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 1i3o_1_B DATA FIRST_RESID 310 DATA SEQUENCE SGVDDDMACH KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ DATA SEQUENCE YADKLEFMHI LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 310 S HA 0.000 nan 4.470 nan 0.000 0.327 310 S C 0.000 174.602 174.600 0.004 0.000 1.055 310 S CA 0.000 58.202 58.200 0.003 0.000 1.107 310 S CB 0.000 63.202 63.200 0.003 0.000 0.593 311 G N -0.149 108.653 108.800 0.004 0.000 2.509 311 G HA2 0.724 4.684 3.960 -0.000 0.000 0.328 311 G HA3 0.724 4.684 3.960 -0.000 0.000 0.328 311 G C -1.060 173.843 174.900 0.005 0.000 1.194 311 G CA -0.899 44.204 45.100 0.005 0.000 0.967 311 G HN 1.051 nan 8.290 nan 0.000 0.488 312 V N -0.521 119.396 119.914 0.006 0.000 3.113 312 V HA 0.286 4.405 4.120 -0.000 0.000 0.316 312 V C -0.407 175.691 176.094 0.007 0.000 1.125 312 V CA -0.622 61.682 62.300 0.006 0.000 1.026 312 V CB 2.246 34.072 31.823 0.006 0.000 1.080 312 V HN 0.678 nan 8.190 nan 0.000 0.444 313 D N 2.203 122.607 120.400 0.007 0.000 2.941 313 D HA 0.095 4.734 4.640 -0.000 0.000 0.236 313 D C 0.412 176.717 176.300 0.009 0.000 1.147 313 D CA 0.300 54.304 54.000 0.007 0.000 0.975 313 D CB -0.154 40.650 40.800 0.006 0.000 1.162 313 D HN 0.673 nan 8.370 nan 0.000 0.444 314 D N -2.182 118.224 120.400 0.010 0.000 2.469 314 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 314 D C 0.938 177.247 176.300 0.016 0.000 1.135 314 D CA -0.193 53.814 54.000 0.012 0.000 0.834 314 D CB 0.219 41.026 40.800 0.011 0.000 1.009 314 D HN -0.106 nan 8.370 nan 0.000 0.507 315 D N 1.393 121.802 120.400 0.016 0.000 2.177 315 D HA -0.189 4.450 4.640 -0.000 0.000 0.189 315 D C 1.920 178.237 176.300 0.027 0.000 1.002 315 D CA 1.292 55.305 54.000 0.021 0.000 0.845 315 D CB -0.121 40.691 40.800 0.020 0.000 0.960 315 D HN 0.170 nan 8.370 nan 0.000 0.447 316 M N 0.174 119.788 119.600 0.023 0.000 2.617 316 M HA -0.102 4.377 4.480 -0.000 0.000 0.258 316 M C 1.606 177.920 176.300 0.024 0.000 1.067 316 M CA 0.540 55.853 55.300 0.022 0.000 1.057 316 M CB -0.929 31.679 32.600 0.013 0.000 1.397 316 M HN -0.050 nan 8.290 nan 0.000 0.499 317 A N -1.324 121.511 122.820 0.025 0.000 2.423 317 A HA 0.208 4.528 4.320 -0.000 0.000 0.246 317 A C 0.508 178.114 177.584 0.036 0.000 1.278 317 A CA -0.214 51.838 52.037 0.025 0.000 0.903 317 A CB -0.013 18.998 19.000 0.018 0.000 0.997 317 A HN 0.522 nan 8.150 nan 0.000 0.510 318 C N -0.430 118.900 119.300 0.051 0.000 2.642 318 C HA 0.647 5.107 4.460 -0.000 0.000 0.344 318 C C -1.051 174.006 174.990 0.112 0.000 1.110 318 C CA -0.670 58.386 59.018 0.063 0.000 1.298 318 C CB 0.605 28.367 27.740 0.036 0.000 1.827 318 C HN 0.583 nan 8.230 nan 0.000 0.467 319 H N 3.866 122.939 119.070 0.005 0.000 2.457 319 H HA 0.723 5.279 4.556 -0.000 0.000 0.335 319 H C -0.532 174.800 175.328 0.007 0.000 1.115 319 H CA 0.192 56.243 56.048 0.006 0.000 1.219 319 H CB 0.988 30.753 29.762 0.004 0.000 1.471 319 H HN 0.759 nan 8.280 nan 0.000 0.491 320 K N 4.402 124.481 120.400 -0.535 0.000 2.444 320 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 320 K C -0.845 175.465 176.600 -0.484 0.000 0.993 320 K CA -1.083 54.940 56.287 -0.440 0.000 0.847 320 K CB 2.502 34.908 32.500 -0.156 0.000 1.340 320 K HN 0.676 nan 8.250 nan 0.000 0.446 321 I N -1.768 118.646 120.570 -0.260 0.000 2.785 321 I HA 0.539 4.708 4.170 -0.000 0.000 0.302 321 I C -2.601 173.489 176.117 -0.045 0.000 1.069 321 I CA -2.691 58.535 61.300 -0.123 0.000 1.045 321 I CB 1.599 39.549 38.000 -0.083 0.000 1.236 321 I HN 0.296 nan 8.210 nan 0.000 0.429 322 P HA 0.037 nan 4.420 nan 0.000 0.265 322 P C 1.019 178.350 177.300 0.052 0.000 1.193 322 P CA -0.453 62.664 63.100 0.028 0.000 0.765 322 P CB 0.941 32.668 31.700 0.046 0.000 0.823 323 V N 0.241 120.187 119.914 0.053 0.000 3.078 323 V HA -0.110 4.009 4.120 -0.000 0.000 0.265 323 V C 1.455 177.645 176.094 0.160 0.000 1.122 323 V CA 1.560 63.912 62.300 0.086 0.000 1.141 323 V CB -0.882 30.976 31.823 0.059 0.000 0.735 323 V HN 0.409 nan 8.190 nan 0.000 0.498 324 E N 0.592 120.870 120.200 0.129 0.000 2.474 324 E HA 0.463 4.812 4.350 -0.000 0.000 0.195 324 E C 1.088 177.861 176.600 0.288 0.000 1.039 324 E CA 0.511 56.993 56.400 0.136 0.000 0.881 324 E CB 0.245 29.963 29.700 0.030 0.000 0.970 324 E HN 0.837 nan 8.360 nan 0.000 0.486 325 A N 0.594 123.553 122.820 0.231 0.000 2.346 325 A HA 0.273 4.593 4.320 -0.000 0.000 0.252 325 A C 0.010 177.714 177.584 0.201 0.000 1.089 325 A CA 0.283 52.435 52.037 0.192 0.000 0.797 325 A CB 0.179 19.237 19.000 0.098 0.000 1.047 325 A HN 0.313 nan 8.150 nan 0.000 0.494 326 D N -1.932 118.530 120.400 0.102 0.000 2.981 326 D HA -0.146 4.493 4.640 -0.000 0.000 0.223 326 D C -0.835 175.380 176.300 -0.142 0.000 1.151 326 D CA 1.391 55.372 54.000 -0.033 0.000 0.827 326 D CB -1.615 39.118 40.800 -0.112 0.000 1.101 326 D HN 0.369 nan 8.370 nan 0.000 0.426 327 F N -0.089 119.835 119.950 -0.043 0.000 2.492 327 F HA 0.617 5.144 4.527 -0.000 0.000 0.327 327 F C 0.265 175.963 175.800 -0.171 0.000 1.079 327 F CA -1.017 56.889 58.000 -0.156 0.000 0.967 327 F CB 1.615 40.531 39.000 -0.140 0.000 1.169 327 F HN -0.135 nan 8.300 nan 0.000 0.472 328 L N 4.214 125.353 121.223 -0.140 0.000 2.439 328 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 328 L C -2.035 174.713 176.870 -0.204 0.000 0.972 328 L CA -0.702 54.110 54.840 -0.046 0.000 0.836 328 L CB 0.972 43.079 42.059 0.080 0.000 1.255 328 L HN 0.417 nan 8.230 nan 0.000 0.404 329 Y N 4.256 124.605 120.300 0.082 0.000 2.356 329 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 329 Y C 0.487 176.332 175.900 -0.092 0.000 0.958 329 Y CA -0.758 57.290 58.100 -0.087 0.000 1.196 329 Y CB 1.703 40.046 38.460 -0.194 0.000 1.137 329 Y HN 0.727 nan 8.280 nan 0.000 0.485 330 A N 4.698 127.543 122.820 0.043 0.000 2.478 330 A HA 0.489 4.808 4.320 -0.000 0.000 0.327 330 A C -1.155 176.452 177.584 0.037 0.000 1.431 330 A CA -0.472 51.647 52.037 0.136 0.000 1.014 330 A CB -0.638 18.517 19.000 0.258 0.000 1.143 330 A HN 0.734 nan 8.150 nan 0.000 0.532 331 Y N 1.302 121.596 120.300 -0.011 0.000 2.301 331 Y HA 0.204 4.754 4.550 -0.000 0.000 0.325 331 Y C 1.885 177.365 175.900 -0.699 0.000 1.203 331 Y CA 0.685 58.652 58.100 -0.222 0.000 1.255 331 Y CB 1.481 39.862 38.460 -0.130 0.000 1.232 331 Y HN 0.782 nan 8.280 nan 0.000 0.501 332 S N -0.394 114.827 115.700 -0.798 0.000 2.436 332 S HA -0.001 4.468 4.470 -0.000 0.000 0.228 332 S C 0.671 174.980 174.600 -0.485 0.000 1.014 332 S CA 0.805 58.231 58.200 -1.289 0.000 0.950 332 S CB 0.024 62.742 63.200 -0.804 0.000 0.784 332 S HN 0.659 nan 8.310 nan 0.000 0.504 333 T N 0.426 114.833 114.554 -0.245 0.000 2.883 333 T HA 0.667 5.017 4.350 -0.000 0.000 0.301 333 T C -0.638 174.003 174.700 -0.098 0.000 1.158 333 T CA -0.267 61.760 62.100 -0.123 0.000 1.007 333 T CB 1.480 70.307 68.868 -0.067 0.000 1.186 333 T HN 0.505 nan 8.240 nan 0.000 0.499 334 A N 3.507 126.273 122.820 -0.089 0.000 2.448 334 A HA 0.574 4.894 4.320 -0.000 0.000 0.239 334 A C -2.360 175.237 177.584 0.021 0.000 1.080 334 A CA -0.828 51.167 52.037 -0.070 0.000 0.779 334 A CB -0.730 18.184 19.000 -0.142 0.000 1.026 334 A HN 0.658 nan 8.150 nan 0.000 0.499 335 P HA 0.219 nan 4.420 nan 0.000 0.266 335 P C 1.106 178.438 177.300 0.052 0.000 1.193 335 P CA 1.798 64.853 63.100 -0.075 0.000 0.770 335 P CB 0.468 32.101 31.700 -0.111 0.000 0.836 336 G N 0.175 108.951 108.800 -0.040 0.000 2.257 336 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 336 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 336 G C -0.086 174.713 174.900 -0.169 0.000 0.984 336 G CA -0.011 45.025 45.100 -0.106 0.000 0.626 336 G HN 0.453 nan 8.290 nan 0.000 0.540 337 Y N -0.864 119.406 120.300 -0.050 0.000 2.374 337 Y HA 0.643 5.193 4.550 -0.000 0.000 0.322 337 Y C 0.710 176.605 175.900 -0.008 0.000 1.275 337 Y CA -1.049 57.045 58.100 -0.010 0.000 1.307 337 Y CB 0.556 39.020 38.460 0.007 0.000 1.282 337 Y HN 0.200 nan 8.280 nan 0.000 0.509 338 Y N 0.378 120.690 120.300 0.020 0.000 2.281 338 Y HA 0.374 4.924 4.550 -0.000 0.000 0.337 338 Y C -0.001 175.798 175.900 -0.169 0.000 1.304 338 Y CA -0.334 57.670 58.100 -0.160 0.000 1.465 338 Y CB 0.997 39.269 38.460 -0.313 0.000 1.350 338 Y HN 0.448 nan 8.280 nan 0.000 0.575 339 S N 3.269 118.435 115.700 -0.891 0.000 2.647 339 S HA 0.396 4.866 4.470 -0.000 0.000 0.300 339 S C -1.691 172.396 174.600 -0.855 0.000 1.129 339 S CA -0.625 57.213 58.200 -0.603 0.000 1.029 339 S CB 0.099 63.053 63.200 -0.411 0.000 1.007 339 S HN 0.589 nan 8.310 nan 0.000 0.484 340 W N 3.658 124.569 121.300 -0.648 0.000 2.251 340 W HA 0.590 5.250 4.660 -0.001 0.000 0.329 340 W C 0.924 177.065 176.519 -0.630 0.000 1.234 340 W CA -0.591 56.297 57.345 -0.761 0.000 1.228 340 W CB 0.630 29.194 29.460 -1.493 0.000 1.135 340 W HN 0.402 nan 8.180 nan 0.000 0.576 341 R N 1.962 122.398 120.500 -0.106 0.000 2.750 341 R HA 0.311 4.651 4.340 -0.000 0.000 0.281 341 R C -0.544 175.858 176.300 0.170 0.000 0.972 341 R CA -1.192 54.916 56.100 0.012 0.000 0.912 341 R CB 1.514 31.817 30.300 0.004 0.000 1.187 341 R HN 0.406 nan 8.270 nan 0.000 0.464 342 N N 0.640 119.491 118.700 0.251 0.000 2.514 342 N HA -0.035 4.705 4.740 -0.000 0.000 0.277 342 N C 0.992 176.626 175.510 0.205 0.000 1.126 342 N CA 0.164 53.395 53.050 0.302 0.000 0.978 342 N CB 1.802 40.484 38.487 0.325 0.000 1.106 342 N HN 0.589 nan 8.380 nan 0.000 0.461 343 S N 2.359 118.177 115.700 0.197 0.000 2.461 343 S HA -0.270 4.200 4.470 -0.000 0.000 0.266 343 S C 1.145 175.815 174.600 0.115 0.000 1.138 343 S CA 2.106 60.394 58.200 0.146 0.000 1.146 343 S CB 0.085 63.364 63.200 0.133 0.000 1.042 343 S HN 0.767 nan 8.310 nan 0.000 0.448 344 K N -1.083 119.387 120.400 0.116 0.000 2.618 344 K HA 0.136 4.456 4.320 -0.000 0.000 0.205 344 K C -0.494 176.165 176.600 0.097 0.000 1.445 344 K CA 0.365 56.708 56.287 0.093 0.000 1.034 344 K CB 0.484 33.029 32.500 0.074 0.000 1.209 344 K HN 0.189 nan 8.250 nan 0.000 0.627 345 D N 1.030 121.505 120.400 0.125 0.000 2.722 345 D HA 0.220 4.860 4.640 -0.000 0.000 0.239 345 D C 0.393 176.782 176.300 0.148 0.000 1.249 345 D CA 0.894 54.969 54.000 0.126 0.000 0.830 345 D CB 0.324 41.206 40.800 0.136 0.000 1.025 345 D HN 0.480 nan 8.370 nan 0.000 0.486 346 G N 0.062 108.941 108.800 0.131 0.000 2.681 346 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.220 346 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.220 346 G C -0.222 174.781 174.900 0.171 0.000 1.353 346 G CA -0.230 44.948 45.100 0.130 0.000 0.872 346 G HN 0.795 nan 8.290 nan 0.000 0.557 347 S N -1.079 114.718 115.700 0.163 0.000 2.578 347 S HA 0.604 5.073 4.470 -0.000 0.000 0.301 347 S C 0.863 175.619 174.600 0.261 0.000 1.091 347 S CA 0.239 58.549 58.200 0.183 0.000 1.032 347 S CB 1.700 64.970 63.200 0.116 0.000 1.064 347 S HN 0.909 nan 8.310 nan 0.000 0.508 348 W N 1.140 122.404 121.300 -0.060 0.000 2.302 348 W HA -0.122 4.538 4.660 -0.000 0.000 0.320 348 W C 1.982 178.295 176.519 -0.344 0.000 1.241 348 W CA 0.617 57.676 57.345 -0.478 0.000 1.264 348 W CB -1.440 27.620 29.460 -0.667 0.000 1.154 348 W HN 0.865 nan 8.180 nan 0.000 0.483 349 F N 0.779 120.726 119.950 -0.005 0.000 2.031 349 F HA -0.234 4.293 4.527 -0.000 0.000 0.295 349 F C 2.233 178.044 175.800 0.018 0.000 1.133 349 F CA 1.720 59.715 58.000 -0.008 0.000 1.188 349 F CB -0.971 38.039 39.000 0.017 0.000 0.974 349 F HN -0.319 nan 8.300 nan 0.000 0.473 350 I N 0.712 121.285 120.570 0.005 0.000 2.194 350 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 350 I C 2.462 178.527 176.117 -0.087 0.000 1.093 350 I CA 1.751 62.982 61.300 -0.114 0.000 1.355 350 I CB -1.690 36.331 38.000 0.035 0.000 1.046 350 I HN 0.420 nan 8.210 nan 0.000 0.413 351 Q N 0.703 120.511 119.800 0.013 0.000 2.061 351 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 351 Q C 2.332 178.354 176.000 0.038 0.000 0.984 351 Q CA 2.644 58.486 55.803 0.064 0.000 0.846 351 Q CB 0.105 28.946 28.738 0.172 0.000 0.902 351 Q HN 0.433 nan 8.270 nan 0.000 0.421 352 S N 0.551 116.251 115.700 0.001 0.000 2.387 352 S HA -0.109 4.360 4.470 -0.000 0.000 0.226 352 S C 1.724 176.281 174.600 -0.071 0.000 1.026 352 S CA 0.827 59.035 58.200 0.013 0.000 0.972 352 S CB -0.320 62.896 63.200 0.026 0.000 0.814 352 S HN 0.366 nan 8.310 nan 0.000 0.477 353 L N 1.981 123.060 121.223 -0.241 0.000 1.971 353 L HA -0.155 4.184 4.340 -0.000 0.000 0.215 353 L C 2.337 179.148 176.870 -0.099 0.000 1.072 353 L CA 1.795 56.476 54.840 -0.265 0.000 0.758 353 L CB -1.224 40.542 42.059 -0.488 0.000 0.889 353 L HN 0.333 nan 8.230 nan 0.000 0.433 354 C N -0.382 118.867 119.300 -0.086 0.000 2.398 354 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 354 C C 2.976 177.962 174.990 -0.007 0.000 1.222 354 C CA 0.763 59.756 59.018 -0.041 0.000 1.746 354 C CB -1.780 25.942 27.740 -0.031 0.000 2.039 354 C HN 0.768 nan 8.230 nan 0.000 0.470 355 A N 0.506 123.332 122.820 0.011 0.000 1.869 355 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 355 A C 2.126 179.749 177.584 0.065 0.000 1.203 355 A CA 2.417 54.475 52.037 0.034 0.000 0.638 355 A CB -0.583 18.450 19.000 0.056 0.000 0.831 355 A HN 0.505 nan 8.150 nan 0.000 0.450 356 M N -0.606 119.060 119.600 0.109 0.000 2.159 356 M HA -0.005 4.474 4.480 -0.000 0.000 0.263 356 M C 2.158 178.603 176.300 0.242 0.000 1.063 356 M CA 1.051 56.495 55.300 0.241 0.000 1.110 356 M CB -1.536 31.183 32.600 0.198 0.000 1.374 356 M HN 0.390 nan 8.290 nan 0.000 0.411 357 L N -0.335 120.962 121.223 0.124 0.000 2.083 357 L HA -0.215 4.124 4.340 -0.000 0.000 0.209 357 L C 2.713 179.613 176.870 0.049 0.000 1.083 357 L CA 1.154 56.049 54.840 0.091 0.000 0.752 357 L CB -0.602 41.452 42.059 -0.009 0.000 0.899 357 L HN 0.339 nan 8.230 nan 0.000 0.433 358 K N 0.138 120.546 120.400 0.013 0.000 2.026 358 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 358 K C 2.022 178.590 176.600 -0.053 0.000 1.048 358 K CA 1.612 57.886 56.287 -0.023 0.000 0.929 358 K CB 0.006 32.488 32.500 -0.030 0.000 0.713 358 K HN 0.429 nan 8.250 nan 0.000 0.439 359 Q N -1.155 118.579 119.800 -0.109 0.000 2.083 359 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 359 Q C 1.433 177.197 176.000 -0.394 0.000 0.969 359 Q CA 1.550 57.144 55.803 -0.349 0.000 0.838 359 Q CB 0.046 28.374 28.738 -0.683 0.000 0.900 359 Q HN 0.448 nan 8.270 nan 0.000 0.436 360 Y N -1.121 119.230 120.300 0.086 0.000 2.444 360 Y HA 0.357 4.907 4.550 -0.001 0.000 0.249 360 Y C 2.005 178.029 175.900 0.207 0.000 1.134 360 Y CA 0.022 58.203 58.100 0.135 0.000 1.261 360 Y CB -0.008 38.539 38.460 0.147 0.000 1.143 360 Y HN 0.054 nan 8.280 nan 0.000 0.523 361 A N 1.204 124.208 122.820 0.306 0.000 1.971 361 A HA -0.318 4.002 4.320 -0.000 0.000 0.222 361 A C 1.493 179.349 177.584 0.452 0.000 1.182 361 A CA 2.498 54.737 52.037 0.336 0.000 0.649 361 A CB -0.873 18.201 19.000 0.123 0.000 0.818 361 A HN 0.602 nan 8.150 nan 0.000 0.458 362 D N -1.656 118.938 120.400 0.324 0.000 2.325 362 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 362 D C 0.788 177.124 176.300 0.060 0.000 1.096 362 D CA 0.689 54.853 54.000 0.275 0.000 0.844 362 D CB -0.066 40.778 40.800 0.074 0.000 0.925 362 D HN 0.695 nan 8.370 nan 0.000 0.513 363 K N -0.399 120.187 120.400 0.311 0.000 2.614 363 K HA 0.267 4.587 4.320 -0.000 0.000 0.190 363 K C -0.571 176.307 176.600 0.463 0.000 1.255 363 K CA -0.450 55.969 56.287 0.221 0.000 1.099 363 K CB 0.298 32.862 32.500 0.107 0.000 1.023 363 K HN 0.057 nan 8.250 nan 0.000 0.576 364 L N 1.073 122.649 121.223 0.589 0.000 2.465 364 L HA 0.396 4.736 4.340 -0.000 0.000 0.257 364 L C -0.699 176.361 176.870 0.317 0.000 0.988 364 L CA -0.990 54.118 54.840 0.446 0.000 0.827 364 L CB 2.438 44.680 42.059 0.306 0.000 1.397 364 L HN 0.103 nan 8.230 nan 0.000 0.410 365 E N 0.647 120.874 120.200 0.046 0.000 2.383 365 E HA 0.002 4.352 4.350 -0.000 0.000 0.264 365 E C 0.364 176.868 176.600 -0.159 0.000 1.050 365 E CA -0.037 56.068 56.400 -0.491 0.000 0.896 365 E CB 0.905 30.172 29.700 -0.721 0.000 0.982 365 E HN 0.433 nan 8.360 nan 0.000 0.424 366 F N 3.861 123.597 119.950 -0.356 0.000 2.091 366 F HA -0.290 4.237 4.527 -0.001 0.000 0.299 366 F C 2.015 177.770 175.800 -0.074 0.000 1.103 366 F CA 1.549 59.469 58.000 -0.133 0.000 1.228 366 F CB -0.172 38.719 39.000 -0.181 0.000 0.984 366 F HN 0.484 nan 8.300 nan 0.000 0.477 367 M N -0.512 118.979 119.600 -0.182 0.000 2.106 367 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 367 M C 2.315 178.590 176.300 -0.043 0.000 1.068 367 M CA 1.897 57.091 55.300 -0.176 0.000 1.100 367 M CB -1.887 30.632 32.600 -0.135 0.000 1.351 367 M HN 0.367 nan 8.290 nan 0.000 0.404 368 H N -0.723 118.287 119.070 -0.100 0.000 2.389 368 H HA -0.002 4.554 4.556 -0.001 0.000 0.299 368 H C 2.226 177.479 175.328 -0.126 0.000 1.081 368 H CA 0.863 56.855 56.048 -0.093 0.000 1.345 368 H CB 0.133 29.860 29.762 -0.060 0.000 1.393 368 H HN 0.311 nan 8.280 nan 0.000 0.520 369 I N 0.822 121.411 120.570 0.032 0.000 2.142 369 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 369 I C 2.045 178.121 176.117 -0.069 0.000 1.078 369 I CA 1.150 62.452 61.300 0.004 0.000 1.343 369 I CB -0.220 37.887 38.000 0.178 0.000 1.046 369 I HN 0.225 nan 8.210 nan 0.000 0.405 370 L N 0.157 121.264 121.223 -0.193 0.000 2.265 370 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 370 L C 2.360 179.191 176.870 -0.066 0.000 1.117 370 L CA 1.108 55.835 54.840 -0.188 0.000 0.782 370 L CB -0.773 41.067 42.059 -0.365 0.000 0.914 370 L HN 0.290 nan 8.230 nan 0.000 0.441 371 T N -1.454 113.069 114.554 -0.052 0.000 3.023 371 T HA -0.024 4.325 4.350 -0.000 0.000 0.266 371 T C 2.034 176.715 174.700 -0.032 0.000 1.093 371 T CA 0.430 62.517 62.100 -0.022 0.000 1.129 371 T CB 0.009 68.870 68.868 -0.013 0.000 0.899 371 T HN 0.183 nan 8.240 nan 0.000 0.491 372 R N 0.930 121.394 120.500 -0.060 0.000 2.073 372 R HA 0.039 4.378 4.340 -0.000 0.000 0.229 372 R C 2.473 178.776 176.300 0.005 0.000 1.120 372 R CA 0.774 56.834 56.100 -0.065 0.000 0.967 372 R CB -1.104 29.107 30.300 -0.147 0.000 0.862 372 R HN 0.319 nan 8.270 nan 0.000 0.436 373 V N 2.178 122.100 119.914 0.014 0.000 2.343 373 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 373 V C 1.903 178.053 176.094 0.092 0.000 1.051 373 V CA 1.775 64.102 62.300 0.045 0.000 1.036 373 V CB -0.634 31.193 31.823 0.007 0.000 0.654 373 V HN 0.243 nan 8.190 nan 0.000 0.451 374 N N 0.346 119.095 118.700 0.082 0.000 2.069 374 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 374 N C 1.980 177.533 175.510 0.071 0.000 1.031 374 N CA 1.767 54.869 53.050 0.088 0.000 0.852 374 N CB -0.449 38.071 38.487 0.055 0.000 1.018 374 N HN 0.464 nan 8.380 nan 0.000 0.423 375 R N 1.140 121.667 120.500 0.046 0.000 2.075 375 R HA -0.018 4.321 4.340 -0.000 0.000 0.232 375 R C 2.068 178.408 176.300 0.066 0.000 1.126 375 R CA 1.283 57.407 56.100 0.039 0.000 0.963 375 R CB -0.022 30.287 30.300 0.014 0.000 0.858 375 R HN 0.128 nan 8.270 nan 0.000 0.435 376 K N -0.131 120.322 120.400 0.087 0.000 2.009 376 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 376 K C 1.853 178.589 176.600 0.227 0.000 1.049 376 K CA 1.837 58.206 56.287 0.136 0.000 0.929 376 K CB -0.033 32.557 32.500 0.151 0.000 0.714 376 K HN 0.084 nan 8.250 nan 0.000 0.440 377 V N 1.167 121.193 119.914 0.187 0.000 2.343 377 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 377 V C 2.139 178.339 176.094 0.177 0.000 1.051 377 V CA 1.894 64.286 62.300 0.154 0.000 1.036 377 V CB -0.629 31.261 31.823 0.111 0.000 0.654 377 V HN 0.445 nan 8.190 nan 0.000 0.451 378 A N -0.614 122.281 122.820 0.124 0.000 2.264 378 A HA -0.126 4.193 4.320 -0.000 0.000 0.207 378 A C 1.581 179.196 177.584 0.053 0.000 1.196 378 A CA 0.747 52.834 52.037 0.084 0.000 0.778 378 A CB -0.824 18.208 19.000 0.053 0.000 0.779 378 A HN 0.673 nan 8.150 nan 0.000 0.483 379 E N -1.527 118.635 120.200 -0.063 0.000 2.598 379 E HA -0.259 4.090 4.350 -0.000 0.000 0.252 379 E C -0.403 175.828 176.600 -0.615 0.000 1.243 379 E CA 1.074 57.297 56.400 -0.294 0.000 0.946 379 E CB -0.614 28.879 29.700 -0.346 0.000 0.827 379 E HN 0.773 nan 8.360 nan 0.000 0.526 380 F N -1.680 118.000 119.950 -0.451 0.000 2.613 380 F HA 0.323 4.850 4.527 -0.001 0.000 0.342 380 F C 0.616 175.980 175.800 -0.726 0.000 1.066 380 F CA -1.353 56.121 58.000 -0.876 0.000 1.002 380 F CB 0.614 38.631 39.000 -1.639 0.000 1.319 380 F HN -0.180 nan 8.300 nan 0.000 0.495 381 H N 0.906 120.066 119.070 0.149 0.000 2.972 381 H HA 0.350 4.906 4.556 -0.000 0.000 0.343 381 H C 0.522 175.883 175.328 0.055 0.000 1.054 381 H CA 0.479 56.578 56.048 0.085 0.000 1.412 381 H CB 0.441 30.241 29.762 0.064 0.000 1.385 381 H HN 0.820 nan 8.280 nan 0.000 0.600 382 A N 2.691 125.037 122.820 -0.791 0.000 2.872 382 A HA -0.201 4.119 4.320 -0.000 0.000 0.273 382 A C 0.125 177.601 177.584 -0.181 0.000 1.442 382 A CA 0.966 52.697 52.037 -0.511 0.000 0.801 382 A CB -1.914 16.849 19.000 -0.394 0.000 1.031 382 A HN 0.551 nan 8.150 nan 0.000 0.582 383 K N 0.329 120.638 120.400 -0.151 0.000 2.118 383 K HA 0.612 4.932 4.320 -0.000 0.000 0.264 383 K C 0.509 177.129 176.600 0.033 0.000 1.000 383 K CA -0.251 56.047 56.287 0.019 0.000 0.929 383 K CB 0.825 33.480 32.500 0.258 0.000 1.021 383 K HN 0.419 nan 8.250 nan 0.000 0.463 384 K N 1.119 121.613 120.400 0.157 0.000 2.303 384 K HA 0.410 4.730 4.320 -0.000 0.000 0.233 384 K C -0.533 176.257 176.600 0.316 0.000 1.046 384 K CA -0.755 55.665 56.287 0.221 0.000 0.895 384 K CB 1.488 34.057 32.500 0.116 0.000 1.220 384 K HN 0.574 nan 8.250 nan 0.000 0.470 385 Q N 0.582 120.573 119.800 0.318 0.000 2.386 385 Q HA 0.453 4.793 4.340 -0.000 0.000 0.274 385 Q C -1.951 174.135 176.000 0.143 0.000 1.011 385 Q CA -0.657 55.299 55.803 0.256 0.000 0.867 385 Q CB 1.948 30.939 28.738 0.423 0.000 1.409 385 Q HN 0.479 nan 8.270 nan 0.000 0.395 386 I N 4.396 124.980 120.570 0.024 0.000 2.447 386 I HA 0.549 4.718 4.170 -0.000 0.000 0.287 386 I C -2.699 173.411 176.117 -0.011 0.000 1.023 386 I CA -2.213 59.092 61.300 0.007 0.000 1.083 386 I CB 2.023 39.994 38.000 -0.049 0.000 1.245 386 I HN 0.519 nan 8.210 nan 0.000 0.434 387 P HA 0.213 nan 4.420 nan 0.000 0.274 387 P C -1.406 175.886 177.300 -0.013 0.000 1.260 387 P CA -0.451 62.635 63.100 -0.024 0.000 0.793 387 P CB 0.509 32.289 31.700 0.134 0.000 1.048 388 C N 1.874 121.169 119.300 -0.009 0.000 2.442 388 C HA 0.538 4.997 4.460 -0.000 0.000 0.335 388 C C -0.591 174.484 174.990 0.140 0.000 1.134 388 C CA -0.581 58.465 59.018 0.047 0.000 1.344 388 C CB -1.345 26.394 27.740 -0.002 0.000 1.956 388 C HN 0.376 nan 8.230 nan 0.000 0.438 389 I N 6.941 127.578 120.570 0.110 0.000 2.325 389 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 389 I C 0.164 176.371 176.117 0.150 0.000 1.019 389 I CA 0.022 61.394 61.300 0.120 0.000 1.302 389 I CB 1.019 39.050 38.000 0.051 0.000 1.401 389 I HN 0.355 nan 8.210 nan 0.000 0.485 393 M N 4.404 124.104 119.600 0.168 0.000 2.747 393 M HA 0.313 4.793 4.480 -0.000 0.000 0.402 393 M C -0.660 175.709 176.300 0.116 0.000 1.238 393 M CA -0.109 55.285 55.300 0.157 0.000 0.877 393 M CB 0.441 33.179 32.600 0.231 0.000 1.424 393 M HN 0.401 nan 8.290 nan 0.000 0.511 394 L N 0.502 121.770 121.223 0.076 0.000 2.452 394 L HA 0.240 4.580 4.340 -0.000 0.000 0.267 394 L C 1.439 178.323 176.870 0.022 0.000 1.188 394 L CA 0.150 55.008 54.840 0.030 0.000 0.821 394 L CB 0.788 42.850 42.059 0.006 0.000 1.102 394 L HN 0.361 nan 8.230 nan 0.000 0.470 395 T N -2.537 112.020 114.554 0.005 0.000 2.985 395 T HA 0.242 4.591 4.350 -0.000 0.000 0.254 395 T C 0.500 175.197 174.700 -0.006 0.000 1.021 395 T CA -0.108 61.997 62.100 0.009 0.000 0.957 395 T CB 0.380 69.257 68.868 0.016 0.000 1.047 395 T HN 0.461 nan 8.240 nan 0.000 0.511 396 K N 0.649 121.033 120.400 -0.027 0.000 2.439 396 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 396 K C -1.049 175.507 176.600 -0.073 0.000 1.032 396 K CA -0.889 55.377 56.287 -0.036 0.000 0.882 396 K CB 2.095 34.573 32.500 -0.037 0.000 1.420 396 K HN 0.107 nan 8.250 nan 0.000 0.455 397 E N 0.976 121.128 120.200 -0.079 0.000 2.313 397 E HA 0.220 4.570 4.350 -0.000 0.000 0.272 397 E C -1.089 175.343 176.600 -0.281 0.000 1.038 397 E CA -0.691 55.593 56.400 -0.192 0.000 0.863 397 E CB 0.889 30.496 29.700 -0.155 0.000 1.060 397 E HN 0.106 nan 8.360 nan 0.000 0.402 398 L N 3.708 124.651 121.223 -0.467 0.000 2.316 398 L HA 0.344 4.684 4.340 -0.000 0.000 0.280 398 L C -1.911 174.489 176.870 -0.784 0.000 1.006 398 L CA -0.609 53.913 54.840 -0.531 0.000 0.836 398 L CB 0.103 41.867 42.059 -0.491 0.000 1.221 398 L HN 0.399 nan 8.230 nan 0.000 0.418 399 Y N 4.766 124.767 120.300 -0.499 0.000 2.352 399 Y HA 0.361 4.911 4.550 0.001 0.000 0.339 399 Y C 0.548 176.101 175.900 -0.578 0.000 0.992 399 Y CA -0.293 57.463 58.100 -0.574 0.000 1.100 399 Y CB 1.392 39.350 38.460 -0.837 0.000 1.192 399 Y HN 0.551 nan 8.280 nan 0.000 0.458 400 F N 0.589 120.484 119.950 -0.091 0.000 2.615 400 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 400 F C 0.651 176.478 175.800 0.044 0.000 1.124 400 F CA -0.127 57.848 58.000 -0.041 0.000 1.451 400 F CB -0.055 38.939 39.000 -0.010 0.000 1.103 400 F HN 0.514 nan 8.300 nan 0.000 0.569 401 Y N 0.000 120.439 120.300 0.232 0.000 2.660 401 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 401 Y CA 0.000 58.184 58.100 0.141 0.000 1.940 401 Y CB 0.000 38.536 38.460 0.127 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758