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 1oey_1_B DATA FIRST_RESID 351 DATA SEQUENCE AYTLKVHYKY TVVXKTQPGL PYSQVRDXVS KKLELRLEHT KLSYRPRDSN DATA SEQUENCE ELVPLSEDSX KDAWGQVKNY CLTLWCE 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 351 A HA 0.000 nan 4.320 nan 0.000 0.000 351 A C 0.000 177.560 177.584 -0.040 0.000 0.000 351 A CA 0.000 52.006 52.037 -0.052 0.000 0.000 351 A CB 0.000 18.969 19.000 -0.051 0.000 0.000 352 Y N 1.230 121.506 120.300 -0.040 0.000 2.326 352 Y HA 0.570 5.120 4.550 0.000 0.000 0.333 352 Y C 1.508 177.453 175.900 0.075 0.000 1.240 352 Y CA 0.962 59.102 58.100 0.067 0.000 1.365 352 Y CB 1.298 39.819 38.460 0.102 0.000 1.289 352 Y HN 0.731 nan 8.280 nan 0.000 0.548 353 T N 0.525 115.214 114.554 0.224 0.000 2.907 353 T HA 0.625 4.975 4.350 0.000 0.000 0.292 353 T C -1.362 173.421 174.700 0.138 0.000 1.043 353 T CA -0.933 61.253 62.100 0.142 0.000 1.003 353 T CB 1.763 70.674 68.868 0.071 0.000 1.084 353 T HN 0.385 nan 8.240 nan 0.000 0.483 354 L N 1.618 122.886 121.223 0.075 0.000 2.296 354 L HA 0.685 5.025 4.340 0.000 0.000 0.286 354 L C -0.274 176.553 176.870 -0.072 0.000 1.023 354 L CA -0.533 54.309 54.840 0.003 0.000 0.812 354 L CB 1.436 43.499 42.059 0.007 0.000 1.223 354 L HN 0.860 nan 8.230 nan 0.000 0.421 355 K N 3.817 124.122 120.400 -0.158 0.000 2.358 355 K HA 0.711 5.031 4.320 0.000 0.000 0.260 355 K C -1.809 174.530 176.600 -0.435 0.000 0.956 355 K CA -0.560 55.567 56.287 -0.268 0.000 0.834 355 K CB 1.403 33.726 32.500 -0.294 0.000 1.102 355 K HN 0.425 nan 8.250 nan 0.000 0.431 356 V N 4.911 124.588 119.914 -0.394 0.000 2.444 356 V HA 0.262 4.382 4.120 0.000 0.000 0.294 356 V C -0.733 175.122 176.094 -0.399 0.000 1.022 356 V CA -0.964 61.101 62.300 -0.392 0.000 0.850 356 V CB 1.323 33.022 31.823 -0.206 0.000 0.992 356 V HN 0.783 nan 8.190 nan 0.000 0.426 357 H N 5.043 123.900 119.070 -0.354 0.000 2.820 357 H HA 0.316 4.872 4.556 -0.000 0.000 0.278 357 H C -0.331 174.961 175.328 -0.060 0.000 1.142 357 H CA -0.021 55.869 56.048 -0.264 0.000 1.346 357 H CB 0.780 30.267 29.762 -0.458 0.000 1.438 357 H HN 0.719 nan 8.280 nan 0.000 0.473 358 Y N 2.916 123.144 120.300 -0.120 0.000 2.956 358 Y HA 0.136 4.686 4.550 -0.000 0.000 0.418 358 Y C 1.598 177.434 175.900 -0.106 0.000 1.266 358 Y CA -0.554 57.448 58.100 -0.163 0.000 1.522 358 Y CB 0.420 38.652 38.460 -0.381 0.000 1.524 358 Y HN 0.254 nan 8.280 nan 0.000 0.799 359 K N -0.333 119.552 120.400 -0.858 0.000 2.148 359 K HA -0.061 4.259 4.320 0.000 0.000 0.204 359 K C -0.675 175.863 176.600 -0.102 0.000 1.050 359 K CA 1.334 57.345 56.287 -0.460 0.000 0.942 359 K CB -0.292 31.908 32.500 -0.501 0.000 0.724 359 K HN 0.500 nan 8.250 nan 0.000 0.446 360 Y N -1.346 118.937 120.300 -0.029 0.000 2.587 360 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 360 Y C -0.339 175.636 175.900 0.125 0.000 1.065 360 Y CA -1.385 56.748 58.100 0.056 0.000 1.126 360 Y CB 0.860 39.355 38.460 0.060 0.000 1.279 360 Y HN -0.360 nan 8.280 nan 0.000 0.489 361 T N 2.810 117.521 114.554 0.263 0.000 2.829 361 T HA 0.572 4.922 4.350 0.000 0.000 0.282 361 T C -0.461 174.344 174.700 0.174 0.000 0.990 361 T CA -0.627 61.581 62.100 0.180 0.000 1.028 361 T CB 1.040 70.047 68.868 0.232 0.000 0.951 361 T HN 0.824 nan 8.240 nan 0.000 0.460 362 V N 0.934 120.881 119.914 0.056 0.000 3.001 362 V HA 0.983 5.103 4.120 0.000 0.000 0.314 362 V C -0.648 175.431 176.094 -0.024 0.000 1.099 362 V CA -0.764 61.572 62.300 0.060 0.000 0.989 362 V CB 1.736 33.609 31.823 0.083 0.000 1.040 362 V HN 0.644 nan 8.190 nan 0.000 0.434 366 T N 0.423 115.038 114.554 0.102 0.000 2.816 366 T HA 0.329 4.679 4.350 0.000 0.000 0.299 366 T C -1.569 173.173 174.700 0.070 0.000 1.230 366 T CA -0.531 61.632 62.100 0.105 0.000 1.007 366 T CB 1.972 70.951 68.868 0.185 0.000 1.289 366 T HN 0.590 nan 8.240 nan 0.000 0.508 367 Q N 2.558 122.347 119.800 -0.019 0.000 2.256 367 Q HA 0.477 4.817 4.340 0.000 0.000 0.257 367 Q C -2.368 173.381 176.000 -0.419 0.000 0.936 367 Q CA -2.138 53.556 55.803 -0.181 0.000 0.903 367 Q CB 1.754 30.394 28.738 -0.162 0.000 1.263 367 Q HN 0.449 nan 8.270 nan 0.000 0.440 368 P HA 0.084 nan 4.420 nan 0.000 0.279 368 P C 0.352 176.812 177.300 -1.399 0.000 1.239 368 P CA 0.365 62.611 63.100 -1.425 0.000 0.789 368 P CB 1.117 31.859 31.700 -1.597 0.000 0.933 369 G N 1.465 108.856 108.800 -2.347 0.000 2.194 369 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 369 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 369 G C 0.092 174.616 174.900 -0.626 0.000 0.987 369 G CA -0.287 43.957 45.100 -1.426 0.000 0.635 369 G HN 0.468 nan 8.290 nan 0.000 0.520 370 L N 1.947 122.950 121.223 -0.367 0.000 2.506 370 L HA 0.271 4.612 4.340 0.000 0.000 0.281 370 L C -1.295 175.719 176.870 0.240 0.000 1.228 370 L CA -1.354 53.502 54.840 0.026 0.000 0.850 370 L CB 0.115 42.237 42.059 0.105 0.000 1.110 370 L HN -0.001 nan 8.230 nan 0.000 0.496 371 P HA -0.092 nan 4.420 nan 0.000 0.269 371 P C 0.176 177.598 177.300 0.204 0.000 1.215 371 P CA -0.082 63.123 63.100 0.174 0.000 0.780 371 P CB 0.310 32.072 31.700 0.105 0.000 0.898 372 Y N 2.338 122.692 120.300 0.090 0.000 2.132 372 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 372 Y C 2.570 178.491 175.900 0.035 0.000 1.193 372 Y CA 2.606 60.733 58.100 0.046 0.000 1.157 372 Y CB -0.909 37.569 38.460 0.029 0.000 0.966 372 Y HN 0.356 nan 8.280 nan 0.000 0.511 373 S N -0.345 115.368 115.700 0.022 0.000 2.359 373 S HA -0.292 4.178 4.470 0.000 0.000 0.224 373 S C 1.863 176.395 174.600 -0.114 0.000 1.035 373 S CA 2.009 60.167 58.200 -0.071 0.000 1.018 373 S CB -0.375 62.845 63.200 0.033 0.000 0.876 373 S HN 0.778 nan 8.310 nan 0.000 0.448 374 Q N -0.168 119.605 119.800 -0.044 0.000 2.269 374 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 374 Q C 2.292 178.266 176.000 -0.043 0.000 0.946 374 Q CA 1.026 56.809 55.803 -0.033 0.000 0.877 374 Q CB -0.118 28.622 28.738 0.003 0.000 0.963 374 Q HN 0.469 nan 8.270 nan 0.000 0.472 375 V N 1.079 120.964 119.914 -0.048 0.000 2.270 375 V HA -0.235 3.885 4.120 0.000 0.000 0.245 375 V C 2.266 178.271 176.094 -0.148 0.000 1.043 375 V CA 1.630 63.895 62.300 -0.058 0.000 1.014 375 V CB -0.543 31.251 31.823 -0.049 0.000 0.645 375 V HN 0.288 nan 8.190 nan 0.000 0.447 376 R N -0.209 120.118 120.500 -0.289 0.000 2.133 376 R HA -0.149 4.191 4.340 0.000 0.000 0.247 376 R C 1.164 177.352 176.300 -0.187 0.000 1.151 376 R CA 1.293 57.204 56.100 -0.314 0.000 0.971 376 R CB -0.300 29.685 30.300 -0.525 0.000 0.866 376 R HN 0.560 nan 8.270 nan 0.000 0.447 380 S N 0.205 115.840 115.700 -0.107 0.000 2.370 380 S HA -0.241 4.229 4.470 0.000 0.000 0.226 380 S C 1.894 176.449 174.600 -0.073 0.000 1.033 380 S CA 2.466 60.606 58.200 -0.100 0.000 1.011 380 S CB -0.152 62.995 63.200 -0.089 0.000 0.852 380 S HN 0.507 nan 8.310 nan 0.000 0.457 381 K N 0.222 120.588 120.400 -0.056 0.000 2.103 381 K HA -0.078 4.242 4.320 0.000 0.000 0.204 381 K C 2.212 178.797 176.600 -0.024 0.000 1.052 381 K CA 1.236 57.502 56.287 -0.035 0.000 0.945 381 K CB -0.162 32.321 32.500 -0.028 0.000 0.722 381 K HN 0.164 nan 8.250 nan 0.000 0.443 382 K N 1.027 121.409 120.400 -0.030 0.000 2.062 382 K HA -0.026 4.294 4.320 0.000 0.000 0.205 382 K C 1.754 178.359 176.600 0.009 0.000 1.051 382 K CA 1.176 57.458 56.287 -0.008 0.000 0.941 382 K CB -0.041 32.449 32.500 -0.016 0.000 0.719 382 K HN 0.124 nan 8.250 nan 0.000 0.440 383 L N 0.761 121.956 121.223 -0.046 0.000 2.558 383 L HA 0.134 4.474 4.340 0.000 0.000 0.225 383 L C -0.204 176.646 176.870 -0.034 0.000 1.128 383 L CA 0.210 55.011 54.840 -0.066 0.000 0.868 383 L CB -0.336 41.538 42.059 -0.308 0.000 1.006 383 L HN 0.271 nan 8.230 nan 0.000 0.454 384 E N 0.766 120.951 120.200 -0.026 0.000 2.360 384 E HA -0.215 4.135 4.350 0.000 0.000 0.238 384 E C -0.469 176.120 176.600 -0.019 0.000 1.186 384 E CA 0.216 56.611 56.400 -0.008 0.000 0.719 384 E CB -1.686 28.029 29.700 0.025 0.000 1.236 384 E HN 0.445 nan 8.360 nan 0.000 0.386 385 L N 0.295 121.482 121.223 -0.061 0.000 2.334 385 L HA 0.480 4.820 4.340 0.000 0.000 0.276 385 L C 0.829 177.688 176.870 -0.018 0.000 1.014 385 L CA -0.966 53.850 54.840 -0.041 0.000 0.815 385 L CB 1.423 43.410 42.059 -0.121 0.000 1.268 385 L HN -0.012 nan 8.230 nan 0.000 0.428 386 R N 1.248 121.768 120.500 0.032 0.000 2.679 386 R HA 0.086 4.426 4.340 0.000 0.000 0.268 386 R C 1.191 177.457 176.300 -0.056 0.000 1.044 386 R CA -0.138 55.961 56.100 -0.002 0.000 1.105 386 R CB 0.452 30.765 30.300 0.020 0.000 0.989 386 R HN 0.606 nan 8.270 nan 0.000 0.447 387 L N 2.228 123.405 121.223 -0.077 0.000 2.189 387 L HA -0.268 4.072 4.340 0.000 0.000 0.214 387 L C 1.527 178.327 176.870 -0.117 0.000 1.097 387 L CA 1.505 56.292 54.840 -0.088 0.000 0.764 387 L CB -0.199 41.816 42.059 -0.075 0.000 0.900 387 L HN 0.683 nan 8.230 nan 0.000 0.436 388 E N -1.110 118.960 120.200 -0.217 0.000 2.106 388 E HA -0.159 4.191 4.350 0.000 0.000 0.192 388 E C 1.399 177.788 176.600 -0.351 0.000 0.984 388 E CA 1.001 57.198 56.400 -0.338 0.000 0.806 388 E CB -0.054 29.307 29.700 -0.565 0.000 0.750 388 E HN 0.537 nan 8.360 nan 0.000 0.458 389 H N -0.714 118.361 119.070 0.009 0.000 2.505 389 H HA 0.234 4.790 4.556 -0.000 0.000 0.286 389 H C -0.041 175.284 175.328 -0.006 0.000 1.072 389 H CA 0.182 56.240 56.048 0.018 0.000 1.141 389 H CB 0.140 29.919 29.762 0.027 0.000 1.550 389 H HN -0.070 nan 8.280 nan 0.000 0.547 390 T N 1.886 116.452 114.554 0.020 0.000 3.855 390 T HA 0.056 4.406 4.350 0.000 0.000 0.306 390 T C 0.688 175.405 174.700 0.028 0.000 1.575 390 T CA -0.180 61.909 62.100 -0.018 0.000 1.214 390 T CB -0.071 68.752 68.868 -0.075 0.000 1.262 390 T HN 0.251 nan 8.240 nan 0.000 0.883 391 K N 3.440 123.887 120.400 0.079 0.000 2.267 391 K HA 0.426 4.746 4.320 0.000 0.000 0.282 391 K C -0.563 176.115 176.600 0.131 0.000 1.078 391 K CA -0.428 55.927 56.287 0.113 0.000 0.903 391 K CB 0.206 32.775 32.500 0.116 0.000 1.111 391 K HN 0.370 nan 8.250 nan 0.000 0.475 392 L N 2.195 123.513 121.223 0.157 0.000 2.332 392 L HA 0.563 4.903 4.340 0.000 0.000 0.269 392 L C -0.297 176.697 176.870 0.206 0.000 1.016 392 L CA -0.885 54.059 54.840 0.174 0.000 0.809 392 L CB 2.124 44.270 42.059 0.146 0.000 1.280 392 L HN 0.638 nan 8.230 nan 0.000 0.447 393 S N -1.003 114.847 115.700 0.251 0.000 2.565 393 S HA 0.591 5.061 4.470 0.000 0.000 0.269 393 S C -1.574 173.269 174.600 0.404 0.000 1.153 393 S CA -0.698 57.649 58.200 0.246 0.000 0.835 393 S CB 1.893 65.167 63.200 0.123 0.000 1.122 393 S HN 0.541 nan 8.310 nan 0.000 0.462 394 Y N -0.299 120.099 120.300 0.164 0.000 2.662 394 Y HA 0.827 5.377 4.550 0.000 0.000 0.335 394 Y C -0.546 175.411 175.900 0.095 0.000 1.066 394 Y CA -1.282 56.957 58.100 0.232 0.000 1.116 394 Y CB 1.204 39.729 38.460 0.109 0.000 1.308 394 Y HN 0.574 nan 8.280 nan 0.000 0.502 395 R N 2.710 123.354 120.500 0.240 0.000 2.435 395 R HA 0.448 4.788 4.340 0.000 0.000 0.308 395 R C -3.180 173.219 176.300 0.165 0.000 0.975 395 R CA -2.084 54.012 56.100 -0.007 0.000 0.867 395 R CB 1.716 31.963 30.300 -0.087 0.000 1.171 395 R HN 0.600 nan 8.270 nan 0.000 0.470 396 P HA 0.107 nan 4.420 nan 0.000 0.271 396 P C 0.061 177.416 177.300 0.091 0.000 1.218 396 P CA -0.264 62.930 63.100 0.157 0.000 0.780 396 P CB 0.782 32.552 31.700 0.117 0.000 0.901 397 R N 1.371 121.930 120.500 0.098 0.000 2.241 397 R HA -0.140 4.200 4.340 0.000 0.000 0.224 397 R C 0.442 176.767 176.300 0.042 0.000 1.101 397 R CA 1.429 57.568 56.100 0.066 0.000 0.995 397 R CB -0.381 29.957 30.300 0.064 0.000 0.870 397 R HN 0.462 nan 8.270 nan 0.000 0.463 398 D N -0.427 119.999 120.400 0.043 0.000 2.350 398 D HA -0.072 4.568 4.640 0.000 0.000 0.216 398 D C 0.420 176.722 176.300 0.002 0.000 0.968 398 D CA 1.047 55.061 54.000 0.024 0.000 0.894 398 D CB 0.280 41.098 40.800 0.030 0.000 0.909 398 D HN 0.260 nan 8.370 nan 0.000 0.520 399 S N -1.850 113.844 115.700 -0.009 0.000 2.724 399 S HA 0.293 4.763 4.470 0.000 0.000 0.278 399 S C -0.368 174.202 174.600 -0.050 0.000 1.190 399 S CA -1.018 57.161 58.200 -0.035 0.000 0.860 399 S CB 0.870 64.037 63.200 -0.055 0.000 1.206 399 S HN 0.013 nan 8.310 nan 0.000 0.507 400 N N -0.206 118.451 118.700 -0.073 0.000 2.273 400 N HA 0.200 4.940 4.740 0.000 0.000 0.192 400 N C -0.618 174.799 175.510 -0.155 0.000 1.132 400 N CA -0.240 52.753 53.050 -0.096 0.000 0.887 400 N CB 0.619 39.061 38.487 -0.074 0.000 1.048 400 N HN 0.556 nan 8.380 nan 0.000 0.490 401 E N 1.385 121.491 120.200 -0.156 0.000 2.301 401 E HA 0.254 4.604 4.350 0.000 0.000 0.275 401 E C -0.453 175.993 176.600 -0.257 0.000 1.030 401 E CA -0.406 55.881 56.400 -0.189 0.000 0.852 401 E CB 1.757 31.371 29.700 -0.143 0.000 1.060 401 E HN 0.103 nan 8.360 nan 0.000 0.401 402 L N 2.386 123.426 121.223 -0.305 0.000 2.426 402 L HA 0.200 4.540 4.340 0.000 0.000 0.271 402 L C -0.313 176.378 176.870 -0.298 0.000 1.169 402 L CA -0.437 54.189 54.840 -0.356 0.000 0.836 402 L CB 0.607 42.447 42.059 -0.364 0.000 1.112 402 L HN 0.248 nan 8.230 nan 0.000 0.465 403 V N 3.355 123.028 119.914 -0.401 0.000 2.495 403 V HA 0.342 4.462 4.120 0.000 0.000 0.298 403 V C -2.193 173.762 176.094 -0.232 0.000 1.031 403 V CA -1.958 60.112 62.300 -0.384 0.000 0.871 403 V CB 1.789 33.224 31.823 -0.647 0.000 0.988 403 V HN 0.615 nan 8.190 nan 0.000 0.432 404 P HA 0.105 nan 4.420 nan 0.000 0.266 404 P C -0.520 176.847 177.300 0.111 0.000 1.195 404 P CA -0.024 63.086 63.100 0.016 0.000 0.768 404 P CB 0.514 32.211 31.700 -0.006 0.000 0.838 405 L N 2.985 124.314 121.223 0.177 0.000 2.305 405 L HA 0.425 4.765 4.340 0.000 0.000 0.281 405 L C 0.555 177.371 176.870 -0.090 0.000 1.085 405 L CA 0.480 55.441 54.840 0.201 0.000 0.813 405 L CB 0.796 43.053 42.059 0.331 0.000 1.157 405 L HN 0.643 nan 8.230 nan 0.000 0.436 406 S N 1.327 116.823 115.700 -0.340 0.000 2.672 406 S HA 0.201 4.671 4.470 0.000 0.000 0.271 406 S C 0.498 174.724 174.600 -0.623 0.000 1.171 406 S CA -0.725 56.969 58.200 -0.842 0.000 0.817 406 S CB 1.541 64.507 63.200 -0.391 0.000 1.150 406 S HN 0.690 nan 8.310 nan 0.000 0.478 407 E N 0.692 120.588 120.200 -0.507 0.000 2.048 407 E HA -0.276 4.074 4.350 0.000 0.000 0.202 407 E C 0.878 177.436 176.600 -0.069 0.000 1.021 407 E CA 2.367 58.679 56.400 -0.146 0.000 0.825 407 E CB -0.460 29.201 29.700 -0.066 0.000 0.756 407 E HN 0.710 nan 8.360 nan 0.000 0.454 408 D N -0.109 120.244 120.400 -0.079 0.000 2.263 408 D HA -0.015 4.625 4.640 0.000 0.000 0.208 408 D C 0.589 176.888 176.300 -0.001 0.000 0.971 408 D CA 0.474 54.458 54.000 -0.027 0.000 0.867 408 D CB 0.153 40.938 40.800 -0.026 0.000 0.929 408 D HN -0.061 nan 8.370 nan 0.000 0.492 412 D N 1.194 121.601 120.400 0.011 0.000 2.117 412 D HA -0.021 4.619 4.640 0.000 0.000 0.197 412 D C 1.602 177.789 176.300 -0.188 0.000 0.987 412 D CA 1.821 55.816 54.000 -0.009 0.000 0.829 412 D CB 0.107 40.950 40.800 0.072 0.000 0.961 412 D HN 0.379 nan 8.370 nan 0.000 0.460 413 A N -0.174 122.277 122.820 -0.616 0.000 1.917 413 A HA -0.179 4.141 4.320 0.000 0.000 0.219 413 A C 2.186 179.478 177.584 -0.488 0.000 1.182 413 A CA 1.636 53.019 52.037 -1.089 0.000 0.633 413 A CB -1.517 16.709 19.000 -1.289 0.000 0.819 413 A HN 0.553 nan 8.150 nan 0.000 0.448 414 W N -0.439 120.751 121.300 -0.183 0.000 2.374 414 W HA 0.013 4.673 4.660 -0.000 0.000 0.288 414 W C 2.410 178.921 176.519 -0.014 0.000 1.218 414 W CA 0.648 57.952 57.345 -0.068 0.000 1.245 414 W CB -0.323 29.102 29.460 -0.059 0.000 1.126 414 W HN 0.414 nan 8.180 nan 0.000 0.545 415 G N -0.476 108.436 108.800 0.186 0.000 2.535 415 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 415 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 415 G C 1.254 176.226 174.900 0.121 0.000 1.122 415 G CA 0.523 45.707 45.100 0.140 0.000 0.769 415 G HN 0.146 nan 8.290 nan 0.000 0.549 416 Q N 0.217 120.077 119.800 0.099 0.000 2.204 416 Q HA 0.217 4.557 4.340 0.000 0.000 0.209 416 Q C 0.469 176.540 176.000 0.118 0.000 0.861 416 Q CA -0.300 55.572 55.803 0.114 0.000 0.971 416 Q CB 0.459 29.290 28.738 0.155 0.000 1.095 416 Q HN 0.243 nan 8.270 nan 0.000 0.486 417 V N 2.281 122.285 119.914 0.151 0.000 2.557 417 V HA -0.096 4.024 4.120 0.000 0.000 0.301 417 V C 1.525 177.667 176.094 0.079 0.000 1.026 417 V CA 0.713 63.111 62.300 0.163 0.000 1.137 417 V CB 0.684 32.678 31.823 0.284 0.000 0.917 417 V HN 0.171 nan 8.190 nan 0.000 0.484 418 K N 3.690 124.119 120.400 0.047 0.000 2.025 418 K HA 0.082 4.402 4.320 0.000 0.000 0.211 418 K C 0.901 177.451 176.600 -0.083 0.000 1.029 418 K CA 0.776 57.064 56.287 0.002 0.000 0.948 418 K CB 0.040 32.554 32.500 0.023 0.000 0.768 418 K HN 0.638 nan 8.250 nan 0.000 0.446 419 N N 0.120 118.761 118.700 -0.098 0.000 2.746 419 N HA 0.048 4.788 4.740 0.000 0.000 0.250 419 N C -1.149 174.258 175.510 -0.170 0.000 1.146 419 N CA -0.099 52.816 53.050 -0.225 0.000 0.828 419 N CB 0.183 38.588 38.487 -0.137 0.000 1.158 419 N HN 0.280 nan 8.380 nan 0.000 0.519 420 Y N -0.903 119.294 120.300 -0.172 0.000 3.721 420 Y HA -0.325 4.225 4.550 -0.000 0.000 0.218 420 Y C 0.182 175.992 175.900 -0.149 0.000 1.188 420 Y CA 0.031 57.895 58.100 -0.393 0.000 1.607 420 Y CB -1.560 36.611 38.460 -0.483 0.000 1.496 420 Y HN 0.447 nan 8.280 nan 0.000 0.626 421 C N 1.191 120.551 119.300 0.100 0.000 2.516 421 C HA 0.679 5.139 4.460 0.000 0.000 0.338 421 C C -0.648 174.411 174.990 0.114 0.000 1.132 421 C CA -1.363 57.725 59.018 0.117 0.000 1.310 421 C CB 0.493 28.262 27.740 0.049 0.000 1.898 421 C HN 0.306 nan 8.230 nan 0.000 0.452 422 L N 6.187 127.481 121.223 0.119 0.000 2.275 422 L HA 0.642 4.982 4.340 0.000 0.000 0.288 422 L C 0.242 177.060 176.870 -0.087 0.000 1.046 422 L CA 0.767 55.612 54.840 0.009 0.000 0.805 422 L CB 1.500 43.492 42.059 -0.113 0.000 1.193 422 L HN 0.810 nan 8.230 nan 0.000 0.426 423 T N 6.631 121.129 114.554 -0.094 0.000 2.799 423 T HA 0.642 4.992 4.350 0.000 0.000 0.286 423 T C -0.140 174.417 174.700 -0.239 0.000 0.973 423 T CA -0.266 61.669 62.100 -0.274 0.000 1.035 423 T CB 0.665 69.361 68.868 -0.287 0.000 0.932 423 T HN 0.480 nan 8.240 nan 0.000 0.469 424 L N 1.614 122.596 121.223 -0.401 0.000 2.309 424 L HA 0.663 5.003 4.340 0.000 0.000 0.261 424 L C -0.820 175.872 176.870 -0.297 0.000 1.021 424 L CA -1.160 53.615 54.840 -0.109 0.000 0.823 424 L CB 2.171 44.200 42.059 -0.049 0.000 1.366 424 L HN 0.484 nan 8.230 nan 0.000 0.423 425 W N 0.777 122.109 121.300 0.053 0.000 2.683 425 W HA 0.424 5.084 4.660 0.000 0.000 0.329 425 W C -0.990 175.577 176.519 0.080 0.000 1.037 425 W CA -0.590 56.811 57.345 0.093 0.000 1.232 425 W CB 2.017 31.538 29.460 0.102 0.000 1.390 425 W HN 0.375 nan 8.180 nan 0.000 0.465 426 C N 4.088 123.542 119.300 0.257 0.000 2.329 426 C HA 0.453 4.913 4.460 0.000 0.000 0.329 426 C C 0.505 175.674 174.990 0.299 0.000 1.275 426 C CA 0.031 59.178 59.018 0.216 0.000 1.726 426 C CB 0.219 28.023 27.740 0.107 0.000 2.291 426 C HN 0.696 nan 8.230 nan 0.000 0.514 427 E N 0.000 120.341 120.200 0.235 0.000 0.000 427 E HA 0.000 4.350 4.350 0.000 0.000 0.000 427 E CA 0.000 56.520 56.400 0.201 0.000 0.000 427 E CB 0.000 29.783 29.700 0.138 0.000 0.000 427 E HN 0.000 nan 8.360 nan 0.000 0.000