 S CA 0.916 59.009 58.200 -0.178 0.000 0.969 396 S CB -1.416 61.609 63.200 -0.291 0.000 0.771 396 S HN 0.233 nan 8.310 nan 0.000 0.542 397 L N 0.826 122.020 121.223 -0.049 0.000 2.342 397 L HA 0.755 5.095 4.340 0.000 0.000 0.285 397 L C 0.688 177.545 176.870 -0.022 0.000 1.095 397 L CA -0.103 54.723 54.840 -0.023 0.000 0.843 397 L CB -1.334 40.715 42.059 -0.017 0.000 1.201 397 L HN 0.693 nan 8.230 nan 0.000 0.445 398 K N 0.000 120.391 120.400 -0.015 0.000 2.780 398 K HA 0.000 4.320 4.320 0.000 0.000 0.191 398 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 398 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543