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 2f0a_1_D DATA FIRST_RESID 252 DATA SEQUENCE IITVTLNXEK YNFLGISIVG QXXXXXXXGI YIGSIXKGGA VAADGRIEPG DATA SEQUENCE DXLLQVNDIN FENXSNDDAV RVLRDIVHKX XPIVLTVAKL EHHHHHH 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 252 I HA 0.000 nan 4.170 nan 0.000 0.288 252 I C 0.000 176.108 176.117 -0.015 0.000 1.063 252 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 252 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 253 I N 1.064 121.620 120.570 -0.024 0.000 2.646 253 I HA 0.773 4.943 4.170 0.000 0.000 0.299 253 I C -0.847 175.247 176.117 -0.037 0.000 1.036 253 I CA -0.423 60.861 61.300 -0.026 0.000 1.074 253 I CB 2.435 40.421 38.000 -0.024 0.000 1.258 253 I HN 0.356 nan 8.210 nan 0.000 0.430 254 T N 5.052 119.585 114.554 -0.035 0.000 2.791 254 T HA 0.535 4.886 4.350 0.000 0.000 0.288 254 T C -0.389 174.286 174.700 -0.042 0.000 0.999 254 T CA -0.521 61.553 62.100 -0.043 0.000 0.952 254 T CB 1.396 70.242 68.868 -0.037 0.000 0.938 254 T HN 0.628 nan 8.240 nan 0.000 0.444 255 V N 1.673 121.557 119.914 -0.051 0.000 2.555 255 V HA 0.786 4.906 4.120 0.000 0.000 0.302 255 V C -0.134 175.931 176.094 -0.048 0.000 1.038 255 V CA -0.677 61.594 62.300 -0.048 0.000 0.887 255 V CB 1.698 33.487 31.823 -0.057 0.000 0.991 255 V HN 0.748 nan 8.190 nan 0.000 0.434 256 T N 6.850 121.382 114.554 -0.037 0.000 2.743 256 T HA 0.576 4.926 4.350 0.000 0.000 0.292 256 T C -0.051 174.632 174.700 -0.028 0.000 0.972 256 T CA -0.225 61.857 62.100 -0.029 0.000 0.967 256 T CB 0.712 69.570 68.868 -0.017 0.000 0.926 256 T HN 0.640 nan 8.240 nan 0.000 0.459 257 L N 3.672 124.877 121.223 -0.030 0.000 2.371 257 L HA 0.333 4.673 4.340 0.000 0.000 0.272 257 L C 1.280 178.157 176.870 0.011 0.000 1.124 257 L CA -0.887 53.935 54.840 -0.029 0.000 0.816 257 L CB 0.463 42.496 42.059 -0.043 0.000 1.129 257 L HN 0.586 nan 8.230 nan 0.000 0.448 261 K N -1.022 119.322 120.400 -0.093 0.000 2.323 261 K HA 0.252 4.572 4.320 0.000 0.000 0.197 261 K C -0.556 175.703 176.600 -0.567 0.000 1.043 261 K CA 0.447 56.535 56.287 -0.332 0.000 0.997 261 K CB 0.300 32.553 32.500 -0.411 0.000 0.807 261 K HN 0.353 nan 8.250 nan 0.000 0.497 262 Y N 0.592 120.880 120.300 -0.020 0.000 2.391 262 Y HA 0.195 4.745 4.550 0.000 0.000 0.341 262 Y C 0.522 176.421 175.900 -0.002 0.000 0.965 262 Y CA -1.123 56.952 58.100 -0.041 0.000 1.067 262 Y CB 1.474 39.852 38.460 -0.137 0.000 1.199 262 Y HN 0.030 nan 8.280 nan 0.000 0.450 263 N N 2.544 121.377 118.700 0.221 0.000 2.236 263 N HA 0.047 4.787 4.740 0.000 0.000 0.196 263 N C -0.505 175.206 175.510 0.335 0.000 1.114 263 N CA 0.228 53.417 53.050 0.232 0.000 0.859 263 N CB 0.522 39.122 38.487 0.188 0.000 0.982 263 N HN 0.499 nan 8.380 nan 0.000 0.493 264 F N -2.687 117.314 119.950 0.085 0.000 2.613 264 F HA 0.494 5.022 4.527 0.000 0.000 0.314 264 F C 0.794 176.622 175.800 0.046 0.000 1.075 264 F CA -1.309 56.725 58.000 0.056 0.000 0.945 264 F CB 1.084 40.111 39.000 0.045 0.000 1.310 264 F HN -0.377 nan 8.300 nan 0.000 0.467 265 L N 1.715 122.970 121.223 0.054 0.000 2.023 265 L HA 0.229 4.569 4.340 0.000 0.000 0.205 265 L C 1.537 178.335 176.870 -0.121 0.000 1.073 265 L CA 1.203 56.008 54.840 -0.059 0.000 0.745 265 L CB -0.752 41.318 42.059 0.018 0.000 0.900 265 L HN 1.185 nan 8.230 nan 0.000 0.435 266 G N 1.300 110.161 108.800 0.101 0.000 2.291 266 G HA2 -0.239 3.721 3.960 0.000 0.000 0.271 266 G HA3 -0.239 3.721 3.960 0.000 0.000 0.271 266 G C -0.134 174.809 174.900 0.071 0.000 1.099 266 G CA 0.373 45.571 45.100 0.163 0.000 0.919 266 G HN 0.456 nan 8.290 nan 0.000 0.496 267 I N -2.920 117.694 120.570 0.074 0.000 2.730 267 I HA 0.852 5.022 4.170 0.000 0.000 0.298 267 I C -0.017 176.141 176.117 0.068 0.000 1.089 267 I CA -1.252 60.079 61.300 0.053 0.000 1.041 267 I CB 2.351 40.368 38.000 0.028 0.000 1.235 267 I HN 0.011 nan 8.210 nan 0.000 0.423 268 S N 5.785 121.522 115.700 0.062 0.000 2.525 268 S HA 0.765 5.236 4.470 0.000 0.000 0.290 268 S C -0.218 174.424 174.600 0.071 0.000 1.152 268 S CA -0.682 57.556 58.200 0.064 0.000 1.072 268 S CB 1.507 64.740 63.200 0.056 0.000 1.027 268 S HN 0.664 nan 8.310 nan 0.000 0.500 269 I N -0.035 120.582 120.570 0.078 0.000 2.603 269 I HA 0.882 5.052 4.170 0.000 0.000 0.300 269 I C -0.599 175.572 176.117 0.090 0.000 1.017 269 I CA -1.330 60.026 61.300 0.093 0.000 1.098 269 I CB 1.803 39.869 38.000 0.110 0.000 1.279 269 I HN 0.441 nan 8.210 nan 0.000 0.437 270 V N 1.732 121.717 119.914 0.119 0.000 2.823 270 V HA 1.089 5.209 4.120 0.000 0.000 0.312 270 V C 0.157 176.347 176.094 0.160 0.000 1.072 270 V CA 0.178 62.551 62.300 0.120 0.000 0.937 270 V CB 0.641 32.533 31.823 0.114 0.000 1.013 270 V HN 1.679 nan 8.190 nan 0.000 0.430 271 G N 2.507 111.380 108.800 0.120 0.000 2.525 271 G HA2 0.369 4.329 3.960 0.000 0.000 0.685 271 G HA3 0.369 4.329 3.960 0.000 0.000 0.685 271 G C -1.114 173.819 174.900 0.054 0.000 1.290 271 G CA -0.061 45.118 45.100 0.132 0.000 0.915 271 G HN 1.745 nan 8.290 nan 0.000 0.548 281 I N 0.713 121.011 120.570 -0.453 0.000 2.377 281 I HA 0.514 4.684 4.170 0.000 0.000 0.293 281 I C -1.020 174.810 176.117 -0.478 0.000 0.987 281 I CA -0.660 60.480 61.300 -0.268 0.000 1.185 281 I CB 1.520 39.518 38.000 -0.003 0.000 1.341 281 I HN 0.408 nan 8.210 nan 0.000 0.455 282 Y N 5.342 125.674 120.300 0.054 0.000 2.509 282 Y HA 0.549 5.099 4.550 0.001 0.000 0.341 282 Y C 0.070 175.991 175.900 0.034 0.000 1.038 282 Y CA -0.965 57.156 58.100 0.035 0.000 1.089 282 Y CB 1.349 39.822 38.460 0.021 0.000 1.241 282 Y HN 0.299 nan 8.280 nan 0.000 0.468 283 I N 1.907 122.582 120.570 0.175 0.000 2.396 283 I HA 0.143 4.313 4.170 0.000 0.000 0.289 283 I C 1.034 177.212 176.117 0.102 0.000 1.056 283 I CA 0.479 61.843 61.300 0.105 0.000 1.365 283 I CB 0.885 38.921 38.000 0.061 0.000 1.407 283 I HN 1.012 nan 8.210 nan 0.000 0.509 284 G N 4.339 113.189 108.800 0.083 0.000 2.490 284 G HA2 0.091 4.052 3.960 0.000 0.000 0.211 284 G HA3 0.091 4.052 3.960 0.000 0.000 0.211 284 G C 0.320 175.247 174.900 0.045 0.000 1.159 284 G CA 0.560 45.698 45.100 0.064 0.000 0.819 284 G HN 0.625 nan 8.290 nan 0.000 0.539 285 S N -1.295 114.431 115.700 0.044 0.000 2.588 285 S HA 0.739 5.209 4.470 0.000 0.000 0.269 285 S C -1.095 173.525 174.600 0.034 0.000 1.157 285 S CA -0.901 57.321 58.200 0.035 0.000 0.824 285 S CB 1.897 65.119 63.200 0.036 0.000 1.126 285 S HN 0.087 nan 8.310 nan 0.000 0.464 289 G N -0.824 108.013 108.800 0.062 0.000 2.189 289 G HA2 0.010 3.970 3.960 0.000 0.000 0.267 289 G HA3 0.010 3.970 3.960 0.000 0.000 0.267 289 G C 1.067 175.854 174.900 -0.189 0.000 0.975 289 G CA 1.318 46.490 45.100 0.121 0.000 0.644 289 G HN 2.058 nan 8.290 nan 0.000 0.537 290 G N -1.328 107.135 108.800 -0.562 0.000 2.528 290 G HA2 0.695 4.655 3.960 0.000 0.000 0.289 290 G HA3 0.695 4.655 3.960 0.000 0.000 0.289 290 G C 1.214 175.673 174.900 -0.736 0.000 1.192 290 G CA 0.687 45.078 45.100 -1.181 0.000 0.921 290 G HN 1.175 nan 8.290 nan 0.000 0.512 291 A N -0.457 122.008 122.820 -0.592 0.000 1.902 291 A HA 0.011 4.331 4.320 0.000 0.000 0.217 291 A C 2.487 179.850 177.584 -0.369 0.000 1.181 291 A CA 1.893 53.677 52.037 -0.421 0.000 0.623 291 A CB -0.587 nan 19.000 nan 0.000 0.818 291 A HN 0.512 nan 8.150 nan 0.000 0.443 292 V N -0.198 119.546 119.914 -0.282 0.000 2.307 292 V HA -0.208 3.912 4.120 0.000 0.000 0.245 292 V C 3.062 179.033 176.094 -0.205 0.000 1.045 292 V CA 1.832 64.015 62.300 -0.194 0.000 1.024 292 V CB -1.203 30.543 31.823 -0.129 0.000 0.651 292 V HN 0.605 nan 8.190 nan 0.000 0.449 293 A N 0.125 122.806 122.820 -0.232 0.000 1.908 293 A HA -0.158 4.162 4.320 0.000 0.000 0.218 293 A C 2.408 179.846 177.584 -0.244 0.000 1.181 293 A CA 2.141 54.061 52.037 -0.195 0.000 0.627 293 A CB -0.789 18.113 19.000 -0.164 0.000 0.818 293 A HN 0.585 nan 8.150 nan 0.000 0.445 294 A N -0.235 122.332 122.820 -0.421 0.000 1.972 294 A HA -0.191 4.129 4.320 0.000 0.000 0.219 294 A C 1.776 179.196 177.584 -0.273 0.000 1.169 294 A CA 2.076 53.822 52.037 -0.485 0.000 0.635 294 A CB -0.698 17.596 19.000 -1.177 0.000 0.810 294 A HN 0.636 nan 8.150 nan 0.000 0.446 295 D N -2.153 118.107 120.400 -0.232 0.000 2.144 295 D HA 0.107 4.747 4.640 0.000 0.000 0.200 295 D C 1.528 177.773 176.300 -0.093 0.000 0.978 295 D CA 2.330 56.249 54.000 -0.135 0.000 0.833 295 D CB -0.120 40.610 40.800 -0.117 0.000 0.961 295 D HN 0.571 nan 8.370 nan 0.000 0.470 296 G N -0.216 108.528 108.800 -0.095 0.000 2.320 296 G HA2 -0.394 3.566 3.960 0.000 0.000 0.242 296 G HA3 -0.394 3.566 3.960 0.000 0.000 0.242 296 G C 1.392 176.266 174.900 -0.043 0.000 1.033 296 G CA 0.441 45.504 45.100 -0.062 0.000 0.620 296 G HN 0.386 nan 8.290 nan 0.000 0.517 297 R N -0.102 120.372 120.500 -0.043 0.000 2.210 297 R HA 0.376 4.716 4.340 0.000 0.000 0.203 297 R C 1.071 177.357 176.300 -0.023 0.000 1.010 297 R CA 0.447 56.531 56.100 -0.027 0.000 1.008 297 R CB 0.224 30.508 30.300 -0.027 0.000 0.923 297 R HN 0.456 nan 8.270 nan 0.000 0.469 298 I N 1.722 122.271 120.570 -0.034 0.000 2.365 298 I HA 0.111 4.281 4.170 0.000 0.000 0.291 298 I C -0.018 176.089 176.117 -0.015 0.000 1.004 298 I CA -0.087 61.197 61.300 -0.027 0.000 1.311 298 I CB 1.269 39.245 38.000 -0.041 0.000 1.401 298 I HN 0.039 nan 8.210 nan 0.000 0.491 299 E N 6.694 126.895 120.200 0.003 0.000 2.369 299 E HA 0.423 4.773 4.350 0.000 0.000 0.270 299 E C -2.564 174.052 176.600 0.026 0.000 0.909 299 E CA -2.204 54.204 56.400 0.014 0.000 0.775 299 E CB 1.708 31.425 29.700 0.029 0.000 1.270 299 E HN 0.239 nan 8.360 nan 0.000 0.445 300 P HA -0.033 nan 4.420 nan 0.000 0.265 300 P C 0.687 178.014 177.300 0.045 0.000 1.187 300 P CA 1.105 64.228 63.100 0.038 0.000 0.766 300 P CB 0.367 32.084 31.700 0.028 0.000 0.820 301 G N 1.351 110.188 108.800 0.060 0.000 2.241 301 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 301 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 301 G C 0.251 175.224 174.900 0.123 0.000 0.998 301 G CA -0.039 45.095 45.100 0.057 0.000 0.621 301 G HN 0.502 nan 8.290 nan 0.000 0.519 305 L N 2.029 123.165 121.223 -0.145 0.000 2.316 305 L HA 0.406 4.747 4.340 0.000 0.000 0.207 305 L C 0.413 177.219 176.870 -0.107 0.000 1.070 305 L CA 0.330 55.120 54.840 -0.083 0.000 0.820 305 L CB 0.321 42.339 42.059 -0.067 0.000 0.992 305 L HN 0.754 nan 8.230 nan 0.000 0.466 306 Q N -0.173 119.456 119.800 -0.285 0.000 2.426 306 Q HA 0.460 4.801 4.340 0.000 0.000 0.278 306 Q C -1.975 173.746 176.000 -0.466 0.000 1.007 306 Q CA -0.379 55.244 55.803 -0.300 0.000 0.850 306 Q CB 2.907 31.579 28.738 -0.110 0.000 1.427 306 Q HN -0.154 nan 8.270 nan 0.000 0.391 307 V N 2.838 122.471 119.914 -0.467 0.000 2.483 307 V HA 0.661 4.781 4.120 0.000 0.000 0.297 307 V C 0.845 176.878 176.094 -0.101 0.000 1.027 307 V CA 0.555 62.675 62.300 -0.300 0.000 0.855 307 V CB 0.114 31.741 31.823 -0.327 0.000 0.995 307 V HN 1.233 nan 8.190 nan 0.000 0.424 308 N N 3.679 122.335 118.700 -0.073 0.000 1.188 308 N HA -0.294 4.446 4.740 0.000 0.000 0.128 308 N C 0.656 176.156 175.510 -0.017 0.000 0.759 308 N CA 1.775 54.807 53.050 -0.029 0.000 0.905 308 N CB -1.315 nan 38.487 nan 0.000 1.156 308 N HN 0.759 nan 8.380 nan 0.000 0.553 309 D N 0.499 120.904 120.400 0.008 0.000 2.328 309 D HA 0.487 5.127 4.640 0.000 0.000 0.221 309 D C 0.591 176.918 176.300 0.046 0.000 1.072 309 D CA 0.994 55.005 54.000 0.019 0.000 0.850 309 D CB -0.808 40.002 40.800 0.018 0.000 0.922 309 D HN 1.251 nan 8.370 nan 0.000 0.516 310 I N 0.634 121.251 120.570 0.078 0.000 2.312 310 I HA 0.220 4.390 4.170 0.000 0.000 0.291 310 I C 0.436 176.702 176.117 0.248 0.000 1.031 310 I CA -0.604 60.794 61.300 0.163 0.000 1.293 310 I CB 0.071 38.217 38.000 0.243 0.000 1.403 310 I HN -0.138 nan 8.210 nan 0.000 0.484 311 N N 3.722 122.542 118.700 0.200 0.000 2.458 311 N HA 0.374 5.114 4.740 0.000 0.000 0.270 311 N C -0.305 175.408 175.510 0.337 0.000 1.102 311 N CA -0.013 53.158 53.050 0.202 0.000 0.967 311 N CB 0.688 39.231 38.487 0.093 0.000 1.078 311 N HN 0.683 nan 8.380 nan 0.000 0.471 312 F N 1.623 121.550 119.950 -0.038 0.000 2.695 312 F HA 0.257 4.784 4.527 0.000 0.000 0.303 312 F C 1.195 176.959 175.800 -0.060 0.000 1.091 312 F CA 0.226 58.197 58.000 -0.049 0.000 1.300 312 F CB -0.119 38.844 39.000 -0.061 0.000 1.071 312 F HN 0.605 nan 8.300 nan 0.000 0.578 313 E N -0.990 119.276 120.200 0.111 0.000 0.000 313 E HA 0.639 4.989 4.350 0.000 0.000 0.000 313 E C -1.214 nan 176.600 nan 0.000 0.000 313 E CA -0.283 nan 56.400 nan 0.000 0.000 313 E CB 0.289 nan 29.700 nan 0.000 0.000 313 E HN 0.239 nan 8.360 nan 0.000 0.000 317 N N 0.630 119.294 118.700 -0.060 0.000 2.080 317 N HA -0.128 4.612 4.740 0.000 0.000 0.189 317 N C 0.750 176.231 175.510 -0.048 0.000 1.036 317 N CA 1.899 54.922 53.050 -0.045 0.000 0.846 317 N CB -0.459 38.023 38.487 -0.008 0.000 1.015 317 N HN 0.669 nan 8.380 nan 0.000 0.423 318 D N 0.680 121.057 120.400 -0.038 0.000 2.144 318 D HA -0.138 4.502 4.640 0.000 0.000 0.199 318 D C 1.054 177.323 176.300 -0.051 0.000 0.984 318 D CA 0.921 54.902 54.000 -0.031 0.000 0.834 318 D CB -0.209 40.578 40.800 -0.021 0.000 0.955 318 D HN 0.293 nan 8.370 nan 0.000 0.465 319 D N 0.907 121.260 120.400 -0.079 0.000 2.123 319 D HA -0.111 4.529 4.640 0.000 0.000 0.196 319 D C 2.091 178.289 176.300 -0.169 0.000 0.992 319 D CA 1.168 55.101 54.000 -0.111 0.000 0.833 319 D CB -0.253 40.469 40.800 -0.131 0.000 0.954 319 D HN 0.123 nan 8.370 nan 0.000 0.455 320 A N 0.257 122.938 122.820 -0.231 0.000 1.898 320 A HA -0.126 4.194 4.320 0.000 0.000 0.216 320 A C 2.491 180.035 177.584 -0.067 0.000 1.181 320 A CA 1.275 53.113 52.037 -0.332 0.000 0.620 320 A CB -0.729 18.072 19.000 -0.331 0.000 0.819 320 A HN 0.149 nan 8.150 nan 0.000 0.442 321 V N 0.050 119.950 119.914 -0.022 0.000 2.343 321 V HA -0.271 3.849 4.120 0.000 0.000 0.247 321 V C 3.288 179.398 176.094 0.027 0.000 1.051 321 V CA 2.555 64.872 62.300 0.027 0.000 1.036 321 V CB -1.645 30.190 31.823 0.020 0.000 0.654 321 V HN 0.749 nan 8.190 nan 0.000 0.451 322 R N -0.058 120.441 120.500 -0.002 0.000 2.080 322 R HA -0.171 4.170 4.340 0.000 0.000 0.236 322 R C 2.367 178.680 176.300 0.021 0.000 1.137 322 R CA 2.045 58.147 56.100 0.003 0.000 0.943 322 R CB -1.588 28.702 30.300 -0.016 0.000 0.846 322 R HN 0.394 nan 8.270 nan 0.000 0.431 323 V N 1.409 121.332 119.914 0.015 0.000 2.250 323 V HA -0.333 3.787 4.120 0.000 0.000 0.250 323 V C 2.684 178.852 176.094 0.124 0.000 1.060 323 V CA 2.386 64.732 62.300 0.076 0.000 1.030 323 V CB -0.583 31.303 31.823 0.107 0.000 0.643 323 V HN 0.549 nan 8.190 nan 0.000 0.445 324 L N -0.293 121.020 121.223 0.149 0.000 2.046 324 L HA -0.079 4.261 4.340 0.000 0.000 0.208 324 L C 1.766 178.689 176.870 0.088 0.000 1.077 324 L CA 1.404 56.323 54.840 0.132 0.000 0.747 324 L CB -0.579 41.567 42.059 0.146 0.000 0.896 324 L HN 0.414 nan 8.230 nan 0.000 0.432 325 R N 0.707 121.250 120.500 0.071 0.000 2.267 325 R HA 0.343 4.683 4.340 0.000 0.000 0.319 325 R C -0.049 176.281 176.300 0.049 0.000 1.067 325 R CA 0.446 56.580 56.100 0.057 0.000 0.936 325 R CB 0.095 30.422 30.300 0.046 0.000 1.006 325 R HN 0.369 nan 8.270 nan 0.000 0.452 326 D N 0.661 121.089 120.400 0.047 0.000 1.918 326 D HA -0.215 4.425 4.640 0.000 0.000 0.260 326 D C 1.992 178.318 176.300 0.043 0.000 0.573 326 D CA 2.282 56.307 54.000 0.040 0.000 1.352 326 D CB -1.327 39.495 40.800 0.038 0.000 1.413 326 D HN 0.774 nan 8.370 nan 0.000 0.775 327 I N 1.662 122.264 120.570 0.053 0.000 2.248 327 I HA -0.181 3.989 4.170 0.000 0.000 0.248 327 I C 2.623 178.765 176.117 0.042 0.000 1.107 327 I CA 2.697 64.026 61.300 0.049 0.000 1.373 327 I CB -1.378 36.656 38.000 0.057 0.000 1.055 327 I HN 0.202 nan 8.210 nan 0.000 0.418 328 V N 1.067 121.010 119.914 0.049 0.000 2.759 328 V HA -0.099 4.021 4.120 0.000 0.000 0.256 328 V C 2.437 178.558 176.094 0.044 0.000 1.080 328 V CA 1.887 64.217 62.300 0.051 0.000 1.101 328 V CB -2.401 29.462 31.823 0.068 0.000 0.698 328 V HN 1.039 nan 8.190 nan 0.000 0.477 329 H N -0.076 119.018 119.070 0.039 0.000 2.704 329 H HA 0.598 5.154 4.556 0.000 0.000 0.315 329 H C 0.670 176.014 175.328 0.027 0.000 1.117 329 H CA -0.081 55.986 56.048 0.032 0.000 1.129 329 H CB -0.273 29.506 29.762 0.029 0.000 1.439 329 H HN 0.513 nan 8.280 nan 0.000 0.528 334 I N 1.238 121.804 120.570 -0.006 0.000 2.465 334 I HA 0.583 4.753 4.170 0.000 0.000 0.291 334 I C -0.568 175.530 176.117 -0.032 0.000 1.014 334 I CA -1.091 60.199 61.300 -0.017 0.000 1.093 334 I CB 2.387 40.378 38.000 -0.014 0.000 1.267 334 I HN 0.037 nan 8.210 nan 0.000 0.431 335 V N 7.211 127.098 119.914 -0.045 0.000 2.444 335 V HA 0.461 4.581 4.120 0.000 0.000 0.294 335 V C -0.213 175.828 176.094 -0.089 0.000 1.022 335 V CA -0.535 61.731 62.300 -0.057 0.000 0.850 335 V CB 1.859 33.656 31.823 -0.044 0.000 0.992 335 V HN 0.467 nan 8.190 nan 0.000 0.426 336 L N 3.704 124.867 121.223 -0.101 0.000 2.317 336 L HA 0.616 4.956 4.340 0.000 0.000 0.281 336 L C 0.161 176.958 176.870 -0.122 0.000 1.024 336 L CA -0.309 54.445 54.840 -0.143 0.000 0.810 336 L CB 2.007 43.981 42.059 -0.140 0.000 1.240 336 L HN 0.523 nan 8.230 nan 0.000 0.427 337 T N 2.860 117.326 114.554 -0.147 0.000 2.756 337 T HA 0.440 4.790 4.350 0.000 0.000 0.290 337 T C -0.305 174.326 174.700 -0.115 0.000 0.985 337 T CA -0.411 61.623 62.100 -0.110 0.000 0.955 337 T CB 1.330 70.140 68.868 -0.096 0.000 0.930 337 T HN 0.418 nan 8.240 nan 0.000 0.451 338 V N 1.425 121.290 119.914 -0.082 0.000 2.680 338 V HA 0.953 5.073 4.120 0.000 0.000 0.309 338 V C -0.302 175.766 176.094 -0.043 0.000 1.052 338 V CA -1.299 60.959 62.300 -0.069 0.000 0.908 338 V CB 1.499 33.285 31.823 -0.061 0.000 1.001 338 V HN 0.916 nan 8.190 nan 0.000 0.431 339 A N 5.094 127.894 122.820 -0.034 0.000 2.310 339 A HA 0.561 4.881 4.320 0.000 0.000 0.300 339 A C 0.338 177.918 177.584 -0.008 0.000 1.269 339 A CA -0.579 51.449 52.037 -0.015 0.000 0.909 339 A CB -0.062 18.934 19.000 -0.007 0.000 1.144 339 A HN 0.802 nan 8.150 nan 0.000 0.540 340 K N 1.566 121.957 120.400 -0.015 0.000 2.448 340 K HA 0.046 4.366 4.320 0.000 0.000 0.278 340 K C -0.195 176.372 176.600 -0.055 0.000 1.009 340 K CA -0.289 55.981 56.287 -0.028 0.000 0.995 340 K CB 0.650 33.132 32.500 -0.031 0.000 0.917 340 K HN 0.606 nan 8.250 nan 0.000 0.481 341 L N 4.627 125.803 121.223 -0.078 0.000 2.456 341 L HA 0.015 4.356 4.340 0.000 0.000 0.277 341 L C 0.175 176.811 176.870 -0.391 0.000 1.124 341 L CA 0.724 55.465 54.840 -0.165 0.000 0.880 341 L CB 0.071 42.063 42.059 -0.113 0.000 1.192 341 L HN 0.394 nan 8.230 nan 0.000 0.463 342 E N 3.969 123.929 120.200 -0.400 0.000 2.227 342 E HA 0.330 4.680 4.350 0.000 0.000 0.268 342 E C -0.979 175.169 176.600 -0.752 0.000 0.990 342 E CA -0.575 55.529 56.400 -0.493 0.000 0.856 342 E CB 1.186 30.793 29.700 -0.154 0.000 1.159 342 E HN 0.591 nan 8.360 nan 0.000 0.401 343 H N 1.429 120.365 119.070 -0.223 0.000 2.860 343 H HA 0.335 4.891 4.556 0.000 0.000 0.312 343 H C -0.200 175.002 175.328 -0.210 0.000 0.995 343 H CA -0.474 55.426 56.048 -0.247 0.000 1.311 343 H CB 0.724 30.407 29.762 -0.133 0.000 1.478 343 H HN 0.487 nan 8.280 nan 0.000 0.508 344 H N 0.324 119.314 119.070 -0.132 0.000 2.918 344 H HA 0.403 4.959 4.556 0.000 0.000 0.303 344 H C -1.275 173.820 175.328 -0.388 0.000 1.380 344 H CA -1.076 54.835 56.048 -0.229 0.000 1.134 344 H CB 1.512 31.183 29.762 -0.151 0.000 1.842 344 H HN 0.535 nan 8.280 nan 0.000 0.533 345 H N -0.362 118.767 119.070 0.098 0.000 2.529 345 H HA 0.354 4.910 4.556 0.000 0.000 0.348 345 H C -0.569 174.691 175.328 -0.113 0.000 1.152 345 H CA -0.638 55.434 56.048 0.040 0.000 1.202 345 H CB 1.409 31.189 29.762 0.029 0.000 1.562 345 H HN 0.461 nan 8.280 nan 0.000 0.515 346 H N 2.981 122.201 119.070 0.250 0.000 2.530 346 H HA 0.050 4.606 4.556 0.000 0.000 0.246 346 H C 0.244 175.625 175.328 0.089 0.000 1.346 346 H CA -0.214 55.911 56.048 0.129 0.000 1.424 346 H CB 0.292 30.116 29.762 0.103 0.000 1.445 346 H HN 0.841 nan 8.280 nan 0.000 0.511 347 H N 0.104 119.136 119.070 -0.064 0.000 2.586 347 H HA 0.137 4.693 4.556 0.000 0.000 0.273 347 H C -0.268 174.876 175.328 -0.306 0.000 0.997 347 H CA -0.162 55.775 56.048 -0.185 0.000 1.177 347 H CB 0.565 30.180 29.762 -0.245 0.000 1.471 347 H HN 0.388 nan 8.280 nan 0.000 0.538 348 H N 0.000 118.938 119.070 -0.220 0.000 2.539 348 H HA 0.000 4.556 4.556 0.000 0.000 0.296 348 H CA 0.000 55.958 56.048 -0.151 0.000 1.023 348 H CB 0.000 29.634 29.762 -0.213 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496