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_A DATA FIRST_RESID 347 DATA SEQUENCE GSHXAYTLKV HYKYTVVXKT QPGLPYSQVR DXVSKKLELR LEHTKLSYRP DATA SEQUENCE RDSNELVPLS EDSXKDAWGQ VKNYCLTLWC EN 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 347 G HA2 0.000 nan 3.960 nan 0.000 0.244 347 G HA3 0.000 4.013 3.960 0.089 0.000 0.244 347 G C 0.000 174.807 174.900 -0.155 0.000 0.946 347 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 348 S N -0.447 115.193 115.700 -0.100 0.000 2.565 348 S HA 0.449 4.972 4.470 0.089 0.000 0.276 348 S C 0.434 174.997 174.600 -0.062 0.000 1.326 348 S CA -0.541 57.657 58.200 -0.003 0.000 1.045 348 S CB -0.041 63.255 63.200 0.160 0.000 0.918 348 S HN 0.461 nan 8.310 nan 0.000 0.505 352 Y N 0.939 121.260 120.300 0.035 0.000 2.457 352 Y HA 0.732 5.336 4.550 0.089 0.000 0.333 352 Y C 1.188 177.149 175.900 0.102 0.000 1.119 352 Y CA 0.327 58.499 58.100 0.120 0.000 1.143 352 Y CB 2.444 40.988 38.460 0.140 0.000 1.230 352 Y HN 0.817 nan 8.280 nan 0.000 0.469 353 T N -0.079 114.634 114.554 0.265 0.000 2.916 353 T HA 0.599 5.002 4.350 0.089 0.000 0.292 353 T C -1.523 173.277 174.700 0.167 0.000 1.055 353 T CA -0.910 61.291 62.100 0.169 0.000 1.009 353 T CB 1.690 70.610 68.868 0.086 0.000 1.118 353 T HN 0.357 nan 8.240 nan 0.000 0.497 354 L N 1.840 123.119 121.223 0.093 0.000 2.272 354 L HA 0.610 5.003 4.340 0.089 0.000 0.289 354 L C -0.027 176.802 176.870 -0.068 0.000 1.032 354 L CA -0.442 54.402 54.840 0.007 0.000 0.810 354 L CB 1.146 43.204 42.059 -0.002 0.000 1.205 354 L HN 0.873 nan 8.230 nan 0.000 0.422 355 K N 3.871 124.182 120.400 -0.147 0.000 2.213 355 K HA 0.692 5.066 4.320 0.089 0.000 0.270 355 K C -1.677 174.676 176.600 -0.412 0.000 1.002 355 K CA -0.550 55.580 56.287 -0.262 0.000 0.868 355 K CB 1.288 33.615 32.500 -0.289 0.000 1.093 355 K HN 0.409 nan 8.250 nan 0.000 0.454 356 V N 4.927 124.603 119.914 -0.396 0.000 2.444 356 V HA 0.252 4.425 4.120 0.089 0.000 0.294 356 V C -0.770 175.081 176.094 -0.405 0.000 1.022 356 V CA -0.923 61.150 62.300 -0.379 0.000 0.850 356 V CB 1.372 33.077 31.823 -0.195 0.000 0.992 356 V HN 0.801 nan 8.190 nan 0.000 0.426 357 H N 4.937 123.811 119.070 -0.326 0.000 2.741 357 H HA 0.345 4.953 4.556 0.087 0.000 0.282 357 H C -0.495 174.826 175.328 -0.012 0.000 1.122 357 H CA -0.025 55.895 56.048 -0.213 0.000 1.293 357 H CB 1.194 30.721 29.762 -0.391 0.000 1.415 357 H HN 0.721 nan 8.280 nan 0.000 0.472 358 Y N 2.887 123.136 120.300 -0.086 0.000 3.045 358 Y HA 0.144 4.748 4.550 0.090 0.000 0.391 358 Y C 1.635 177.471 175.900 -0.107 0.000 1.234 358 Y CA -0.716 57.289 58.100 -0.157 0.000 1.281 358 Y CB 0.403 38.622 38.460 -0.402 0.000 1.401 358 Y HN 0.262 nan 8.280 nan 0.000 0.837 359 K N -0.260 119.607 120.400 -0.888 0.000 2.097 359 K HA -0.110 4.264 4.320 0.089 0.000 0.206 359 K C -0.486 176.041 176.600 -0.122 0.000 1.049 359 K CA 1.685 57.685 56.287 -0.479 0.000 0.933 359 K CB -0.412 31.753 32.500 -0.559 0.000 0.717 359 K HN 0.509 nan 8.250 nan 0.000 0.442 360 Y N -1.290 118.992 120.300 -0.030 0.000 2.650 360 Y HA 0.494 5.100 4.550 0.093 0.000 0.331 360 Y C -0.190 175.794 175.900 0.140 0.000 1.082 360 Y CA -1.362 56.779 58.100 0.069 0.000 1.171 360 Y CB 0.752 39.254 38.460 0.069 0.000 1.326 360 Y HN -0.372 nan 8.280 nan 0.000 0.513 361 T N 2.391 117.133 114.554 0.313 0.000 2.824 361 T HA 0.603 5.006 4.350 0.089 0.000 0.280 361 T C -0.598 174.213 174.700 0.186 0.000 0.995 361 T CA -0.624 61.588 62.100 0.186 0.000 1.009 361 T CB 1.169 70.162 68.868 0.208 0.000 0.955 361 T HN 0.829 nan 8.240 nan 0.000 0.452 362 V N 0.734 120.685 119.914 0.060 0.000 3.102 362 V HA 0.998 5.171 4.120 0.089 0.000 0.312 362 V C -0.772 175.302 176.094 -0.032 0.000 1.135 362 V CA -0.742 61.596 62.300 0.064 0.000 1.022 362 V CB 1.765 33.654 31.823 0.110 0.000 1.056 362 V HN 0.647 nan 8.190 nan 0.000 0.436 366 T N 0.782 115.409 114.554 0.122 0.000 2.868 366 T HA 0.301 4.704 4.350 0.089 0.000 0.306 366 T C -1.613 173.131 174.700 0.073 0.000 1.224 366 T CA -0.549 61.625 62.100 0.124 0.000 1.012 366 T CB 1.652 70.656 68.868 0.226 0.000 1.221 366 T HN 0.463 nan 8.240 nan 0.000 0.499 367 Q N 3.311 123.100 119.800 -0.018 0.000 2.267 367 Q HA 0.363 4.756 4.340 0.089 0.000 0.255 367 Q C -2.211 173.526 176.000 -0.439 0.000 0.923 367 Q CA -1.886 53.817 55.803 -0.166 0.000 0.925 367 Q CB 0.997 29.642 28.738 -0.155 0.000 1.195 367 Q HN 0.391 nan 8.270 nan 0.000 0.417 368 P HA -0.008 nan 4.420 nan 0.000 0.271 368 P C 0.334 176.853 177.300 -1.302 0.000 1.233 368 P CA 0.623 62.948 63.100 -1.291 0.000 0.764 368 P CB 0.721 31.505 31.700 -1.526 0.000 0.825 369 G N 2.496 109.918 108.800 -2.296 0.000 2.159 369 G HA2 -0.215 3.798 3.960 0.089 0.000 0.227 369 G HA3 -0.215 3.798 3.960 0.089 0.000 0.227 369 G C 0.071 174.497 174.900 -0.790 0.000 0.986 369 G CA -0.500 43.611 45.100 -1.648 0.000 0.651 369 G HN 0.488 nan 8.290 nan 0.000 0.523 370 L N 1.367 122.298 121.223 -0.487 0.000 2.529 370 L HA 0.194 4.587 4.340 0.089 0.000 0.287 370 L C -1.152 175.879 176.870 0.268 0.000 1.241 370 L CA -0.978 53.879 54.840 0.029 0.000 0.857 370 L CB 0.453 42.624 42.059 0.187 0.000 1.113 370 L HN 0.028 nan 8.230 nan 0.000 0.504 371 P HA -0.043 nan 4.420 nan 0.000 0.272 371 P C 0.029 177.450 177.300 0.201 0.000 1.230 371 P CA -0.158 63.051 63.100 0.181 0.000 0.788 371 P CB 0.390 32.152 31.700 0.102 0.000 0.949 372 Y N 1.605 121.954 120.300 0.082 0.000 2.114 372 Y HA -0.289 4.280 4.550 0.031 0.000 0.282 372 Y C 2.323 178.242 175.900 0.032 0.000 1.165 372 Y CA 2.372 60.497 58.100 0.041 0.000 1.148 372 Y CB -0.951 37.523 38.460 0.023 0.000 0.972 372 Y HN 0.241 nan 8.280 nan 0.000 0.504 373 S N -0.098 115.576 115.700 -0.043 0.000 2.365 373 S HA -0.304 4.219 4.470 0.089 0.000 0.225 373 S C 1.806 176.311 174.600 -0.158 0.000 1.039 373 S CA 1.861 59.979 58.200 -0.136 0.000 1.033 373 S CB -0.314 62.884 63.200 -0.003 0.000 0.887 373 S HN 0.540 nan 8.310 nan 0.000 0.447 374 Q N 0.184 119.941 119.800 -0.071 0.000 2.123 374 Q HA 0.090 4.483 4.340 0.089 0.000 0.199 374 Q C 2.222 178.186 176.000 -0.060 0.000 0.966 374 Q CA 0.763 56.537 55.803 -0.048 0.000 0.845 374 Q CB -0.433 28.304 28.738 -0.002 0.000 0.907 374 Q HN 0.358 nan 8.270 nan 0.000 0.439 375 V N 0.333 120.212 119.914 -0.058 0.000 2.307 375 V HA -0.251 3.922 4.120 0.089 0.000 0.245 375 V C 2.308 178.306 176.094 -0.160 0.000 1.045 375 V CA 1.950 64.215 62.300 -0.060 0.000 1.024 375 V CB -0.439 31.370 31.823 -0.023 0.000 0.651 375 V HN 0.302 nan 8.190 nan 0.000 0.449 376 R N 0.129 120.429 120.500 -0.334 0.000 2.091 376 R HA -0.158 4.235 4.340 0.089 0.000 0.238 376 R C 1.258 177.438 176.300 -0.199 0.000 1.136 376 R CA 1.718 57.614 56.100 -0.340 0.000 0.959 376 R CB -0.301 29.643 30.300 -0.594 0.000 0.856 376 R HN 0.666 nan 8.270 nan 0.000 0.437 380 S N 0.499 116.133 115.700 -0.109 0.000 2.370 380 S HA -0.249 4.274 4.470 0.089 0.000 0.226 380 S C 1.832 176.384 174.600 -0.080 0.000 1.033 380 S CA 2.553 60.691 58.200 -0.104 0.000 1.011 380 S CB -0.117 63.028 63.200 -0.092 0.000 0.852 380 S HN 0.624 nan 8.310 nan 0.000 0.457 381 K N 0.444 120.807 120.400 -0.062 0.000 2.025 381 K HA -0.049 4.324 4.320 0.089 0.000 0.207 381 K C 2.361 178.945 176.600 -0.028 0.000 1.049 381 K CA 1.450 57.713 56.287 -0.040 0.000 0.933 381 K CB -0.225 32.255 32.500 -0.033 0.000 0.714 381 K HN 0.179 nan 8.250 nan 0.000 0.438 382 K N 1.381 121.763 120.400 -0.030 0.000 2.063 382 K HA -0.083 4.290 4.320 0.089 0.000 0.208 382 K C 1.505 178.114 176.600 0.015 0.000 1.048 382 K CA 1.349 57.633 56.287 -0.005 0.000 0.928 382 K CB -0.072 32.423 32.500 -0.008 0.000 0.713 382 K HN 0.069 nan 8.250 nan 0.000 0.442 383 L N 0.766 121.963 121.223 -0.043 0.000 2.592 383 L HA 0.140 4.533 4.340 0.089 0.000 0.227 383 L C -0.318 176.538 176.870 -0.023 0.000 1.127 383 L CA 0.071 54.876 54.840 -0.059 0.000 0.884 383 L CB -0.402 41.443 42.059 -0.357 0.000 1.065 383 L HN 0.260 nan 8.230 nan 0.000 0.457 384 E N 0.985 121.177 120.200 -0.013 0.000 2.269 384 E HA -0.213 4.190 4.350 0.089 0.000 0.223 384 E C -0.486 176.107 176.600 -0.013 0.000 1.244 384 E CA 0.235 56.635 56.400 -0.000 0.000 0.713 384 E CB -1.471 28.250 29.700 0.036 0.000 1.178 384 E HN 0.466 nan 8.360 nan 0.000 0.370 385 L N 0.330 121.519 121.223 -0.057 0.000 2.334 385 L HA 0.462 4.855 4.340 0.089 0.000 0.276 385 L C 0.906 177.738 176.870 -0.063 0.000 1.014 385 L CA -0.980 53.828 54.840 -0.053 0.000 0.815 385 L CB 1.412 43.404 42.059 -0.111 0.000 1.268 385 L HN 0.023 nan 8.230 nan 0.000 0.428 386 R N 1.163 121.611 120.500 -0.086 0.000 2.522 386 R HA -0.011 4.382 4.340 0.089 0.000 0.284 386 R C 1.002 177.232 176.300 -0.117 0.000 1.032 386 R CA -0.433 55.570 56.100 -0.162 0.000 1.049 386 R CB 0.523 30.598 30.300 -0.375 0.000 0.956 386 R HN 0.455 nan 8.270 nan 0.000 0.422 387 L N 3.603 124.769 121.223 -0.095 0.000 2.054 387 L HA -0.297 4.096 4.340 0.089 0.000 0.220 387 L C 1.473 178.332 176.870 -0.019 0.000 1.081 387 L CA 2.049 56.852 54.840 -0.062 0.000 0.780 387 L CB -0.275 41.748 42.059 -0.060 0.000 0.893 387 L HN 0.635 nan 8.230 nan 0.000 0.438 388 E N -1.619 118.564 120.200 -0.028 0.000 2.204 388 E HA -0.161 4.242 4.350 0.089 0.000 0.195 388 E C 1.640 178.372 176.600 0.221 0.000 0.990 388 E CA 1.409 57.849 56.400 0.066 0.000 0.821 388 E CB -0.289 29.437 29.700 0.042 0.000 0.750 388 E HN 0.693 nan 8.360 nan 0.000 0.477 389 H N -0.913 118.161 119.070 0.007 0.000 2.524 389 H HA 0.195 4.792 4.556 0.068 0.000 0.280 389 H C -0.207 175.120 175.328 -0.001 0.000 1.018 389 H CA -0.161 55.895 56.048 0.012 0.000 1.165 389 H CB 0.503 30.273 29.762 0.014 0.000 1.411 389 H HN -0.102 nan 8.280 nan 0.000 0.569 390 T N 2.335 116.947 114.554 0.097 0.000 2.929 390 T HA 0.183 4.587 4.350 0.089 0.000 0.331 390 T C 0.084 174.822 174.700 0.064 0.000 1.120 390 T CA -0.557 61.558 62.100 0.025 0.000 0.973 390 T CB 0.495 69.340 68.868 -0.037 0.000 1.036 390 T HN 0.194 nan 8.240 nan 0.000 0.502 391 K N 4.257 124.706 120.400 0.082 0.000 2.389 391 K HA 0.483 4.857 4.320 0.089 0.000 0.261 391 K C -0.670 176.006 176.600 0.126 0.000 1.014 391 K CA -0.517 55.837 56.287 0.111 0.000 0.920 391 K CB 1.593 34.149 32.500 0.094 0.000 1.149 391 K HN 0.406 nan 8.250 nan 0.000 0.444 392 L N 1.216 122.534 121.223 0.158 0.000 2.334 392 L HA 0.511 4.904 4.340 0.089 0.000 0.272 392 L C 0.032 177.022 176.870 0.201 0.000 1.020 392 L CA -0.649 54.297 54.840 0.176 0.000 0.812 392 L CB 1.930 44.090 42.059 0.168 0.000 1.264 392 L HN 0.510 nan 8.230 nan 0.000 0.439 393 S N -0.337 115.511 115.700 0.247 0.000 2.627 393 S HA 0.717 5.240 4.470 0.089 0.000 0.283 393 S C -1.512 173.331 174.600 0.405 0.000 1.127 393 S CA -0.609 57.738 58.200 0.246 0.000 0.863 393 S CB 2.110 65.387 63.200 0.128 0.000 1.121 393 S HN 0.526 nan 8.310 nan 0.000 0.479 394 Y N -0.411 119.991 120.300 0.169 0.000 2.609 394 Y HA 0.733 5.331 4.550 0.080 0.000 0.342 394 Y C -0.671 175.303 175.900 0.122 0.000 1.058 394 Y CA -1.336 56.899 58.100 0.225 0.000 1.055 394 Y CB 1.098 39.614 38.460 0.094 0.000 1.292 394 Y HN 0.604 nan 8.280 nan 0.000 0.476 395 R N 3.210 123.813 120.500 0.172 0.000 2.207 395 R HA 0.493 4.886 4.340 0.089 0.000 0.334 395 R C -2.818 173.502 176.300 0.032 0.000 1.013 395 R CA -1.829 54.245 56.100 -0.043 0.000 0.858 395 R CB 0.806 31.133 30.300 0.045 0.000 1.094 395 R HN 0.529 nan 8.270 nan 0.000 0.457 396 P HA 0.066 nan 4.420 nan 0.000 0.272 396 P C -1.049 176.291 177.300 0.067 0.000 1.240 396 P CA -0.587 62.538 63.100 0.041 0.000 0.791 396 P CB 0.471 32.130 31.700 -0.069 0.000 0.978 397 R N 1.620 122.178 120.500 0.097 0.000 2.549 397 R HA -0.065 4.328 4.340 0.089 0.000 0.336 397 R C -0.149 176.171 176.300 0.034 0.000 0.891 397 R CA 1.077 57.218 56.100 0.067 0.000 1.102 397 R CB -1.878 28.461 30.300 0.065 0.000 0.899 397 R HN 0.450 nan 8.270 nan 0.000 0.407 398 D N 1.031 121.448 120.400 0.028 0.000 2.981 398 D HA -0.185 4.508 4.640 0.089 0.000 0.223 398 D C -0.979 175.316 176.300 -0.008 0.000 1.151 398 D CA 1.535 55.542 54.000 0.012 0.000 0.827 398 D CB -1.132 39.675 40.800 0.011 0.000 1.101 398 D HN 0.434 nan 8.370 nan 0.000 0.426 399 S N -1.001 114.687 115.700 -0.020 0.000 2.593 399 S HA 0.439 4.963 4.470 0.089 0.000 0.297 399 S C 1.085 175.647 174.600 -0.064 0.000 1.112 399 S CA -0.692 57.477 58.200 -0.051 0.000 1.043 399 S CB 1.010 64.161 63.200 -0.081 0.000 1.054 399 S HN 0.103 nan 8.310 nan 0.000 0.516 400 N N 1.528 120.181 118.700 -0.077 0.000 2.424 400 N HA 0.114 4.907 4.740 0.089 0.000 0.178 400 N C -0.265 175.154 175.510 -0.151 0.000 1.060 400 N CA 0.391 53.383 53.050 -0.097 0.000 0.901 400 N CB 0.052 38.492 38.487 -0.079 0.000 0.979 400 N HN 0.500 nan 8.380 nan 0.000 0.451 401 E N 0.372 120.481 120.200 -0.151 0.000 2.266 401 E HA 0.338 4.741 4.350 0.089 0.000 0.277 401 E C -0.164 176.293 176.600 -0.240 0.000 1.018 401 E CA -0.332 55.958 56.400 -0.184 0.000 0.840 401 E CB 1.045 30.659 29.700 -0.144 0.000 1.082 401 E HN 0.049 nan 8.360 nan 0.000 0.395 402 L N 1.925 122.975 121.223 -0.289 0.000 2.456 402 L HA 0.473 4.866 4.340 0.089 0.000 0.257 402 L C -0.154 176.550 176.870 -0.276 0.000 1.162 402 L CA -0.751 53.898 54.840 -0.319 0.000 0.808 402 L CB 0.715 42.572 42.059 -0.337 0.000 1.136 402 L HN 0.214 nan 8.230 nan 0.000 0.466 403 V N 1.312 121.015 119.914 -0.352 0.000 2.789 403 V HA 0.399 4.572 4.120 0.089 0.000 0.311 403 V C -2.297 173.688 176.094 -0.182 0.000 1.073 403 V CA -1.761 60.354 62.300 -0.308 0.000 0.921 403 V CB 2.831 34.384 31.823 -0.449 0.000 1.009 403 V HN 0.573 nan 8.190 nan 0.000 0.426 404 P HA 0.153 nan 4.420 nan 0.000 0.268 404 P C -0.606 176.766 177.300 0.120 0.000 1.205 404 P CA -0.022 63.094 63.100 0.027 0.000 0.771 404 P CB 0.444 32.145 31.700 0.001 0.000 0.858 405 L N 2.897 124.225 121.223 0.174 0.000 2.349 405 L HA 0.386 4.779 4.340 0.089 0.000 0.275 405 L C 0.536 177.292 176.870 -0.190 0.000 1.115 405 L CA 0.592 55.520 54.840 0.146 0.000 0.820 405 L CB 0.653 42.853 42.059 0.235 0.000 1.135 405 L HN 0.648 nan 8.230 nan 0.000 0.445 406 S N 1.414 116.853 115.700 -0.435 0.000 2.672 406 S HA 0.274 4.798 4.470 0.089 0.000 0.271 406 S C 0.387 174.556 174.600 -0.718 0.000 1.171 406 S CA -0.884 56.760 58.200 -0.927 0.000 0.817 406 S CB 1.293 64.248 63.200 -0.408 0.000 1.150 406 S HN 0.663 nan 8.310 nan 0.000 0.478 407 E N 0.544 120.412 120.200 -0.553 0.000 2.097 407 E HA -0.204 4.199 4.350 0.089 0.000 0.196 407 E C 0.677 177.238 176.600 -0.065 0.000 1.000 407 E CA 1.812 58.145 56.400 -0.111 0.000 0.804 407 E CB -0.264 29.430 29.700 -0.010 0.000 0.740 407 E HN 0.576 nan 8.360 nan 0.000 0.454 408 D N 0.349 120.693 120.400 -0.093 0.000 2.162 408 D HA -0.043 4.650 4.640 0.089 0.000 0.203 408 D C 1.211 177.499 176.300 -0.020 0.000 0.967 408 D CA 0.796 54.773 54.000 -0.038 0.000 0.840 408 D CB -0.003 40.777 40.800 -0.034 0.000 0.972 408 D HN 0.107 nan 8.370 nan 0.000 0.482 412 D N 1.747 122.134 120.400 -0.021 0.000 2.117 412 D HA -0.053 4.640 4.640 0.089 0.000 0.197 412 D C 1.725 177.925 176.300 -0.167 0.000 0.987 412 D CA 1.718 55.708 54.000 -0.018 0.000 0.829 412 D CB 0.157 41.003 40.800 0.076 0.000 0.961 412 D HN 0.327 nan 8.370 nan 0.000 0.460 413 A N -0.213 122.240 122.820 -0.611 0.000 1.892 413 A HA -0.184 4.189 4.320 0.089 0.000 0.218 413 A C 2.136 179.493 177.584 -0.379 0.000 1.188 413 A CA 1.566 53.052 52.037 -0.919 0.000 0.631 413 A CB -1.476 16.774 19.000 -1.251 0.000 0.822 413 A HN 0.547 nan 8.150 nan 0.000 0.447 414 W N -0.431 120.768 121.300 -0.167 0.000 2.425 414 W HA 0.038 4.752 4.660 0.091 0.000 0.277 414 W C 2.374 178.875 176.519 -0.030 0.000 1.231 414 W CA 0.562 57.861 57.345 -0.078 0.000 1.248 414 W CB -0.204 29.209 29.460 -0.079 0.000 1.117 414 W HN 0.422 nan 8.180 nan 0.000 0.568 415 G N -0.655 108.250 108.800 0.174 0.000 2.625 415 G HA2 -0.177 3.836 3.960 0.089 0.000 0.214 415 G HA3 -0.177 3.836 3.960 0.089 0.000 0.214 415 G C 1.299 176.268 174.900 0.116 0.000 1.132 415 G CA 0.495 45.673 45.100 0.130 0.000 0.782 415 G HN 0.125 nan 8.290 nan 0.000 0.538 416 Q N 0.114 119.978 119.800 0.107 0.000 2.220 416 Q HA 0.227 4.620 4.340 0.089 0.000 0.205 416 Q C 0.582 176.649 176.000 0.112 0.000 0.865 416 Q CA -0.261 55.611 55.803 0.115 0.000 0.960 416 Q CB 0.696 29.528 28.738 0.156 0.000 1.097 416 Q HN 0.257 nan 8.270 nan 0.000 0.493 417 V N 2.011 122.013 119.914 0.147 0.000 2.694 417 V HA -0.035 4.138 4.120 0.089 0.000 0.306 417 V C 0.406 176.549 176.094 0.082 0.000 1.054 417 V CA 0.629 63.030 62.300 0.169 0.000 1.161 417 V CB 0.563 32.579 31.823 0.322 0.000 0.916 417 V HN 0.117 nan 8.190 nan 0.000 0.490 418 K N 4.804 125.231 120.400 0.045 0.000 2.471 418 K HA 0.312 4.685 4.320 0.089 0.000 0.252 418 K C 0.397 176.955 176.600 -0.071 0.000 0.938 418 K CA -0.575 55.701 56.287 -0.019 0.000 0.796 418 K CB 0.737 33.248 32.500 0.018 0.000 1.161 418 K HN 0.747 nan 8.250 nan 0.000 0.425 419 N N 4.305 122.890 118.700 -0.192 0.000 2.699 419 N HA -0.264 4.529 4.740 0.089 0.000 0.256 419 N C -1.145 174.279 175.510 -0.143 0.000 0.993 419 N CA 1.052 53.961 53.050 -0.236 0.000 0.759 419 N CB -0.564 37.893 38.487 -0.050 0.000 0.906 419 N HN 0.809 nan 8.380 nan 0.000 0.541 420 Y N -4.227 116.003 120.300 -0.117 0.000 4.490 420 Y HA -0.286 4.317 4.550 0.088 0.000 0.233 420 Y C 0.309 176.170 175.900 -0.064 0.000 1.101 420 Y CA 0.824 58.728 58.100 -0.327 0.000 2.010 420 Y CB -2.167 35.997 38.460 -0.493 0.000 1.622 420 Y HN 0.488 nan 8.280 nan 0.000 0.675 421 C N 0.893 120.272 119.300 0.131 0.000 2.481 421 C HA 0.772 5.285 4.460 0.089 0.000 0.324 421 C C -0.591 174.477 174.990 0.131 0.000 1.170 421 C CA -1.346 57.758 59.018 0.143 0.000 1.361 421 C CB 0.550 28.329 27.740 0.064 0.000 1.977 421 C HN 0.314 nan 8.230 nan 0.000 0.459 422 L N 6.042 127.339 121.223 0.123 0.000 2.272 422 L HA 0.612 5.005 4.340 0.089 0.000 0.289 422 L C 0.213 177.023 176.870 -0.101 0.000 1.032 422 L CA 0.695 55.530 54.840 -0.008 0.000 0.810 422 L CB 1.446 43.400 42.059 -0.174 0.000 1.205 422 L HN 0.821 nan 8.230 nan 0.000 0.422 423 T N 6.623 121.109 114.554 -0.114 0.000 2.767 423 T HA 0.599 5.002 4.350 0.089 0.000 0.288 423 T C -0.127 174.395 174.700 -0.297 0.000 0.963 423 T CA -0.259 61.672 62.100 -0.282 0.000 1.019 423 T CB 0.591 69.286 68.868 -0.289 0.000 0.923 423 T HN 0.451 nan 8.240 nan 0.000 0.468 424 L N 2.049 123.031 121.223 -0.401 0.000 2.323 424 L HA 0.634 5.027 4.340 0.089 0.000 0.265 424 L C -0.605 176.069 176.870 -0.327 0.000 1.012 424 L CA -1.133 53.607 54.840 -0.168 0.000 0.820 424 L CB 2.040 44.051 42.059 -0.080 0.000 1.334 424 L HN 0.468 nan 8.230 nan 0.000 0.427 425 W N 0.703 122.056 121.300 0.087 0.000 2.666 425 W HA 0.421 5.129 4.660 0.081 0.000 0.334 425 W C -0.846 175.724 176.519 0.085 0.000 1.051 425 W CA -0.561 56.850 57.345 0.110 0.000 1.224 425 W CB 2.039 31.558 29.460 0.099 0.000 1.405 425 W HN 0.363 nan 8.180 nan 0.000 0.513 426 C N 3.674 123.140 119.300 0.276 0.000 2.301 426 C HA 0.261 4.774 4.460 0.089 0.000 0.323 426 C C 0.490 175.645 174.990 0.274 0.000 1.265 426 C CA -0.316 58.825 59.018 0.205 0.000 1.503 426 C CB -0.135 27.656 27.740 0.084 0.000 2.195 426 C HN 0.657 nan 8.230 nan 0.000 0.477 427 E N 4.996 125.318 120.200 0.203 0.000 2.465 427 E HA 0.125 4.528 4.350 0.089 0.000 0.260 427 E C 0.031 176.756 176.600 0.207 0.000 0.980 427 E CA 1.161 57.661 56.400 0.166 0.000 0.927 427 E CB 0.316 30.080 29.700 0.106 0.000 0.934 427 E HN 0.869 nan 8.360 nan 0.000 0.459 428 N N 0.000 118.778 118.700 0.131 0.000 1.763 428 N HA 0.000 4.793 4.740 0.089 0.000 0.220 428 N CA 0.000 53.087 53.050 0.061 0.000 0.885 428 N CB 0.000 38.574 38.487 0.144 0.000 1.341 428 N HN 0.000 nan 8.380 nan 0.000 0.667