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 3i4w_1_C DATA FIRST_RESID 305 DATA SEQUENCE EDIPREPRRI VIHRGSTGLG FNIVGGEXGE GIFISFILAG GPADLSGELR DATA SEQUENCE KGDQILSVNG VDLRNASHEQ AAIALKNAGQ TVTIIAQYKP EEYSRFEA 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 305 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.583 176.600 -0.028 0.000 1.382 305 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 305 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 306 D N 2.038 122.410 120.400 -0.047 0.000 2.342 306 D HA 0.185 4.817 4.640 -0.013 0.000 0.221 306 D C 0.550 176.817 176.300 -0.055 0.000 1.101 306 D CA -0.209 53.766 54.000 -0.041 0.000 0.837 306 D CB 0.107 40.883 40.800 -0.040 0.000 0.938 306 D HN 0.347 nan 8.370 nan 0.000 0.508 307 I N 3.132 123.653 120.570 -0.081 0.000 2.379 307 I HA 0.190 4.352 4.170 -0.013 0.000 0.290 307 I C -1.828 174.281 176.117 -0.014 0.000 1.063 307 I CA -1.840 59.399 61.300 -0.102 0.000 1.351 307 I CB 0.059 37.894 38.000 -0.275 0.000 1.410 307 I HN -0.089 nan 8.210 nan 0.000 0.505 308 P HA 0.247 nan 4.420 nan 0.000 0.276 308 P C 0.565 177.906 177.300 0.069 0.000 1.261 308 P CA -0.588 62.530 63.100 0.029 0.000 0.800 308 P CB 1.292 33.000 31.700 0.012 0.000 1.066 309 R N -0.025 120.514 120.500 0.065 0.000 2.148 309 R HA -0.011 4.321 4.340 -0.013 0.000 0.223 309 R C 0.613 176.947 176.300 0.058 0.000 1.088 309 R CA 0.900 57.044 56.100 0.073 0.000 0.985 309 R CB 0.197 30.528 30.300 0.051 0.000 0.880 309 R HN 0.537 nan 8.270 nan 0.000 0.451 310 E N 0.528 120.751 120.200 0.038 0.000 2.280 310 E HA 0.233 4.575 4.350 -0.013 0.000 0.261 310 E C -2.429 174.183 176.600 0.021 0.000 1.088 310 E CA -2.394 54.021 56.400 0.025 0.000 0.915 310 E CB 0.678 30.387 29.700 0.015 0.000 1.141 310 E HN 0.085 nan 8.360 nan 0.000 0.433 311 P HA 0.014 nan 4.420 nan 0.000 0.268 311 P C -0.963 176.332 177.300 -0.008 0.000 1.205 311 P CA 0.313 63.412 63.100 -0.002 0.000 0.771 311 P CB 0.448 32.141 31.700 -0.011 0.000 0.858 312 R N 1.819 122.309 120.500 -0.017 0.000 2.854 312 R HA 0.664 4.996 4.340 -0.013 0.000 0.271 312 R C -0.777 175.505 176.300 -0.031 0.000 0.994 312 R CA -1.145 54.941 56.100 -0.023 0.000 0.945 312 R CB 1.960 32.243 30.300 -0.028 0.000 1.194 312 R HN 0.332 nan 8.270 nan 0.000 0.476 313 R N 1.949 122.431 120.500 -0.030 0.000 2.393 313 R HA 0.474 4.806 4.340 -0.013 0.000 0.310 313 R C -1.243 175.036 176.300 -0.035 0.000 0.968 313 R CA -0.584 55.498 56.100 -0.031 0.000 0.867 313 R CB 0.941 31.227 30.300 -0.023 0.000 1.124 313 R HN 0.625 nan 8.270 nan 0.000 0.450 314 I N 4.079 124.625 120.570 -0.041 0.000 2.533 314 I HA 0.280 4.442 4.170 -0.013 0.000 0.290 314 I C -0.822 175.270 176.117 -0.041 0.000 1.056 314 I CA -0.760 60.514 61.300 -0.042 0.000 1.057 314 I CB 2.340 40.305 38.000 -0.058 0.000 1.240 314 I HN 0.256 nan 8.210 nan 0.000 0.423 315 V N 6.593 126.483 119.914 -0.040 0.000 2.417 315 V HA 0.541 4.653 4.120 -0.013 0.000 0.291 315 V C -0.001 176.034 176.094 -0.097 0.000 1.024 315 V CA -0.472 61.783 62.300 -0.076 0.000 0.861 315 V CB 1.542 33.326 31.823 -0.065 0.000 0.985 315 V HN 0.476 nan 8.190 nan 0.000 0.436 316 I N 3.909 124.384 120.570 -0.159 0.000 2.740 316 I HA 0.528 4.690 4.170 -0.013 0.000 0.303 316 I C -0.699 175.207 176.117 -0.351 0.000 1.044 316 I CA -0.777 60.453 61.300 -0.118 0.000 1.064 316 I CB 2.291 40.302 38.000 0.019 0.000 1.249 316 I HN 0.556 nan 8.210 nan 0.000 0.433 317 H N 4.360 123.444 119.070 0.024 0.000 2.481 317 H HA 0.335 4.883 4.556 -0.014 0.000 0.333 317 H C -0.467 174.867 175.328 0.010 0.000 1.066 317 H CA -0.683 55.373 56.048 0.013 0.000 1.209 317 H CB 1.952 31.719 29.762 0.008 0.000 1.445 317 H HN 0.431 nan 8.280 nan 0.000 0.488 318 R N 1.722 122.263 120.500 0.068 0.000 2.537 318 R HA 0.256 4.588 4.340 -0.013 0.000 0.280 318 R C 0.142 176.469 176.300 0.044 0.000 1.058 318 R CA -0.024 56.095 56.100 0.031 0.000 1.057 318 R CB 0.427 30.729 30.300 0.004 0.000 0.973 318 R HN 0.815 nan 8.270 nan 0.000 0.438 319 G N -0.028 108.787 108.800 0.026 0.000 3.209 319 G HA2 0.063 4.015 3.960 -0.013 0.000 0.236 319 G HA3 0.063 4.015 3.960 -0.013 0.000 0.236 319 G C 0.261 175.167 174.900 0.011 0.000 1.329 319 G CA -0.254 44.861 45.100 0.024 0.000 1.015 319 G HN 0.571 nan 8.290 nan 0.000 0.571 320 S N -1.133 114.575 115.700 0.012 0.000 2.399 320 S HA -0.131 4.331 4.470 -0.013 0.000 0.231 320 S C 1.968 176.572 174.600 0.007 0.000 1.022 320 S CA 2.328 60.533 58.200 0.009 0.000 0.983 320 S CB -0.507 62.700 63.200 0.011 0.000 0.803 320 S HN 0.899 nan 8.310 nan 0.000 0.480 321 T N -1.271 113.289 114.554 0.010 0.000 3.223 321 T HA 0.573 4.915 4.350 -0.013 0.000 0.259 321 T C 1.173 175.866 174.700 -0.012 0.000 1.015 321 T CA 0.422 62.529 62.100 0.012 0.000 0.908 321 T CB -0.295 68.593 68.868 0.033 0.000 1.054 321 T HN 0.734 nan 8.240 nan 0.000 0.567 322 G N 2.297 111.081 108.800 -0.026 0.000 2.531 322 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.274 322 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.274 322 G C 0.442 175.295 174.900 -0.077 0.000 1.159 322 G CA 0.024 45.085 45.100 -0.064 0.000 0.969 322 G HN 0.505 nan 8.290 nan 0.000 0.554 323 L N 2.001 123.120 121.223 -0.173 0.000 2.558 323 L HA 0.412 4.744 4.340 -0.013 0.000 0.225 323 L C 2.191 179.018 176.870 -0.072 0.000 1.128 323 L CA 0.932 55.677 54.840 -0.159 0.000 0.868 323 L CB -0.295 41.553 42.059 -0.351 0.000 1.006 323 L HN 2.111 nan 8.230 nan 0.000 0.454 324 G N 1.147 109.895 108.800 -0.088 0.000 2.149 324 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.235 324 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.235 324 G C -0.073 174.914 174.900 0.146 0.000 1.018 324 G CA 0.336 45.460 45.100 0.040 0.000 0.728 324 G HN 0.393 nan 8.290 nan 0.000 0.508 325 F N -1.922 118.061 119.950 0.056 0.000 2.686 325 F HA 0.798 5.317 4.527 -0.012 0.000 0.311 325 F C -0.812 175.081 175.800 0.155 0.000 1.128 325 F CA -1.931 56.117 58.000 0.080 0.000 0.946 325 F CB 0.904 39.913 39.000 0.015 0.000 1.336 325 F HN -0.021 nan 8.300 nan 0.000 0.457 326 N N 1.213 120.213 118.700 0.500 0.000 2.312 326 N HA 0.710 5.442 4.740 -0.013 0.000 0.296 326 N C -1.496 174.272 175.510 0.430 0.000 1.193 326 N CA -0.540 52.728 53.050 0.364 0.000 0.773 326 N CB 3.039 41.714 38.487 0.312 0.000 1.435 326 N HN 0.844 nan 8.380 nan 0.000 0.484 327 I N -1.673 119.105 120.570 0.345 0.000 2.646 327 I HA 0.755 4.917 4.170 -0.013 0.000 0.299 327 I C -0.007 176.362 176.117 0.419 0.000 1.036 327 I CA -0.962 60.535 61.300 0.328 0.000 1.074 327 I CB 1.833 39.948 38.000 0.192 0.000 1.258 327 I HN 0.214 nan 8.210 nan 0.000 0.430 328 V N 1.500 121.656 119.914 0.404 0.000 3.155 328 V HA 1.090 5.202 4.120 -0.013 0.000 0.313 328 V C 0.380 176.704 176.094 0.382 0.000 1.162 328 V CA 0.092 62.629 62.300 0.395 0.000 1.048 328 V CB 0.654 32.650 31.823 0.288 0.000 1.092 328 V HN 1.703 nan 8.190 nan 0.000 0.447 329 G N -0.031 108.934 108.800 0.276 0.000 2.545 329 G HA2 0.393 4.345 3.960 -0.013 0.000 0.216 329 G HA3 0.393 4.345 3.960 -0.013 0.000 0.216 329 G C 0.925 175.919 174.900 0.158 0.000 1.314 329 G CA 0.441 45.644 45.100 0.173 0.000 0.906 329 G HN 2.910 nan 8.290 nan 0.000 0.563 330 G N -0.685 108.155 108.800 0.066 0.000 2.182 330 G HA2 0.311 4.263 3.960 -0.013 0.000 0.248 330 G HA3 0.311 4.263 3.960 -0.013 0.000 0.248 330 G C 0.168 175.078 174.900 0.018 0.000 1.042 330 G CA 1.854 46.977 45.100 0.040 0.000 0.775 330 G HN 2.166 nan 8.290 nan 0.000 0.501 334 E N 1.046 121.011 120.200 -0.393 0.000 2.133 334 E HA 0.583 4.925 4.350 -0.013 0.000 0.274 334 E C 0.943 177.457 176.600 -0.144 0.000 0.930 334 E CA -0.389 55.669 56.400 -0.570 0.000 0.770 334 E CB 1.160 30.204 29.700 -1.093 0.000 1.104 334 E HN 0.140 nan 8.360 nan 0.000 0.403 335 G N 3.686 112.483 108.800 -0.005 0.000 2.516 335 G HA2 0.205 4.157 3.960 -0.013 0.000 0.276 335 G HA3 0.205 4.157 3.960 -0.013 0.000 0.276 335 G C -0.007 174.844 174.900 -0.082 0.000 1.390 335 G CA -0.605 44.438 45.100 -0.095 0.000 1.050 335 G HN 0.534 nan 8.290 nan 0.000 0.519 336 I N 0.671 121.123 120.570 -0.196 0.000 2.337 336 I HA 0.330 4.492 4.170 -0.013 0.000 0.291 336 I C -0.836 175.141 176.117 -0.233 0.000 1.046 336 I CA -0.159 61.079 61.300 -0.102 0.000 1.324 336 I CB 0.051 37.996 38.000 -0.091 0.000 1.409 336 I HN 0.084 nan 8.210 nan 0.000 0.494 337 F N 5.780 125.791 119.950 0.101 0.000 2.522 337 F HA 0.500 5.018 4.527 -0.015 0.000 0.324 337 F C 0.618 176.483 175.800 0.108 0.000 1.077 337 F CA -0.739 57.333 58.000 0.120 0.000 0.944 337 F CB 1.704 40.882 39.000 0.296 0.000 1.175 337 F HN 0.191 nan 8.300 nan 0.000 0.468 338 I N 2.232 122.906 120.570 0.172 0.000 2.452 338 I HA 0.061 4.223 4.170 -0.013 0.000 0.287 338 I C 0.845 177.019 176.117 0.094 0.000 1.079 338 I CA 0.308 61.654 61.300 0.077 0.000 1.387 338 I CB 1.007 38.909 38.000 -0.162 0.000 1.404 338 I HN 0.761 nan 8.210 nan 0.000 0.522 339 S N 6.273 122.115 115.700 0.237 0.000 2.505 339 S HA 0.209 4.671 4.470 -0.013 0.000 0.216 339 S C -0.006 174.779 174.600 0.309 0.000 1.018 339 S CA -0.268 58.107 58.200 0.292 0.000 0.911 339 S CB 0.353 63.791 63.200 0.397 0.000 0.818 339 S HN 0.533 nan 8.310 nan 0.000 0.497 340 F N 0.555 120.585 119.950 0.134 0.000 2.615 340 F HA 0.645 5.176 4.527 0.008 0.000 0.312 340 F C -2.154 173.730 175.800 0.140 0.000 1.119 340 F CA -1.099 56.973 58.000 0.120 0.000 0.979 340 F CB 1.299 40.374 39.000 0.124 0.000 1.266 340 F HN -0.019 nan 8.300 nan 0.000 0.444 341 I N 6.733 126.835 120.570 -0.780 0.000 2.418 341 I HA 0.309 4.471 4.170 -0.013 0.000 0.287 341 I C -1.085 174.468 176.117 -0.940 0.000 1.008 341 I CA -1.074 59.891 61.300 -0.558 0.000 1.104 341 I CB 1.825 39.661 38.000 -0.272 0.000 1.264 341 I HN 0.496 nan 8.210 nan 0.000 0.438 342 L N 6.850 127.738 121.223 -0.560 0.000 2.410 342 L HA 0.407 4.739 4.340 -0.013 0.000 0.273 342 L C 0.628 177.423 176.870 -0.125 0.000 1.144 342 L CA 0.286 54.981 54.840 -0.242 0.000 0.863 342 L CB 0.841 42.956 42.059 0.094 0.000 1.140 342 L HN 0.710 nan 8.230 nan 0.000 0.463 343 A N 4.218 126.998 122.820 -0.066 0.000 2.524 343 A HA 0.457 4.769 4.320 -0.013 0.000 0.250 343 A C 1.364 178.948 177.584 0.001 0.000 1.078 343 A CA 0.442 52.462 52.037 -0.028 0.000 0.761 343 A CB -0.661 18.343 19.000 0.005 0.000 1.012 343 A HN 1.742 nan 8.150 nan 0.000 0.500 344 G N 1.753 110.550 108.800 -0.006 0.000 2.199 344 G HA2 -0.059 3.893 3.960 -0.013 0.000 0.254 344 G HA3 -0.059 3.893 3.960 -0.013 0.000 0.254 344 G C 0.959 175.867 174.900 0.013 0.000 0.982 344 G CA 0.594 45.698 45.100 0.006 0.000 0.632 344 G HN 1.852 nan 8.290 nan 0.000 0.529 345 G N 0.170 108.978 108.800 0.013 0.000 2.563 345 G HA2 0.571 4.523 3.960 -0.013 0.000 0.283 345 G HA3 0.571 4.523 3.960 -0.013 0.000 0.283 345 G C -0.579 174.339 174.900 0.031 0.000 1.309 345 G CA -0.058 45.057 45.100 0.026 0.000 1.022 345 G HN 0.105 nan 8.290 nan 0.000 0.501 346 P HA -0.040 nan 4.420 nan 0.000 0.216 346 P C 2.030 179.370 177.300 0.067 0.000 1.153 346 P CA 2.008 65.144 63.100 0.060 0.000 0.848 346 P CB 0.105 31.847 31.700 0.070 0.000 0.787 347 A N -0.271 122.606 122.820 0.094 0.000 1.969 347 A HA -0.222 4.090 4.320 -0.013 0.000 0.218 347 A C 2.170 179.761 177.584 0.012 0.000 1.169 347 A CA 2.105 54.194 52.037 0.087 0.000 0.635 347 A CB -1.508 17.608 19.000 0.193 0.000 0.810 347 A HN 0.144 nan 8.150 nan 0.000 0.445 348 D N -0.135 120.264 120.400 -0.002 0.000 2.103 348 D HA -0.078 4.554 4.640 -0.013 0.000 0.199 348 D C 1.842 178.130 176.300 -0.020 0.000 0.978 348 D CA 1.048 55.028 54.000 -0.033 0.000 0.829 348 D CB -0.191 40.581 40.800 -0.045 0.000 0.981 348 D HN 0.382 nan 8.370 nan 0.000 0.464 349 L N 0.191 121.412 121.223 -0.002 0.000 2.141 349 L HA -0.105 4.227 4.340 -0.013 0.000 0.209 349 L C 2.546 179.417 176.870 0.002 0.000 1.094 349 L CA 1.158 55.998 54.840 0.001 0.000 0.763 349 L CB -0.708 41.358 42.059 0.012 0.000 0.908 349 L HN 0.139 nan 8.230 nan 0.000 0.437 350 S N 0.261 115.966 115.700 0.009 0.000 2.400 350 S HA -0.168 4.294 4.470 -0.013 0.000 0.232 350 S C 1.763 176.352 174.600 -0.019 0.000 1.025 350 S CA 1.425 59.628 58.200 0.005 0.000 0.993 350 S CB -0.418 62.789 63.200 0.012 0.000 0.808 350 S HN 0.637 nan 8.310 nan 0.000 0.478 351 G N 0.315 109.095 108.800 -0.033 0.000 2.168 351 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.263 351 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.263 351 G C 0.568 175.424 174.900 -0.073 0.000 0.977 351 G CA 0.748 45.818 45.100 -0.051 0.000 0.659 351 G HN 0.633 nan 8.290 nan 0.000 0.533 352 E N -0.996 119.159 120.200 -0.076 0.000 2.413 352 E HA 0.336 4.678 4.350 -0.013 0.000 0.203 352 E C 1.097 177.618 176.600 -0.132 0.000 0.957 352 E CA -0.204 56.139 56.400 -0.095 0.000 0.950 352 E CB 0.471 30.128 29.700 -0.072 0.000 0.957 352 E HN 0.497 nan 8.360 nan 0.000 0.497 353 L N 1.311 122.450 121.223 -0.140 0.000 2.360 353 L HA 0.459 4.791 4.340 -0.013 0.000 0.271 353 L C 0.166 176.926 176.870 -0.184 0.000 1.057 353 L CA -0.529 54.201 54.840 -0.184 0.000 0.803 353 L CB 1.176 43.094 42.059 -0.235 0.000 1.207 353 L HN -0.123 nan 8.230 nan 0.000 0.445 354 R N 0.991 121.382 120.500 -0.182 0.000 2.771 354 R HA 0.327 4.659 4.340 -0.013 0.000 0.274 354 R C -1.044 175.203 176.300 -0.088 0.000 0.987 354 R CA -1.129 54.885 56.100 -0.144 0.000 0.908 354 R CB 2.431 32.599 30.300 -0.221 0.000 1.213 354 R HN 0.436 nan 8.270 nan 0.000 0.468 355 K N 0.473 120.821 120.400 -0.086 0.000 2.489 355 K HA 0.043 4.355 4.320 -0.013 0.000 0.278 355 K C 0.639 177.126 176.600 -0.189 0.000 1.000 355 K CA 1.511 57.702 56.287 -0.160 0.000 1.012 355 K CB 0.263 32.685 32.500 -0.130 0.000 0.903 355 K HN 0.794 nan 8.250 nan 0.000 0.485 356 G N 2.981 111.499 108.800 -0.470 0.000 2.176 356 G HA2 -0.202 3.750 3.960 -0.013 0.000 0.253 356 G HA3 -0.202 3.750 3.960 -0.013 0.000 0.253 356 G C -0.388 174.635 174.900 0.205 0.000 0.979 356 G CA 0.119 45.027 45.100 -0.320 0.000 0.641 356 G HN 0.750 nan 8.290 nan 0.000 0.530 357 D N 0.846 121.363 120.400 0.196 0.000 2.425 357 D HA 0.290 4.922 4.640 -0.013 0.000 0.247 357 D C 0.684 176.993 176.300 0.016 0.000 1.147 357 D CA 0.382 54.471 54.000 0.148 0.000 0.879 357 D CB 0.875 41.674 40.800 -0.002 0.000 1.179 357 D HN 0.525 nan 8.370 nan 0.000 0.456 358 Q N 2.574 122.277 119.800 -0.162 0.000 2.267 358 Q HA 0.300 4.632 4.340 -0.013 0.000 0.255 358 Q C -0.426 175.405 176.000 -0.282 0.000 0.923 358 Q CA -0.538 54.956 55.803 -0.514 0.000 0.925 358 Q CB 0.774 29.119 28.738 -0.655 0.000 1.195 358 Q HN 0.453 nan 8.270 nan 0.000 0.417 359 I N 6.057 126.471 120.570 -0.260 0.000 2.312 359 I HA 0.004 4.166 4.170 -0.013 0.000 0.291 359 I C 0.729 176.764 176.117 -0.136 0.000 1.031 359 I CA -0.108 61.098 61.300 -0.157 0.000 1.293 359 I CB 0.842 38.780 38.000 -0.104 0.000 1.403 359 I HN 0.722 nan 8.210 nan 0.000 0.484 360 L N 3.978 125.140 121.223 -0.102 0.000 2.298 360 L HA 0.161 4.493 4.340 -0.013 0.000 0.209 360 L C 0.925 177.762 176.870 -0.055 0.000 1.084 360 L CA 0.659 55.452 54.840 -0.079 0.000 0.816 360 L CB 0.015 42.036 42.059 -0.063 0.000 0.967 360 L HN 0.600 nan 8.230 nan 0.000 0.460 361 S N -1.133 114.539 115.700 -0.046 0.000 2.550 361 S HA 0.530 4.992 4.470 -0.013 0.000 0.270 361 S C -1.602 172.984 174.600 -0.023 0.000 1.145 361 S CA -0.515 57.666 58.200 -0.031 0.000 0.852 361 S CB 2.316 65.499 63.200 -0.027 0.000 1.119 361 S HN -0.162 nan 8.310 nan 0.000 0.465 362 V N 4.398 124.303 119.914 -0.015 0.000 2.488 362 V HA 0.528 4.640 4.120 -0.013 0.000 0.293 362 V C -0.775 175.313 176.094 -0.011 0.000 1.027 362 V CA -0.357 61.940 62.300 -0.005 0.000 0.862 362 V CB 1.000 32.828 31.823 0.008 0.000 1.008 362 V HN 1.060 nan 8.190 nan 0.000 0.428 363 N N 4.955 123.647 118.700 -0.014 0.000 2.727 363 N HA -0.194 4.538 4.740 -0.013 0.000 0.249 363 N C 1.143 176.644 175.510 -0.013 0.000 1.048 363 N CA 1.961 55.002 53.050 -0.015 0.000 0.714 363 N CB -1.204 37.274 38.487 -0.015 0.000 0.959 363 N HN 1.834 nan 8.380 nan 0.000 0.544 364 G N -3.091 105.701 108.800 -0.014 0.000 2.184 364 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.264 364 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.264 364 G C 0.090 174.982 174.900 -0.013 0.000 0.975 364 G CA 0.373 45.465 45.100 -0.013 0.000 0.642 364 G HN 0.531 nan 8.290 nan 0.000 0.536 365 V N 1.640 121.546 119.914 -0.014 0.000 2.432 365 V HA 0.434 4.546 4.120 -0.013 0.000 0.271 365 V C 0.351 176.434 176.094 -0.018 0.000 1.046 365 V CA -0.487 61.804 62.300 -0.014 0.000 0.945 365 V CB 1.659 33.473 31.823 -0.014 0.000 0.992 365 V HN 0.362 nan 8.190 nan 0.000 0.471 366 D N 4.458 124.848 120.400 -0.018 0.000 2.343 366 D HA 0.217 4.849 4.640 -0.013 0.000 0.255 366 D C 0.406 176.691 176.300 -0.026 0.000 1.187 366 D CA 0.125 54.112 54.000 -0.022 0.000 0.875 366 D CB 1.168 41.957 40.800 -0.018 0.000 1.136 366 D HN 0.455 nan 8.370 nan 0.000 0.469 367 L N 3.889 125.092 121.223 -0.034 0.000 2.906 367 L HA 0.254 4.586 4.340 -0.013 0.000 0.255 367 L C 2.147 178.985 176.870 -0.053 0.000 1.166 367 L CA -0.334 54.481 54.840 -0.042 0.000 0.977 367 L CB 0.201 42.231 42.059 -0.048 0.000 1.313 367 L HN 0.282 nan 8.230 nan 0.000 0.549 368 R N 0.684 121.155 120.500 -0.048 0.000 2.103 368 R HA -0.164 4.168 4.340 -0.013 0.000 0.242 368 R C 1.103 177.378 176.300 -0.042 0.000 1.142 368 R CA 1.467 57.537 56.100 -0.051 0.000 0.960 368 R CB -0.134 30.145 30.300 -0.036 0.000 0.858 368 R HN 0.179 nan 8.270 nan 0.000 0.439 369 N N -0.290 118.393 118.700 -0.029 0.000 2.338 369 N HA 0.174 4.906 4.740 -0.013 0.000 0.251 369 N C -1.413 174.086 175.510 -0.017 0.000 1.199 369 N CA -0.164 52.874 53.050 -0.020 0.000 0.879 369 N CB 0.868 39.348 38.487 -0.012 0.000 1.159 369 N HN 0.151 nan 8.380 nan 0.000 0.514 370 A N 0.010 122.816 122.820 -0.023 0.000 2.316 370 A HA 0.558 4.870 4.320 -0.013 0.000 0.284 370 A C 0.719 178.300 177.584 -0.005 0.000 1.115 370 A CA -0.440 51.587 52.037 -0.016 0.000 0.812 370 A CB 0.261 19.246 19.000 -0.026 0.000 1.064 370 A HN 0.407 nan 8.150 nan 0.000 0.489 371 S N 0.275 115.980 115.700 0.009 0.000 2.608 371 S HA 0.126 4.588 4.470 -0.013 0.000 0.261 371 S C 0.957 175.592 174.600 0.058 0.000 1.314 371 S CA 0.677 58.900 58.200 0.038 0.000 0.992 371 S CB 0.131 63.357 63.200 0.043 0.000 0.935 371 S HN 0.877 nan 8.310 nan 0.000 0.564 372 H N 0.331 119.405 119.070 0.007 0.000 2.352 372 H HA -0.103 4.444 4.556 -0.015 0.000 0.299 372 H C 2.015 177.354 175.328 0.017 0.000 1.097 372 H CA 2.325 58.385 56.048 0.020 0.000 1.311 372 H CB -0.103 29.674 29.762 0.025 0.000 1.377 372 H HN 0.756 nan 8.280 nan 0.000 0.504 373 E N 0.458 120.748 120.200 0.150 0.000 2.106 373 E HA -0.145 4.197 4.350 -0.013 0.000 0.192 373 E C 2.203 178.813 176.600 0.017 0.000 0.984 373 E CA 1.276 57.729 56.400 0.089 0.000 0.806 373 E CB -0.079 29.670 29.700 0.082 0.000 0.750 373 E HN 0.648 nan 8.360 nan 0.000 0.458 374 Q N -0.451 119.354 119.800 0.009 0.000 2.124 374 Q HA -0.107 4.225 4.340 -0.013 0.000 0.202 374 Q C 2.132 178.112 176.000 -0.032 0.000 0.977 374 Q CA 1.556 57.353 55.803 -0.009 0.000 0.850 374 Q CB -0.216 28.518 28.738 -0.006 0.000 0.901 374 Q HN 0.355 nan 8.270 nan 0.000 0.429 375 A N 0.968 123.752 122.820 -0.061 0.000 1.930 375 A HA -0.065 4.247 4.320 -0.013 0.000 0.217 375 A C 2.281 179.808 177.584 -0.095 0.000 1.175 375 A CA 1.426 53.412 52.037 -0.084 0.000 0.627 375 A CB -0.680 18.245 19.000 -0.125 0.000 0.815 375 A HN 0.388 nan 8.150 nan 0.000 0.443 376 A N 0.043 122.786 122.820 -0.129 0.000 1.902 376 A HA -0.067 4.245 4.320 -0.013 0.000 0.217 376 A C 2.101 179.656 177.584 -0.049 0.000 1.181 376 A CA 1.489 53.469 52.037 -0.095 0.000 0.623 376 A CB -0.592 18.369 19.000 -0.064 0.000 0.818 376 A HN 0.490 nan 8.150 nan 0.000 0.443 377 I N -0.205 120.346 120.570 -0.032 0.000 2.179 377 I HA -0.286 3.876 4.170 -0.013 0.000 0.242 377 I C 2.997 179.099 176.117 -0.025 0.000 1.088 377 I CA 1.091 62.379 61.300 -0.021 0.000 1.357 377 I CB -0.384 37.609 38.000 -0.011 0.000 1.051 377 I HN 0.351 nan 8.210 nan 0.000 0.409 378 A N 0.884 123.688 122.820 -0.026 0.000 1.908 378 A HA -0.187 4.125 4.320 -0.013 0.000 0.218 378 A C 2.309 179.879 177.584 -0.024 0.000 1.181 378 A CA 1.599 53.623 52.037 -0.022 0.000 0.627 378 A CB -0.908 18.079 19.000 -0.021 0.000 0.818 378 A HN 0.390 nan 8.150 nan 0.000 0.445 379 L N -0.855 120.349 121.223 -0.031 0.000 2.056 379 L HA -0.167 4.165 4.340 -0.013 0.000 0.207 379 L C 2.624 179.462 176.870 -0.052 0.000 1.078 379 L CA 1.837 56.654 54.840 -0.039 0.000 0.749 379 L CB -0.354 41.669 42.059 -0.061 0.000 0.901 379 L HN 0.481 nan 8.230 nan 0.000 0.433 380 K N 0.149 120.519 120.400 -0.050 0.000 2.097 380 K HA -0.164 4.148 4.320 -0.013 0.000 0.206 380 K C 1.392 177.973 176.600 -0.031 0.000 1.049 380 K CA 1.492 57.753 56.287 -0.043 0.000 0.933 380 K CB 0.082 32.563 32.500 -0.033 0.000 0.717 380 K HN 0.254 nan 8.250 nan 0.000 0.442 381 N N 0.100 118.786 118.700 -0.025 0.000 2.322 381 N HA 0.054 4.786 4.740 -0.013 0.000 0.194 381 N C 0.638 176.138 175.510 -0.017 0.000 1.126 381 N CA 0.510 53.550 53.050 -0.018 0.000 0.845 381 N CB 0.762 39.240 38.487 -0.014 0.000 0.976 381 N HN 0.237 nan 8.380 nan 0.000 0.475 382 A N 0.285 123.093 122.820 -0.020 0.000 2.206 382 A HA 0.427 4.739 4.320 -0.013 0.000 0.211 382 A C 1.209 178.783 177.584 -0.017 0.000 1.158 382 A CA 0.761 52.788 52.037 -0.018 0.000 0.761 382 A CB -0.368 18.621 19.000 -0.018 0.000 0.801 382 A HN 0.337 nan 8.150 nan 0.000 0.473 383 G N -1.493 107.298 108.800 -0.016 0.000 2.685 383 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.387 383 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.387 383 G C 0.170 175.064 174.900 -0.009 0.000 1.324 383 G CA 0.093 45.187 45.100 -0.010 0.000 0.878 383 G HN 0.274 nan 8.290 nan 0.000 0.527 384 Q N -0.830 118.973 119.800 0.005 0.000 2.269 384 Q HA 0.135 4.467 4.340 -0.013 0.000 0.201 384 Q C 0.869 176.876 176.000 0.012 0.000 0.946 384 Q CA 1.513 57.330 55.803 0.023 0.000 0.877 384 Q CB 0.272 29.042 28.738 0.053 0.000 0.963 384 Q HN 0.498 nan 8.270 nan 0.000 0.472 385 T N 1.049 115.589 114.554 -0.023 0.000 2.786 385 T HA 0.463 4.805 4.350 -0.013 0.000 0.283 385 T C -0.894 173.731 174.700 -0.126 0.000 0.992 385 T CA -0.410 61.603 62.100 -0.144 0.000 0.954 385 T CB 1.831 70.650 68.868 -0.081 0.000 0.934 385 T HN -0.205 nan 8.240 nan 0.000 0.440 386 V N 3.727 123.544 119.914 -0.161 0.000 2.444 386 V HA 0.437 4.549 4.120 -0.013 0.000 0.294 386 V C 0.197 176.246 176.094 -0.076 0.000 1.022 386 V CA -0.805 61.447 62.300 -0.080 0.000 0.850 386 V CB 1.971 33.769 31.823 -0.041 0.000 0.992 386 V HN 0.917 nan 8.190 nan 0.000 0.426 387 T N 6.620 121.144 114.554 -0.050 0.000 2.733 387 T HA 0.604 4.946 4.350 -0.013 0.000 0.294 387 T C -0.133 174.552 174.700 -0.024 0.000 0.956 387 T CA 0.015 62.091 62.100 -0.041 0.000 0.987 387 T CB 0.379 69.227 68.868 -0.034 0.000 0.920 387 T HN 0.378 nan 8.240 nan 0.000 0.470 388 I N 4.301 124.856 120.570 -0.025 0.000 2.377 388 I HA 0.377 4.539 4.170 -0.013 0.000 0.293 388 I C -0.270 175.822 176.117 -0.041 0.000 0.987 388 I CA -0.997 60.288 61.300 -0.026 0.000 1.185 388 I CB 1.370 39.354 38.000 -0.027 0.000 1.341 388 I HN 0.337 nan 8.210 nan 0.000 0.455 389 I N 5.724 126.269 120.570 -0.041 0.000 2.312 389 I HA 0.507 4.669 4.170 -0.013 0.000 0.290 389 I C 0.369 176.451 176.117 -0.059 0.000 1.008 389 I CA -0.202 61.072 61.300 -0.044 0.000 1.226 389 I CB 0.905 38.884 38.000 -0.035 0.000 1.371 389 I HN 0.563 nan 8.210 nan 0.000 0.468 390 A N 6.507 129.290 122.820 -0.061 0.000 2.374 390 A HA 0.755 5.067 4.320 -0.013 0.000 0.317 390 A C -0.659 176.905 177.584 -0.033 0.000 1.094 390 A CA -0.602 51.393 52.037 -0.071 0.000 0.765 390 A CB 2.151 21.095 19.000 -0.093 0.000 1.268 390 A HN 0.691 nan 8.150 nan 0.000 0.438 391 Q N 0.728 120.516 119.800 -0.019 0.000 2.304 391 Q HA 0.421 4.753 4.340 -0.013 0.000 0.270 391 Q C -2.098 173.970 176.000 0.114 0.000 1.035 391 Q CA -0.635 55.189 55.803 0.036 0.000 0.781 391 Q CB 1.672 30.414 28.738 0.007 0.000 1.261 391 Q HN 0.740 nan 8.270 nan 0.000 0.444 392 Y N 3.898 124.198 120.300 -0.001 0.000 2.486 392 Y HA 0.229 4.770 4.550 -0.015 0.000 0.348 392 Y C -0.831 175.118 175.900 0.081 0.000 1.000 392 Y CA 0.224 58.340 58.100 0.028 0.000 1.253 392 Y CB 0.557 39.019 38.460 0.003 0.000 1.140 392 Y HN 0.494 nan 8.280 nan 0.000 0.526 393 K N 8.616 128.940 120.400 -0.128 0.000 3.084 393 K HA 0.200 4.512 4.320 -0.013 0.000 0.172 393 K C -2.217 174.302 176.600 -0.135 0.000 1.078 393 K CA -1.435 54.821 56.287 -0.053 0.000 0.875 393 K CB 1.024 33.670 32.500 0.243 0.000 1.064 393 K HN 0.409 nan 8.250 nan 0.000 0.597 394 P HA -0.161 nan 4.420 nan 0.000 0.218 394 P C 0.586 177.828 177.300 -0.096 0.000 1.149 394 P CA 1.213 64.132 63.100 -0.301 0.000 0.817 394 P CB 0.479 31.912 31.700 -0.445 0.000 0.785 395 E N 0.115 120.255 120.200 -0.099 0.000 2.112 395 E HA -0.150 4.192 4.350 -0.013 0.000 0.190 395 E C 2.208 178.765 176.600 -0.072 0.000 0.979 395 E CA 0.629 56.989 56.400 -0.067 0.000 0.814 395 E CB -0.197 29.468 29.700 -0.059 0.000 0.762 395 E HN 0.384 nan 8.360 nan 0.000 0.460 396 E N 0.305 120.487 120.200 -0.030 0.000 2.106 396 E HA -0.222 4.120 4.350 -0.013 0.000 0.192 396 E C 1.909 178.445 176.600 -0.107 0.000 0.984 396 E CA 0.711 57.106 56.400 -0.008 0.000 0.806 396 E CB -0.106 29.703 29.700 0.181 0.000 0.750 396 E HN 0.252 nan 8.360 nan 0.000 0.458 397 Y N 1.112 121.184 120.300 -0.380 0.000 2.128 397 Y HA -0.232 4.309 4.550 -0.016 0.000 0.284 397 Y C 2.383 178.116 175.900 -0.280 0.000 1.154 397 Y CA 2.143 59.856 58.100 -0.646 0.000 1.149 397 Y CB -0.487 37.652 38.460 -0.536 0.000 0.976 397 Y HN -0.005 nan 8.280 nan 0.000 0.505 398 S N 0.288 115.870 115.700 -0.196 0.000 2.399 398 S HA -0.146 4.316 4.470 -0.013 0.000 0.231 398 S C 1.938 176.385 174.600 -0.255 0.000 1.022 398 S CA 1.180 59.253 58.200 -0.212 0.000 0.983 398 S CB -0.266 62.888 63.200 -0.078 0.000 0.803 398 S HN 0.458 nan 8.310 nan 0.000 0.480 399 R N -0.321 120.007 120.500 -0.287 0.000 2.092 399 R HA 0.001 4.333 4.340 -0.013 0.000 0.231 399 R C 1.564 177.597 176.300 -0.445 0.000 1.119 399 R CA 1.245 57.118 56.100 -0.379 0.000 0.970 399 R CB -0.269 29.726 30.300 -0.509 0.000 0.864 399 R HN 0.392 nan 8.270 nan 0.000 0.440 400 F N 0.242 120.032 119.950 -0.268 0.000 2.387 400 F HA 0.032 4.551 4.527 -0.014 0.000 0.294 400 F C 1.936 177.562 175.800 -0.291 0.000 1.093 400 F CA 0.778 58.630 58.000 -0.246 0.000 1.420 400 F CB 0.322 39.177 39.000 -0.241 0.000 1.086 400 F HN -0.131 nan 8.300 nan 0.000 0.531 401 E N -0.347 119.681 120.200 -0.286 0.000 2.562 401 E HA 0.342 4.684 4.350 -0.013 0.000 0.214 401 E C 0.697 177.146 176.600 -0.251 0.000 0.979 401 E CA 0.102 56.286 56.400 -0.360 0.000 1.002 401 E CB 0.369 29.594 29.700 -0.791 0.000 1.048 401 E HN 0.160 nan 8.360 nan 0.000 0.488 402 A N 0.000 122.696 122.820 -0.207 0.000 2.254 402 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 402 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 402 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486