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_C 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 0.000 0.000 0.244 345 G C 0.000 174.922 174.900 0.037 0.000 0.946 345 G CA 0.000 45.122 45.100 0.037 0.000 0.502 346 S N -1.043 114.685 115.700 0.047 0.000 2.694 346 S HA 0.590 5.060 4.470 0.000 0.000 0.278 346 S C 1.920 176.539 174.600 0.033 0.000 1.152 346 S CA 0.737 58.959 58.200 0.036 0.000 1.010 346 S CB 1.263 64.487 63.200 0.039 0.000 1.104 346 S HN 1.787 nan 8.310 nan 0.000 0.547 347 S N 0.079 115.792 115.700 0.022 0.000 2.402 347 S HA -0.155 4.315 4.470 0.000 0.000 0.229 347 S C 1.806 176.410 174.600 0.007 0.000 1.021 347 S CA 1.228 59.436 58.200 0.014 0.000 0.974 347 S CB -0.820 62.385 63.200 0.009 0.000 0.800 347 S HN 0.651 nan 8.310 nan 0.000 0.484 348 M N 2.632 122.238 119.600 0.009 0.000 2.175 348 M HA -0.014 4.466 4.480 0.000 0.000 0.264 348 M C 1.160 177.433 176.300 -0.045 0.000 1.063 348 M CA 1.511 56.802 55.300 -0.015 0.000 1.119 348 M CB -0.716 31.882 32.600 -0.003 0.000 1.377 348 M HN 0.113 nan 8.290 nan 0.000 0.415 349 D N -0.350 120.074 120.400 0.040 0.000 2.097 349 D HA -0.141 4.499 4.640 0.000 0.000 0.195 349 D C 2.104 178.439 176.300 0.058 0.000 0.989 349 D CA 2.041 56.120 54.000 0.131 0.000 0.827 349 D CB -0.498 40.427 40.800 0.207 0.000 0.966 349 D HN 0.581 nan 8.370 nan 0.000 0.456 350 S N 0.367 116.090 115.700 0.039 0.000 2.423 350 S HA -0.132 4.339 4.470 0.000 0.000 0.231 350 S C 1.947 176.546 174.600 -0.002 0.000 1.014 350 S CA 0.631 58.848 58.200 0.028 0.000 0.965 350 S CB -0.095 63.118 63.200 0.023 0.000 0.785 350 S HN 0.139 nan 8.310 nan 0.000 0.495 351 R N 0.899 121.382 120.500 -0.028 0.000 2.066 351 R HA 0.122 4.462 4.340 0.000 0.000 0.232 351 R C 2.263 178.523 176.300 -0.067 0.000 1.131 351 R CA 1.445 57.522 56.100 -0.038 0.000 0.955 351 R CB -0.388 29.890 30.300 -0.037 0.000 0.851 351 R HN 0.459 nan 8.270 nan 0.000 0.432 352 L N 0.041 121.167 121.223 -0.162 0.000 2.156 352 L HA -0.096 4.244 4.340 0.000 0.000 0.208 352 L C 2.585 179.392 176.870 -0.105 0.000 1.095 352 L CA 1.019 55.711 54.840 -0.246 0.000 0.770 352 L CB -0.314 41.328 42.059 -0.694 0.000 0.914 352 L HN 0.307 nan 8.230 nan 0.000 0.439 353 Q N 0.123 119.907 119.800 -0.027 0.000 2.119 353 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 353 Q C 2.350 178.387 176.000 0.062 0.000 0.972 353 Q CA 1.492 57.352 55.803 0.094 0.000 0.847 353 Q CB 0.042 28.845 28.738 0.108 0.000 0.903 353 Q HN 0.279 nan 8.270 nan 0.000 0.433 354 R N 0.030 120.545 120.500 0.026 0.000 2.066 354 R HA -0.109 4.231 4.340 0.000 0.000 0.232 354 R C 2.067 178.380 176.300 0.022 0.000 1.131 354 R CA 1.373 57.483 56.100 0.016 0.000 0.955 354 R CB -0.281 30.023 30.300 0.006 0.000 0.851 354 R HN 0.295 nan 8.270 nan 0.000 0.432 355 I N 0.062 120.646 120.570 0.023 0.000 2.208 355 I HA -0.338 3.832 4.170 0.000 0.000 0.245 355 I C 2.579 178.745 176.117 0.081 0.000 1.097 355 I CA 1.764 63.084 61.300 0.033 0.000 1.363 355 I CB -0.528 37.482 38.000 0.017 0.000 1.051 355 I HN 0.424 nan 8.210 nan 0.000 0.413 356 H N 0.666 119.719 119.070 -0.029 0.000 2.321 356 H HA -0.182 4.375 4.556 0.002 0.000 0.300 356 H C 2.311 177.625 175.328 -0.023 0.000 1.087 356 H CA 1.246 57.280 56.048 -0.024 0.000 1.319 356 H CB 0.252 30.009 29.762 -0.009 0.000 1.379 356 H HN 0.369 nan 8.280 nan 0.000 0.501 357 A N 1.141 123.932 122.820 -0.048 0.000 1.933 357 A HA -0.163 4.158 4.320 0.000 0.000 0.218 357 A C 2.252 179.796 177.584 -0.066 0.000 1.175 357 A CA 1.522 53.494 52.037 -0.108 0.000 0.628 357 A CB -0.283 18.681 19.000 -0.059 0.000 0.814 357 A HN 0.480 nan 8.150 nan 0.000 0.444 358 E N -0.051 120.134 120.200 -0.025 0.000 2.077 358 E HA -0.173 4.177 4.350 0.000 0.000 0.193 358 E C 1.992 178.576 176.600 -0.027 0.000 0.989 358 E CA 1.268 57.657 56.400 -0.019 0.000 0.800 358 E CB -0.385 29.314 29.700 -0.002 0.000 0.746 358 E HN 0.744 nan 8.360 nan 0.000 0.452 359 I N 1.005 121.567 120.570 -0.014 0.000 2.142 359 I HA -0.282 3.888 4.170 0.000 0.000 0.240 359 I C 2.453 178.526 176.117 -0.073 0.000 1.078 359 I CA 1.268 62.552 61.300 -0.028 0.000 1.343 359 I CB -0.196 37.819 38.000 0.024 0.000 1.046 359 I HN 0.001 nan 8.210 nan 0.000 0.405 360 K N 0.582 120.927 120.400 -0.091 0.000 2.026 360 K HA -0.163 4.157 4.320 0.000 0.000 0.208 360 K C 1.953 178.493 176.600 -0.099 0.000 1.048 360 K CA 1.577 57.790 56.287 -0.123 0.000 0.929 360 K CB -0.274 32.107 32.500 -0.199 0.000 0.713 360 K HN 0.269 nan 8.250 nan 0.000 0.439 361 N N 0.636 119.285 118.700 -0.084 0.000 2.120 361 N HA -0.138 4.602 4.740 0.000 0.000 0.188 361 N C 1.857 177.338 175.510 -0.048 0.000 1.024 361 N CA 1.747 54.761 53.050 -0.059 0.000 0.852 361 N CB -0.435 38.023 38.487 -0.047 0.000 1.003 361 N HN 0.219 nan 8.380 nan 0.000 0.424 362 S N 0.140 115.809 115.700 -0.051 0.000 2.474 362 S HA 0.029 4.499 4.470 0.000 0.000 0.235 362 S C 1.622 176.189 174.600 -0.055 0.000 0.997 362 S CA 0.498 58.673 58.200 -0.041 0.000 0.949 362 S CB -0.289 62.890 63.200 -0.036 0.000 0.766 362 S HN 0.257 nan 8.310 nan 0.000 0.517 363 L N 0.205 121.368 121.223 -0.100 0.000 2.667 363 L HA 0.300 4.640 4.340 0.000 0.000 0.232 363 L C 0.199 177.038 176.870 -0.051 0.000 1.138 363 L CA -0.259 54.495 54.840 -0.143 0.000 0.921 363 L CB -0.094 41.761 42.059 -0.341 0.000 1.180 363 L HN 0.107 nan 8.230 nan 0.000 0.487 364 K N 1.541 121.924 120.400 -0.030 0.000 2.466 364 K HA -0.049 4.271 4.320 0.000 0.000 0.278 364 K C 1.418 178.036 176.600 0.029 0.000 1.048 364 K CA 0.035 56.320 56.287 -0.003 0.000 1.088 364 K CB 0.755 33.249 32.500 -0.010 0.000 0.884 364 K HN 0.233 nan 8.250 nan 0.000 0.478 365 I N -0.083 120.513 120.570 0.043 0.000 2.830 365 I HA -0.141 4.029 4.170 0.000 0.000 0.263 365 I C 0.921 177.068 176.117 0.050 0.000 1.230 365 I CA 0.942 62.285 61.300 0.071 0.000 1.480 365 I CB -0.089 37.958 38.000 0.079 0.000 1.095 365 I HN 0.486 nan 8.210 nan 0.000 0.455 366 D N 0.105 120.524 120.400 0.032 0.000 2.368 366 D HA 0.002 4.642 4.640 0.000 0.000 0.218 366 D C 0.309 176.621 176.300 0.020 0.000 1.112 366 D CA -0.113 53.901 54.000 0.023 0.000 0.834 366 D CB -0.612 40.197 40.800 0.015 0.000 0.953 366 D HN 0.608 nan 8.370 nan 0.000 0.505 367 N N 0.406 119.120 118.700 0.024 0.000 2.620 367 N HA 0.103 4.843 4.740 0.000 0.000 0.277 367 N C -0.926 174.599 175.510 0.025 0.000 1.726 367 N CA -0.284 52.777 53.050 0.019 0.000 0.840 367 N CB 0.713 39.205 38.487 0.009 0.000 1.379 367 N HN -0.005 nan 8.380 nan 0.000 0.506 368 L N 0.901 122.149 121.223 0.041 0.000 2.453 368 L HA 0.148 4.489 4.340 0.000 0.000 0.272 368 L C -0.284 176.614 176.870 0.046 0.000 1.182 368 L CA 0.579 55.455 54.840 0.059 0.000 0.858 368 L CB 0.637 42.755 42.059 0.098 0.000 1.120 368 L HN 0.296 nan 8.230 nan 0.000 0.474 369 D N 3.311 123.735 120.400 0.040 0.000 2.405 369 D HA 0.122 4.762 4.640 0.000 0.000 0.264 369 D C 0.779 177.103 176.300 0.040 0.000 1.240 369 D CA -0.356 53.664 54.000 0.033 0.000 0.893 369 D CB 1.295 42.104 40.800 0.016 0.000 1.198 369 D HN 0.213 nan 8.370 nan 0.000 0.514 370 V N 3.218 123.173 119.914 0.069 0.000 2.282 370 V HA -0.275 3.845 4.120 0.000 0.000 0.249 370 V C 2.077 178.205 176.094 0.056 0.000 1.057 370 V CA 1.912 64.266 62.300 0.089 0.000 1.032 370 V CB -0.509 31.385 31.823 0.118 0.000 0.645 370 V HN 0.562 nan 8.190 nan 0.000 0.447 371 N N -0.535 118.191 118.700 0.042 0.000 2.166 371 N HA -0.206 4.534 4.740 0.000 0.000 0.186 371 N C 2.068 177.592 175.510 0.023 0.000 1.019 371 N CA 1.059 54.128 53.050 0.031 0.000 0.856 371 N CB -0.188 38.314 38.487 0.026 0.000 0.993 371 N HN 0.388 nan 8.380 nan 0.000 0.426 372 R N 0.696 121.207 120.500 0.018 0.000 2.092 372 R HA -0.068 4.272 4.340 0.000 0.000 0.231 372 R C 2.419 178.722 176.300 0.005 0.000 1.119 372 R CA 0.966 57.072 56.100 0.009 0.000 0.970 372 R CB -0.441 29.862 30.300 0.004 0.000 0.864 372 R HN 0.304 nan 8.270 nan 0.000 0.440 373 C N 0.152 119.454 119.300 0.002 0.000 2.446 373 C HA 0.026 4.487 4.460 0.000 0.000 0.277 373 C C 2.439 177.433 174.990 0.007 0.000 1.275 373 C CA 0.457 59.468 59.018 -0.012 0.000 1.727 373 C CB -0.834 26.880 27.740 -0.044 0.000 2.010 373 C HN 0.574 nan 8.230 nan 0.000 0.486 374 I N 0.835 121.418 120.570 0.021 0.000 2.226 374 I HA -0.192 3.978 4.170 0.000 0.000 0.245 374 I C 2.624 178.755 176.117 0.023 0.000 1.100 374 I CA 2.127 63.444 61.300 0.029 0.000 1.374 374 I CB -0.723 37.299 38.000 0.036 0.000 1.057 374 I HN 0.522 nan 8.210 nan 0.000 0.413 375 E N 1.485 121.696 120.200 0.019 0.000 2.085 375 E HA -0.261 4.089 4.350 0.000 0.000 0.194 375 E C 2.249 178.859 176.600 0.017 0.000 0.994 375 E CA 1.445 57.854 56.400 0.016 0.000 0.801 375 E CB -0.035 29.673 29.700 0.013 0.000 0.743 375 E HN 0.485 nan 8.360 nan 0.000 0.453 376 A N 0.955 123.785 122.820 0.016 0.000 1.898 376 A HA -0.123 4.197 4.320 0.000 0.000 0.216 376 A C 2.207 179.809 177.584 0.030 0.000 1.181 376 A CA 1.167 53.215 52.037 0.019 0.000 0.620 376 A CB -0.602 18.407 19.000 0.016 0.000 0.819 376 A HN 0.320 nan 8.150 nan 0.000 0.442 377 L N -0.577 120.665 121.223 0.032 0.000 2.046 377 L HA -0.180 4.160 4.340 0.000 0.000 0.208 377 L C 2.098 178.992 176.870 0.040 0.000 1.077 377 L CA 1.402 56.269 54.840 0.045 0.000 0.747 377 L CB -0.709 41.377 42.059 0.045 0.000 0.896 377 L HN 0.277 nan 8.230 nan 0.000 0.432 378 D N -0.078 120.340 120.400 0.030 0.000 2.117 378 D HA -0.213 4.427 4.640 0.000 0.000 0.197 378 D C 2.064 178.376 176.300 0.020 0.000 0.987 378 D CA 1.151 55.165 54.000 0.022 0.000 0.829 378 D CB 0.026 40.837 40.800 0.018 0.000 0.961 378 D HN 0.354 nan 8.370 nan 0.000 0.460 379 E N -0.125 120.088 120.200 0.021 0.000 2.051 379 E HA -0.168 4.182 4.350 0.000 0.000 0.192 379 E C 2.078 178.693 176.600 0.025 0.000 0.991 379 E CA 0.420 56.831 56.400 0.018 0.000 0.799 379 E CB -0.061 29.649 29.700 0.016 0.000 0.748 379 E HN 0.043 nan 8.360 nan 0.000 0.449 380 L N 0.723 121.970 121.223 0.040 0.000 2.079 380 L HA -0.110 4.230 4.340 0.000 0.000 0.210 380 L C 2.150 179.050 176.870 0.050 0.000 1.081 380 L CA 2.045 56.925 54.840 0.066 0.000 0.752 380 L CB -0.669 41.453 42.059 0.106 0.000 0.896 380 L HN 0.163 nan 8.230 nan 0.000 0.433 381 A N -1.142 121.695 122.820 0.029 0.000 1.972 381 A HA -0.192 4.128 4.320 0.000 0.000 0.219 381 A C 2.379 179.952 177.584 -0.017 0.000 1.169 381 A CA 1.789 53.824 52.037 -0.003 0.000 0.635 381 A CB -0.905 18.095 19.000 0.001 0.000 0.810 381 A HN 0.644 nan 8.150 nan 0.000 0.446 382 S N -0.947 114.750 115.700 -0.004 0.000 2.558 382 S HA 0.297 4.768 4.470 0.000 0.000 0.217 382 S C 0.506 175.100 174.600 -0.010 0.000 0.975 382 S CA -0.342 57.853 58.200 -0.009 0.000 0.912 382 S CB -0.507 62.691 63.200 -0.002 0.000 0.776 382 S HN 0.358 nan 8.310 nan 0.000 0.526 383 L N 1.931 123.151 121.223 -0.005 0.000 2.371 383 L HA 0.429 4.769 4.340 0.000 0.000 0.272 383 L C 0.229 177.092 176.870 -0.012 0.000 1.124 383 L CA -0.553 54.288 54.840 0.000 0.000 0.816 383 L CB 0.753 42.825 42.059 0.022 0.000 1.129 383 L HN 0.193 nan 8.230 nan 0.000 0.448 384 Q N 2.807 122.603 119.800 -0.007 0.000 2.349 384 Q HA 0.380 4.720 4.340 0.000 0.000 0.254 384 Q C -1.330 174.676 176.000 0.009 0.000 0.980 384 Q CA -0.178 55.618 55.803 -0.010 0.000 0.924 384 Q CB 1.092 29.824 28.738 -0.009 0.000 1.209 384 Q HN 0.388 nan 8.270 nan 0.000 0.445 385 V N 4.245 124.170 119.914 0.018 0.000 2.487 385 V HA 0.476 4.596 4.120 0.000 0.000 0.298 385 V C 0.297 176.428 176.094 0.062 0.000 1.028 385 V CA -0.608 61.731 62.300 0.065 0.000 0.860 385 V CB 1.511 33.431 31.823 0.162 0.000 0.991 385 V HN 0.947 nan 8.190 nan 0.000 0.427 386 T N 1.918 116.507 114.554 0.058 0.000 2.788 386 T HA 0.337 4.687 4.350 0.000 0.000 0.287 386 T C 1.290 176.034 174.700 0.074 0.000 1.007 386 T CA -0.301 61.829 62.100 0.050 0.000 1.005 386 T CB 0.761 69.651 68.868 0.037 0.000 1.012 386 T HN 0.448 nan 8.240 nan 0.000 0.530 387 M N 0.073 119.706 119.600 0.055 0.000 2.086 387 M HA -0.127 4.354 4.480 0.000 0.000 0.261 387 M C 2.807 179.140 176.300 0.055 0.000 1.067 387 M CA 1.528 56.863 55.300 0.058 0.000 1.116 387 M CB -0.512 32.109 32.600 0.034 0.000 1.348 387 M HN 0.720 nan 8.290 nan 0.000 0.407 388 Q N 0.566 120.392 119.800 0.043 0.000 2.112 388 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 388 Q C 1.853 177.887 176.000 0.057 0.000 0.987 388 Q CA 1.925 57.750 55.803 0.037 0.000 0.858 388 Q CB -0.172 28.583 28.738 0.030 0.000 0.905 388 Q HN 0.633 nan 8.270 nan 0.000 0.420 389 Q N -0.811 119.036 119.800 0.078 0.000 2.046 389 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 389 Q C 2.013 178.113 176.000 0.167 0.000 0.975 389 Q CA 1.334 57.210 55.803 0.122 0.000 0.836 389 Q CB -0.137 28.659 28.738 0.096 0.000 0.896 389 Q HN 0.392 nan 8.270 nan 0.000 0.428 390 A N 0.729 123.626 122.820 0.128 0.000 1.930 390 A HA -0.248 4.072 4.320 0.000 0.000 0.217 390 A C 1.937 179.540 177.584 0.031 0.000 1.175 390 A CA 1.471 53.560 52.037 0.086 0.000 0.627 390 A CB -0.469 18.639 19.000 0.180 0.000 0.815 390 A HN 0.344 nan 8.150 nan 0.000 0.443 391 Q N -0.389 119.431 119.800 0.034 0.000 2.291 391 Q HA -0.110 4.231 4.340 0.000 0.000 0.205 391 Q C 1.421 177.394 176.000 -0.046 0.000 0.970 391 Q CA 1.089 56.889 55.803 -0.006 0.000 0.876 391 Q CB 0.026 28.765 28.738 0.001 0.000 0.935 391 Q HN 0.483 nan 8.270 nan 0.000 0.455 392 K N -0.406 119.963 120.400 -0.052 0.000 2.439 392 K HA -0.055 4.265 4.320 0.000 0.000 0.197 392 K C 0.166 176.462 176.600 -0.507 0.000 1.041 392 K CA 0.693 56.846 56.287 -0.222 0.000 0.970 392 K CB 0.315 32.687 32.500 -0.213 0.000 0.773 392 K HN 0.361 nan 8.250 nan 0.000 0.479 393 H N 0.451 119.466 119.070 -0.093 0.000 2.591 393 H HA 0.096 4.652 4.556 -0.000 0.000 0.241 393 H C 1.072 176.281 175.328 -0.199 0.000 1.292 393 H CA 0.051 56.016 56.048 -0.140 0.000 1.022 393 H CB 0.417 30.081 29.762 -0.164 0.000 1.875 393 H HN 0.146 nan 8.280 nan 0.000 0.570 394 T N -1.842 112.647 114.554 -0.110 0.000 2.833 394 T HA -0.152 4.199 4.350 0.000 0.000 0.269 394 T C 1.607 176.240 174.700 -0.112 0.000 1.054 394 T CA 1.138 63.177 62.100 -0.101 0.000 1.135 394 T CB 0.240 69.071 68.868 -0.062 0.000 0.869 394 T HN 0.208 nan 8.240 nan 0.000 0.466 395 E N 1.058 121.196 120.200 -0.103 0.000 2.110 395 E HA -0.017 4.333 4.350 0.000 0.000 0.193 395 E C 2.121 178.536 176.600 -0.308 0.000 0.988 395 E CA 1.109 57.463 56.400 -0.077 0.000 0.804 395 E CB -0.458 29.281 29.700 0.064 0.000 0.745 395 E HN 0.558 nan 8.360 nan 0.000 0.458 396 M N 0.160 119.389 119.600 -0.619 0.000 2.086 396 M HA -0.145 4.335 4.480 0.000 0.000 0.261 396 M C 1.926 177.965 176.300 -0.435 0.000 1.067 396 M CA 1.586 56.297 55.300 -0.982 0.000 1.116 396 M CB -0.018 32.179 32.600 -0.670 0.000 1.348 396 M HN 0.104 nan 8.290 nan 0.000 0.407 397 I N -0.245 120.132 120.570 -0.321 0.000 2.286 397 I HA -0.276 3.894 4.170 0.000 0.000 0.248 397 I C 2.121 178.234 176.117 -0.007 0.000 1.115 397 I CA 1.462 62.660 61.300 -0.171 0.000 1.392 397 I CB -0.699 37.187 38.000 -0.189 0.000 1.065 397 I HN 0.337 nan 8.210 nan 0.000 0.418 398 T N -0.064 114.463 114.554 -0.045 0.000 2.788 398 T HA -0.164 4.186 4.350 0.000 0.000 0.268 398 T C 1.930 176.612 174.700 -0.031 0.000 1.044 398 T CA 1.972 64.061 62.100 -0.019 0.000 1.139 398 T CB -0.301 68.560 68.868 -0.011 0.000 0.867 398 T HN 0.366 nan 8.240 nan 0.000 0.454 399 T N 2.436 116.974 114.554 -0.028 0.000 2.746 399 T HA 0.034 4.384 4.350 0.000 0.000 0.267 399 T C 1.980 176.671 174.700 -0.014 0.000 1.039 399 T CA 0.858 62.970 62.100 0.020 0.000 1.142 399 T CB -0.466 68.496 68.868 0.158 0.000 0.866 399 T HN 0.264 nan 8.240 nan 0.000 0.444 400 L N 0.809 122.024 121.223 -0.013 0.000 2.013 400 L HA -0.169 4.171 4.340 0.000 0.000 0.212 400 L C 2.698 179.540 176.870 -0.047 0.000 1.073 400 L CA 1.587 56.444 54.840 0.028 0.000 0.753 400 L CB -0.552 41.589 42.059 0.138 0.000 0.890 400 L HN 0.225 nan 8.230 nan 0.000 0.432 401 K N 0.585 120.887 120.400 -0.163 0.000 2.103 401 K HA -0.249 4.071 4.320 0.000 0.000 0.207 401 K C 2.263 178.704 176.600 -0.265 0.000 1.048 401 K CA 1.575 57.558 56.287 -0.506 0.000 0.930 401 K CB 0.006 32.129 32.500 -0.627 0.000 0.716 401 K HN 0.138 nan 8.250 nan 0.000 0.444 402 K N 1.063 121.383 120.400 -0.134 0.000 2.062 402 K HA -0.084 4.236 4.320 0.000 0.000 0.205 402 K C 2.031 178.615 176.600 -0.026 0.000 1.051 402 K CA 1.413 57.659 56.287 -0.070 0.000 0.941 402 K CB -0.121 32.358 32.500 -0.036 0.000 0.719 402 K HN 0.393 nan 8.250 nan 0.000 0.440 403 I N -2.114 118.442 120.570 -0.025 0.000 3.564 403 I HA -0.022 4.148 4.170 0.000 0.000 0.294 403 I C 1.220 177.383 176.117 0.076 0.000 1.289 403 I CA 0.295 61.608 61.300 0.022 0.000 1.325 403 I CB -0.101 37.848 38.000 -0.084 0.000 1.039 403 I HN -0.037 nan 8.210 nan 0.000 0.474 404 R N 1.597 122.108 120.500 0.020 0.000 2.170 404 R HA -0.045 4.295 4.340 0.000 0.000 0.242 404 R C 1.613 177.944 176.300 0.052 0.000 1.145 404 R CA 1.341 57.458 56.100 0.027 0.000 0.984 404 R CB -0.320 29.961 30.300 -0.031 0.000 0.869 404 R HN 0.468 nan 8.270 nan 0.000 0.455 405 R N -0.424 120.113 120.500 0.061 0.000 2.468 405 R HA 0.081 4.421 4.340 0.000 0.000 0.280 405 R C -0.427 175.938 176.300 0.109 0.000 0.963 405 R CA -0.333 55.804 56.100 0.061 0.000 1.083 405 R CB 0.290 30.610 30.300 0.032 0.000 1.200 405 R HN 0.042 nan 8.270 nan 0.000 0.541 406 F N 2.952 122.897 119.950 -0.009 0.000 2.604 406 F HA 0.032 4.558 4.527 -0.002 0.000 0.337 406 F C 1.153 176.952 175.800 -0.001 0.000 1.294 406 F CA -0.077 57.921 58.000 -0.003 0.000 1.066 406 F CB 0.325 39.326 39.000 0.001 0.000 1.391 406 F HN -0.272 nan 8.300 nan 0.000 0.652 407 K N 3.036 123.269 120.400 -0.277 0.000 2.442 407 K HA -0.047 4.273 4.320 0.000 0.000 0.198 407 K C 2.027 178.433 176.600 -0.323 0.000 1.042 407 K CA 0.588 56.742 56.287 -0.222 0.000 0.958 407 K CB -0.198 32.217 32.500 -0.142 0.000 0.766 407 K HN 0.490 nan 8.250 nan 0.000 0.474 408 V N 0.342 119.862 119.914 -0.656 0.000 2.392 408 V HA -0.154 3.966 4.120 0.000 0.000 0.249 408 V C 1.237 177.178 176.094 -0.255 0.000 1.059 408 V CA 1.304 63.282 62.300 -0.537 0.000 1.051 408 V CB -0.220 31.079 31.823 -0.874 0.000 0.658 408 V HN 0.172 nan 8.190 nan 0.000 0.455 409 S N -1.213 114.384 115.700 -0.171 0.000 2.779 409 S HA 0.287 4.757 4.470 0.000 0.000 0.293 409 S C 0.587 175.216 174.600 0.048 0.000 1.150 409 S CA -0.692 57.520 58.200 0.020 0.000 1.057 409 S CB 1.512 64.809 63.200 0.161 0.000 1.021 409 S HN 0.284 nan 8.310 nan 0.000 0.485 410 Q N 2.835 122.647 119.800 0.020 0.000 2.226 410 Q HA -0.064 4.277 4.340 0.000 0.000 0.204 410 Q C 1.995 178.025 176.000 0.049 0.000 0.975 410 Q CA 1.229 57.049 55.803 0.028 0.000 0.866 410 Q CB -0.178 28.567 28.738 0.012 0.000 0.915 410 Q HN 0.689 nan 8.270 nan 0.000 0.440 411 V N 1.054 121.000 119.914 0.053 0.000 2.307 411 V HA -0.239 3.881 4.120 0.000 0.000 0.245 411 V C 2.304 178.443 176.094 0.075 0.000 1.045 411 V CA 1.369 63.702 62.300 0.056 0.000 1.024 411 V CB -0.480 31.373 31.823 0.050 0.000 0.651 411 V HN 0.268 nan 8.190 nan 0.000 0.449 412 I N -0.745 119.891 120.570 0.111 0.000 2.226 412 I HA -0.322 3.849 4.170 0.000 0.000 0.245 412 I C 2.526 178.715 176.117 0.120 0.000 1.100 412 I CA 1.827 63.204 61.300 0.129 0.000 1.374 412 I CB -0.279 37.849 38.000 0.214 0.000 1.057 412 I HN 0.285 nan 8.210 nan 0.000 0.413 413 M N -0.061 119.617 119.600 0.129 0.000 2.080 413 M HA -0.283 4.197 4.480 0.000 0.000 0.260 413 M C 2.319 178.663 176.300 0.073 0.000 1.068 413 M CA 1.967 57.327 55.300 0.099 0.000 1.109 413 M CB -0.510 32.137 32.600 0.079 0.000 1.342 413 M HN 0.193 nan 8.290 nan 0.000 0.405 414 E N 0.517 120.755 120.200 0.063 0.000 2.051 414 E HA -0.204 4.146 4.350 0.000 0.000 0.192 414 E C 1.902 178.537 176.600 0.057 0.000 0.991 414 E CA 1.377 57.809 56.400 0.052 0.000 0.799 414 E CB 0.155 29.879 29.700 0.041 0.000 0.748 414 E HN 0.395 nan 8.360 nan 0.000 0.449 415 K N 0.112 120.547 120.400 0.059 0.000 2.025 415 K HA -0.112 4.208 4.320 0.000 0.000 0.207 415 K C 2.450 179.097 176.600 0.077 0.000 1.049 415 K CA 1.530 57.852 56.287 0.058 0.000 0.933 415 K CB -0.152 32.380 32.500 0.053 0.000 0.714 415 K HN 0.148 nan 8.250 nan 0.000 0.438 416 S N 0.410 116.160 115.700 0.083 0.000 2.382 416 S HA -0.141 4.329 4.470 0.000 0.000 0.228 416 S C 2.055 176.739 174.600 0.140 0.000 1.027 416 S CA 1.683 59.946 58.200 0.104 0.000 0.991 416 S CB -0.685 62.559 63.200 0.074 0.000 0.823 416 S HN 0.149 nan 8.310 nan 0.000 0.469 417 T N 2.908 117.530 114.554 0.113 0.000 2.652 417 T HA -0.057 4.293 4.350 0.000 0.000 0.267 417 T C 1.838 176.628 174.700 0.150 0.000 1.039 417 T CA 1.669 63.850 62.100 0.135 0.000 1.153 417 T CB -0.456 68.466 68.868 0.091 0.000 0.863 417 T HN 0.375 nan 8.240 nan 0.000 0.428 418 M N 0.723 120.380 119.600 0.095 0.000 2.117 418 M HA -0.063 4.417 4.480 0.000 0.000 0.262 418 M C 1.913 178.243 176.300 0.051 0.000 1.065 418 M CA 1.587 56.921 55.300 0.056 0.000 1.114 418 M CB -0.783 31.835 32.600 0.030 0.000 1.361 418 M HN 0.169 nan 8.290 nan 0.000 0.408 419 L N -0.159 121.122 121.223 0.097 0.000 2.056 419 L HA -0.187 4.153 4.340 0.000 0.000 0.207 419 L C 2.490 179.500 176.870 0.234 0.000 1.078 419 L CA 1.769 56.678 54.840 0.114 0.000 0.749 419 L CB -1.995 40.188 42.059 0.208 0.000 0.901 419 L HN 0.417 nan 8.230 nan 0.000 0.433 420 Y N 0.924 121.327 120.300 0.171 0.000 2.128 420 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 420 Y C 2.439 178.420 175.900 0.135 0.000 1.154 420 Y CA 1.854 60.067 58.100 0.189 0.000 1.149 420 Y CB -0.057 38.466 38.460 0.105 0.000 0.976 420 Y HN 0.286 nan 8.280 nan 0.000 0.505 421 N N 0.871 119.583 118.700 0.021 0.000 2.061 421 N HA -0.240 4.500 4.740 0.000 0.000 0.193 421 N C 1.838 177.260 175.510 -0.147 0.000 1.030 421 N CA 1.754 54.752 53.050 -0.088 0.000 0.856 421 N CB -0.540 37.950 38.487 0.005 0.000 1.023 421 N HN 0.433 nan 8.380 nan 0.000 0.424 422 K N -0.109 120.190 120.400 -0.167 0.000 2.057 422 K HA -0.098 4.223 4.320 0.000 0.000 0.207 422 K C 1.697 178.089 176.600 -0.346 0.000 1.049 422 K CA 1.067 57.184 56.287 -0.283 0.000 0.931 422 K CB -0.159 32.103 32.500 -0.397 0.000 0.714 422 K HN 0.033 nan 8.250 nan 0.000 0.440 423 F N 1.739 121.611 119.950 -0.130 0.000 2.146 423 F HA -0.088 4.439 4.527 0.001 0.000 0.298 423 F C 2.494 178.170 175.800 -0.205 0.000 1.096 423 F CA 1.359 59.273 58.000 -0.143 0.000 1.275 423 F CB -0.496 38.433 39.000 -0.118 0.000 1.008 423 F HN 0.060 nan 8.300 nan 0.000 0.480 424 K N 0.549 120.836 120.400 -0.190 0.000 2.032 424 K HA -0.232 4.089 4.320 0.000 0.000 0.209 424 K C 1.752 178.278 176.600 -0.124 0.000 1.048 424 K CA 1.971 58.109 56.287 -0.249 0.000 0.927 424 K CB -0.307 31.925 32.500 -0.446 0.000 0.712 424 K HN 0.166 nan 8.250 nan 0.000 0.441 425 N N 0.891 119.521 118.700 -0.117 0.000 2.142 425 N HA -0.126 4.614 4.740 0.000 0.000 0.186 425 N C 1.291 176.765 175.510 -0.060 0.000 1.023 425 N CA 0.998 54.000 53.050 -0.080 0.000 0.852 425 N CB -0.320 38.117 38.487 -0.083 0.000 0.998 425 N HN 0.395 nan 8.380 nan 0.000 0.424 426 M N 0.000 119.562 119.600 -0.063 0.000 2.572 426 M HA 0.000 4.480 4.480 0.000 0.000 0.227 426 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 426 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 426 M HN 0.000 nan 8.290 nan 0.000 0.411