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 2i0l_1_A DATA FIRST_RESID 318 DATA SEQUENCE EIKLIKGPKG LGFSIAGGVG NQHIPGDNSI YVTKIIEGGA AHKDGKLQIG DATA SEQUENCE DKLLAVNSVC LEEVTHEEAV TALKNTSDFV YLK 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 318 E HA 0.000 nan 4.350 nan 0.000 0.291 318 E C 0.000 176.635 176.600 0.058 0.000 1.382 318 E CA 0.000 56.440 56.400 0.067 0.000 0.976 318 E CB 0.000 29.762 29.700 0.103 0.000 0.812 319 I N 4.250 124.849 120.570 0.049 0.000 2.339 319 I HA 0.363 4.327 4.170 -0.343 0.000 0.290 319 I C -0.057 176.070 176.117 0.017 0.000 0.994 319 I CA -0.715 60.598 61.300 0.022 0.000 1.191 319 I CB 1.479 39.481 38.000 0.004 0.000 1.343 319 I HN 0.242 nan 8.210 nan 0.000 0.458 320 K N 6.066 126.451 120.400 -0.024 0.000 2.172 320 K HA 0.676 4.790 4.320 -0.343 0.000 0.276 320 K C -1.213 175.351 176.600 -0.060 0.000 1.013 320 K CA -0.683 55.542 56.287 -0.102 0.000 0.913 320 K CB 1.428 33.825 32.500 -0.172 0.000 1.055 320 K HN 0.230 nan 8.250 nan 0.000 0.461 321 L N 3.381 124.574 121.223 -0.050 0.000 2.445 321 L HA 0.463 4.597 4.340 -0.343 0.000 0.262 321 L C -0.680 176.214 176.870 0.039 0.000 0.974 321 L CA -0.555 54.291 54.840 0.010 0.000 0.822 321 L CB 1.850 43.943 42.059 0.056 0.000 1.339 321 L HN 0.595 nan 8.230 nan 0.000 0.409 322 I N 2.879 123.485 120.570 0.059 0.000 2.297 322 I HA 0.240 4.204 4.170 -0.343 0.000 0.291 322 I C 0.656 176.812 176.117 0.065 0.000 1.033 322 I CA -0.536 60.828 61.300 0.106 0.000 1.253 322 I CB 0.901 38.964 38.000 0.105 0.000 1.396 322 I HN 0.521 nan 8.210 nan 0.000 0.476 323 K N 4.633 125.061 120.400 0.046 0.000 2.380 323 K HA 0.285 4.400 4.320 -0.343 0.000 0.267 323 K C 0.242 176.844 176.600 0.004 0.000 0.990 323 K CA -0.021 56.275 56.287 0.015 0.000 0.946 323 K CB 0.823 33.314 32.500 -0.014 0.000 0.937 323 K HN 0.778 nan 8.250 nan 0.000 0.491 324 G N 2.796 111.596 108.800 0.001 0.000 2.667 324 G HA2 0.308 4.062 3.960 -0.343 0.000 0.310 324 G HA3 0.308 4.062 3.960 -0.343 0.000 0.310 324 G C -1.968 172.922 174.900 -0.016 0.000 1.259 324 G CA -1.361 43.737 45.100 -0.002 0.000 1.019 324 G HN 0.463 nan 8.290 nan 0.000 0.496 325 P HA -0.267 nan 4.420 nan 0.000 0.224 325 P C 1.524 178.808 177.300 -0.027 0.000 1.130 325 P CA 2.143 65.231 63.100 -0.020 0.000 0.976 325 P CB 0.295 31.988 31.700 -0.012 0.000 0.781 326 K N -1.846 118.538 120.400 -0.028 0.000 2.354 326 K HA 0.258 4.372 4.320 -0.343 0.000 0.194 326 K C 0.766 177.333 176.600 -0.055 0.000 1.038 326 K CA 0.742 57.006 56.287 -0.038 0.000 1.052 326 K CB 0.541 33.020 32.500 -0.035 0.000 0.861 326 K HN 0.292 nan 8.250 nan 0.000 0.535 327 G N -0.236 108.533 108.800 -0.052 0.000 2.336 327 G HA2 0.024 3.778 3.960 -0.343 0.000 0.286 327 G HA3 0.024 3.778 3.960 -0.343 0.000 0.286 327 G C -0.128 174.737 174.900 -0.057 0.000 1.269 327 G CA -0.745 44.309 45.100 -0.077 0.000 0.873 327 G HN -0.002 nan 8.290 nan 0.000 0.494 328 L N 1.122 122.285 121.223 -0.100 0.000 2.291 328 L HA 0.345 4.480 4.340 -0.343 0.000 0.214 328 L C 2.047 178.952 176.870 0.058 0.000 1.120 328 L CA 1.349 56.179 54.840 -0.017 0.000 0.799 328 L CB -0.303 41.721 42.059 -0.058 0.000 0.925 328 L HN 1.782 nan 8.230 nan 0.000 0.446 329 G N 0.311 109.096 108.800 -0.025 0.000 2.203 329 G HA2 -0.261 3.493 3.960 -0.343 0.000 0.231 329 G HA3 -0.261 3.493 3.960 -0.343 0.000 0.231 329 G C -0.158 174.845 174.900 0.172 0.000 1.058 329 G CA 0.040 45.176 45.100 0.059 0.000 0.781 329 G HN 0.330 nan 8.290 nan 0.000 0.496 330 F N -1.507 118.451 119.950 0.014 0.000 2.693 330 F HA 0.861 5.179 4.527 -0.349 0.000 0.309 330 F C -0.444 175.363 175.800 0.012 0.000 1.129 330 F CA -1.222 56.787 58.000 0.014 0.000 0.948 330 F CB 0.870 39.884 39.000 0.022 0.000 1.315 330 F HN 0.148 nan 8.300 nan 0.000 0.447 331 S N 1.848 117.728 115.700 0.301 0.000 2.568 331 S HA 0.868 5.132 4.470 -0.343 0.000 0.302 331 S C -0.675 174.094 174.600 0.283 0.000 1.082 331 S CA -0.693 57.604 58.200 0.163 0.000 1.009 331 S CB 1.689 64.946 63.200 0.095 0.000 1.069 331 S HN 0.828 nan 8.310 nan 0.000 0.500 332 I N -0.902 119.788 120.570 0.200 0.000 2.785 332 I HA 1.010 4.974 4.170 -0.343 0.000 0.302 332 I C -0.644 175.599 176.117 0.210 0.000 1.069 332 I CA -1.166 60.264 61.300 0.218 0.000 1.045 332 I CB 1.901 40.043 38.000 0.236 0.000 1.236 332 I HN 0.667 nan 8.210 nan 0.000 0.429 333 A N 2.904 125.788 122.820 0.107 0.000 2.527 333 A HA 1.042 5.156 4.320 -0.343 0.000 0.293 333 A C -0.037 177.588 177.584 0.069 0.000 1.117 333 A CA -0.281 51.770 52.037 0.023 0.000 0.723 333 A CB 1.160 20.076 19.000 -0.139 0.000 1.313 333 A HN 2.121 nan 8.150 nan 0.000 0.411 334 G N -1.190 107.667 108.800 0.096 0.000 2.483 334 G HA2 0.630 4.384 3.960 -0.343 0.000 0.521 334 G HA3 0.630 4.384 3.960 -0.343 0.000 0.521 334 G C 0.747 175.763 174.900 0.193 0.000 1.278 334 G CA 0.564 45.779 45.100 0.191 0.000 0.965 334 G HN 3.096 nan 8.290 nan 0.000 0.504 335 G N -2.578 106.319 108.800 0.161 0.000 2.617 335 G HA2 0.482 4.236 3.960 -0.343 0.000 0.686 335 G HA3 0.482 4.236 3.960 -0.343 0.000 0.686 335 G C 0.380 175.342 174.900 0.103 0.000 1.214 335 G CA 0.497 45.677 45.100 0.133 0.000 0.796 335 G HN 2.484 nan 8.290 nan 0.000 0.654 336 V N 0.698 120.659 119.914 0.079 0.000 2.644 336 V HA 0.470 4.384 4.120 -0.343 0.000 0.305 336 V C 1.739 177.869 176.094 0.060 0.000 1.053 336 V CA 1.471 63.808 62.300 0.061 0.000 1.186 336 V CB 0.684 32.535 31.823 0.046 0.000 0.895 336 V HN 3.025 nan 8.190 nan 0.000 0.490 337 G N 3.031 111.860 108.800 0.049 0.000 2.195 337 G HA2 -0.262 3.492 3.960 -0.343 0.000 0.246 337 G HA3 -0.262 3.492 3.960 -0.343 0.000 0.246 337 G C 0.287 175.207 174.900 0.034 0.000 0.984 337 G CA 0.277 45.401 45.100 0.039 0.000 0.633 337 G HN 1.185 nan 8.290 nan 0.000 0.525 338 N N 0.678 119.403 118.700 0.042 0.000 2.666 338 N HA 0.119 4.653 4.740 -0.343 0.000 0.253 338 N C -0.244 175.302 175.510 0.061 0.000 1.621 338 N CA -0.163 52.902 53.050 0.025 0.000 0.785 338 N CB 0.423 38.896 38.487 -0.024 0.000 1.332 338 N HN 0.528 nan 8.380 nan 0.000 0.514 339 Q N 0.904 120.746 119.800 0.070 0.000 2.244 339 Q HA -0.065 4.069 4.340 -0.343 0.000 0.276 339 Q C 1.013 177.090 176.000 0.128 0.000 1.122 339 Q CA 0.220 56.086 55.803 0.104 0.000 0.920 339 Q CB 0.867 29.648 28.738 0.071 0.000 1.186 339 Q HN 0.440 nan 8.270 nan 0.000 0.393 340 H N 3.551 122.667 119.070 0.075 0.000 2.289 340 H HA -0.074 4.277 4.556 -0.343 0.000 0.296 340 H C -0.017 175.306 175.328 -0.007 0.000 1.091 340 H CA 1.665 57.742 56.048 0.047 0.000 1.274 340 H CB 0.331 30.170 29.762 0.128 0.000 1.364 340 H HN 0.520 nan 8.280 nan 0.000 0.490 341 I N 0.917 121.453 120.570 -0.056 0.000 2.474 341 I HA 0.291 4.255 4.170 -0.343 0.000 0.294 341 I C -2.268 173.832 176.117 -0.028 0.000 1.005 341 I CA -2.535 58.675 61.300 -0.149 0.000 1.113 341 I CB 2.158 40.062 38.000 -0.160 0.000 1.289 341 I HN 0.042 nan 8.210 nan 0.000 0.436 342 P HA 0.037 nan 4.420 nan 0.000 0.262 342 P C 0.720 178.026 177.300 0.010 0.000 1.182 342 P CA 0.796 63.890 63.100 -0.010 0.000 0.761 342 P CB 0.453 32.140 31.700 -0.022 0.000 0.795 343 G N 1.556 110.370 108.800 0.023 0.000 2.168 343 G HA2 -0.218 3.536 3.960 -0.343 0.000 0.263 343 G HA3 -0.218 3.536 3.960 -0.343 0.000 0.263 343 G C -0.101 174.829 174.900 0.050 0.000 0.977 343 G CA 0.134 45.253 45.100 0.031 0.000 0.659 343 G HN 0.654 nan 8.290 nan 0.000 0.533 344 D N -0.439 120.005 120.400 0.074 0.000 2.629 344 D HA 0.439 4.873 4.640 -0.343 0.000 0.250 344 D C 0.714 177.097 176.300 0.139 0.000 1.126 344 D CA -0.829 53.241 54.000 0.116 0.000 0.852 344 D CB 0.554 41.456 40.800 0.170 0.000 1.335 344 D HN -0.038 nan 8.370 nan 0.000 0.518 345 N N 1.428 120.194 118.700 0.111 0.000 2.236 345 N HA 0.040 4.574 4.740 -0.343 0.000 0.196 345 N C 0.083 175.647 175.510 0.090 0.000 1.114 345 N CA -0.154 52.957 53.050 0.101 0.000 0.859 345 N CB 0.506 39.032 38.487 0.066 0.000 0.982 345 N HN 0.247 nan 8.380 nan 0.000 0.493 346 S N 0.993 116.737 115.700 0.074 0.000 2.580 346 S HA 0.135 4.399 4.470 -0.343 0.000 0.261 346 S C 0.645 175.195 174.600 -0.084 0.000 1.366 346 S CA 0.062 58.213 58.200 -0.082 0.000 0.996 346 S CB 0.863 63.884 63.200 -0.298 0.000 0.902 346 S HN 0.113 nan 8.310 nan 0.000 0.566 347 I N 1.688 122.135 120.570 -0.206 0.000 2.339 347 I HA 0.341 4.305 4.170 -0.343 0.000 0.290 347 I C -1.080 174.879 176.117 -0.263 0.000 0.994 347 I CA -0.274 60.968 61.300 -0.097 0.000 1.191 347 I CB 0.672 38.655 38.000 -0.028 0.000 1.343 347 I HN 0.513 nan 8.210 nan 0.000 0.458 348 Y N 4.663 124.938 120.300 -0.041 0.000 2.468 348 Y HA 0.449 4.796 4.550 -0.339 0.000 0.342 348 Y C 0.028 175.882 175.900 -0.077 0.000 1.021 348 Y CA -0.967 57.086 58.100 -0.078 0.000 1.079 348 Y CB 1.799 40.178 38.460 -0.135 0.000 1.226 348 Y HN 0.119 nan 8.280 nan 0.000 0.460 349 V N 2.706 122.669 119.914 0.082 0.000 2.427 349 V HA 0.039 3.953 4.120 -0.343 0.000 0.268 349 V C 0.739 176.871 176.094 0.063 0.000 1.046 349 V CA 0.495 62.818 62.300 0.037 0.000 0.970 349 V CB 0.516 32.254 31.823 -0.141 0.000 1.001 349 V HN 1.087 nan 8.190 nan 0.000 0.476 350 T N 1.546 116.147 114.554 0.077 0.000 3.040 350 T HA 0.188 4.332 4.350 -0.343 0.000 0.252 350 T C 0.522 175.263 174.700 0.068 0.000 1.064 350 T CA 0.110 62.242 62.100 0.053 0.000 1.110 350 T CB 0.395 69.279 68.868 0.027 0.000 0.921 350 T HN 0.499 nan 8.240 nan 0.000 0.480 351 K N 0.291 120.751 120.400 0.100 0.000 2.527 351 K HA 0.547 4.661 4.320 -0.343 0.000 0.260 351 K C -1.974 174.702 176.600 0.127 0.000 0.937 351 K CA -1.013 55.326 56.287 0.087 0.000 0.826 351 K CB 1.967 34.507 32.500 0.066 0.000 1.359 351 K HN -0.012 nan 8.250 nan 0.000 0.434 352 I N 4.388 125.008 120.570 0.082 0.000 2.382 352 I HA 0.287 4.251 4.170 -0.343 0.000 0.285 352 I C 0.629 176.753 176.117 0.012 0.000 1.007 352 I CA -0.562 60.796 61.300 0.097 0.000 1.142 352 I CB 0.980 39.033 38.000 0.088 0.000 1.289 352 I HN 0.703 nan 8.210 nan 0.000 0.453 353 I N 5.716 126.305 120.570 0.032 0.000 2.618 353 I HA 0.171 4.135 4.170 -0.343 0.000 0.284 353 I C 0.802 176.855 176.117 -0.107 0.000 1.146 353 I CA -0.448 60.836 61.300 -0.026 0.000 1.425 353 I CB -0.377 37.626 38.000 0.005 0.000 1.383 353 I HN 0.625 nan 8.210 nan 0.000 0.562 354 E N 5.131 125.220 120.200 -0.185 0.000 2.417 354 E HA 0.451 4.595 4.350 -0.343 0.000 0.261 354 E C 1.281 177.845 176.600 -0.060 0.000 1.000 354 E CA 1.009 57.236 56.400 -0.288 0.000 0.919 354 E CB 0.363 29.945 29.700 -0.197 0.000 0.955 354 E HN 1.631 nan 8.360 nan 0.000 0.455 355 G N 2.239 111.097 108.800 0.096 0.000 2.205 355 G HA2 -0.272 3.482 3.960 -0.343 0.000 0.261 355 G HA3 -0.272 3.482 3.960 -0.343 0.000 0.261 355 G C 0.707 175.672 174.900 0.108 0.000 0.980 355 G CA -0.197 44.983 45.100 0.135 0.000 0.632 355 G HN 0.863 nan 8.290 nan 0.000 0.533 356 G N -0.671 108.191 108.800 0.103 0.000 2.683 356 G HA2 0.607 4.361 3.960 -0.343 0.000 0.260 356 G HA3 0.607 4.361 3.960 -0.343 0.000 0.260 356 G C 1.381 176.350 174.900 0.114 0.000 1.238 356 G CA 0.962 46.116 45.100 0.090 0.000 0.934 356 G HN 1.276 nan 8.290 nan 0.000 0.534 357 A N -0.187 122.688 122.820 0.093 0.000 1.898 357 A HA 0.170 4.284 4.320 -0.343 0.000 0.216 357 A C 2.767 180.415 177.584 0.106 0.000 1.181 357 A CA 2.458 54.547 52.037 0.086 0.000 0.620 357 A CB -0.916 18.127 19.000 0.071 0.000 0.819 357 A HN 1.288 nan 8.150 nan 0.000 0.442 358 A N -0.595 122.317 122.820 0.153 0.000 1.865 358 A HA -0.217 3.897 4.320 -0.343 0.000 0.217 358 A C 2.044 179.713 177.584 0.142 0.000 1.191 358 A CA 2.316 54.449 52.037 0.159 0.000 0.623 358 A CB -1.049 18.096 19.000 0.242 0.000 0.826 358 A HN 0.729 nan 8.150 nan 0.000 0.444 359 H N 0.052 119.157 119.070 0.058 0.000 2.280 359 H HA -0.191 4.158 4.556 -0.344 0.000 0.294 359 H C 2.062 177.405 175.328 0.026 0.000 1.064 359 H CA 2.448 58.518 56.048 0.037 0.000 1.208 359 H CB -0.386 29.399 29.762 0.038 0.000 1.365 359 H HN 0.450 nan 8.280 nan 0.000 0.511 360 K N -0.296 120.099 120.400 -0.008 0.000 2.127 360 K HA -0.237 3.877 4.320 -0.343 0.000 0.212 360 K C 1.889 178.444 176.600 -0.076 0.000 1.050 360 K CA 2.182 58.422 56.287 -0.078 0.000 0.929 360 K CB -0.336 32.169 32.500 0.009 0.000 0.715 360 K HN 0.582 nan 8.250 nan 0.000 0.457 361 D N -1.331 119.052 120.400 -0.028 0.000 2.349 361 D HA -0.042 4.392 4.640 -0.343 0.000 0.224 361 D C 1.178 177.457 176.300 -0.035 0.000 1.029 361 D CA 1.007 54.993 54.000 -0.024 0.000 0.879 361 D CB 0.288 41.089 40.800 0.001 0.000 0.906 361 D HN 0.480 nan 8.370 nan 0.000 0.528 362 G N 2.374 111.142 108.800 -0.055 0.000 4.430 362 G HA2 -0.509 3.245 3.960 -0.343 0.000 0.332 362 G HA3 -0.509 3.245 3.960 -0.343 0.000 0.332 362 G C 1.254 176.139 174.900 -0.025 0.000 1.338 362 G CA 0.889 45.958 45.100 -0.051 0.000 1.024 362 G HN 0.385 nan 8.290 nan 0.000 0.750 363 K N -0.337 120.049 120.400 -0.023 0.000 2.804 363 K HA -0.275 3.839 4.320 -0.343 0.000 0.201 363 K C 1.347 177.931 176.600 -0.026 0.000 0.908 363 K CA 1.967 58.242 56.287 -0.020 0.000 0.855 363 K CB -0.572 31.919 32.500 -0.015 0.000 1.395 363 K HN 0.525 nan 8.250 nan 0.000 0.537 364 L N 1.232 122.432 121.223 -0.038 0.000 2.334 364 L HA 0.121 4.255 4.340 -0.343 0.000 0.277 364 L C -0.287 176.555 176.870 -0.045 0.000 1.075 364 L CA 0.194 54.990 54.840 -0.072 0.000 0.804 364 L CB 1.262 43.233 42.059 -0.147 0.000 1.174 364 L HN 0.080 nan 8.230 nan 0.000 0.438 365 Q N 3.905 123.676 119.800 -0.049 0.000 2.553 365 Q HA 0.435 4.569 4.340 -0.343 0.000 0.293 365 Q C -0.884 175.106 176.000 -0.016 0.000 1.038 365 Q CA -0.894 54.902 55.803 -0.011 0.000 0.777 365 Q CB 1.908 30.649 28.738 0.006 0.000 1.487 365 Q HN 0.550 nan 8.270 nan 0.000 0.426 366 I N 1.156 121.733 120.570 0.012 0.000 2.683 366 I HA 0.072 4.036 4.170 -0.343 0.000 0.286 366 I C 1.194 177.335 176.117 0.040 0.000 1.175 366 I CA 1.879 63.194 61.300 0.025 0.000 1.429 366 I CB 0.037 38.058 38.000 0.035 0.000 1.371 366 I HN 1.046 nan 8.210 nan 0.000 0.569 367 G N 4.610 113.452 108.800 0.070 0.000 2.213 367 G HA2 -0.207 3.547 3.960 -0.343 0.000 0.226 367 G HA3 -0.207 3.547 3.960 -0.343 0.000 0.226 367 G C -0.061 174.952 174.900 0.189 0.000 0.992 367 G CA -0.448 44.723 45.100 0.117 0.000 0.632 367 G HN 0.595 nan 8.290 nan 0.000 0.511 368 D N 0.934 121.390 120.400 0.093 0.000 2.414 368 D HA 0.438 4.872 4.640 -0.343 0.000 0.242 368 D C 0.531 176.852 176.300 0.036 0.000 1.129 368 D CA 0.315 54.345 54.000 0.050 0.000 0.885 368 D CB 0.975 41.746 40.800 -0.047 0.000 1.198 368 D HN 0.436 nan 8.370 nan 0.000 0.437 369 K N 2.756 123.134 120.400 -0.037 0.000 2.248 369 K HA 0.254 4.368 4.320 -0.343 0.000 0.281 369 K C -0.540 175.942 176.600 -0.197 0.000 1.054 369 K CA -0.563 55.555 56.287 -0.282 0.000 0.903 369 K CB 0.452 32.772 32.500 -0.300 0.000 1.077 369 K HN 0.405 nan 8.250 nan 0.000 0.474 370 L N 6.481 127.581 121.223 -0.206 0.000 2.367 370 L HA 0.091 4.225 4.340 -0.343 0.000 0.275 370 L C 0.944 177.757 176.870 -0.095 0.000 1.129 370 L CA -0.123 54.648 54.840 -0.117 0.000 0.839 370 L CB 0.760 42.783 42.059 -0.060 0.000 1.133 370 L HN 0.809 nan 8.230 nan 0.000 0.453 371 L N 3.119 124.309 121.223 -0.055 0.000 2.433 371 L HA 0.418 4.552 4.340 -0.343 0.000 0.200 371 L C 0.546 177.406 176.870 -0.017 0.000 1.059 371 L CA 0.271 55.087 54.840 -0.040 0.000 0.835 371 L CB 0.174 42.215 42.059 -0.031 0.000 1.076 371 L HN 0.716 nan 8.230 nan 0.000 0.481 372 A N -0.668 122.153 122.820 0.002 0.000 2.612 372 A HA 0.689 4.803 4.320 -0.343 0.000 0.293 372 A C -1.634 175.979 177.584 0.048 0.000 1.075 372 A CA -0.385 51.663 52.037 0.018 0.000 0.680 372 A CB 1.715 20.720 19.000 0.008 0.000 1.279 372 A HN -0.209 nan 8.150 nan 0.000 0.411 373 V N 2.384 122.331 119.914 0.055 0.000 2.409 373 V HA 0.374 4.288 4.120 -0.343 0.000 0.290 373 V C -0.386 175.759 176.094 0.085 0.000 1.017 373 V CA -0.831 61.521 62.300 0.087 0.000 0.841 373 V CB 1.157 33.025 31.823 0.076 0.000 1.003 373 V HN 0.922 nan 8.190 nan 0.000 0.426 374 N N 2.464 121.243 118.700 0.132 0.000 2.686 374 N HA -0.196 4.338 4.740 -0.343 0.000 0.261 374 N C 0.747 176.271 175.510 0.024 0.000 1.001 374 N CA 1.184 54.297 53.050 0.104 0.000 0.764 374 N CB -0.859 37.702 38.487 0.124 0.000 0.898 374 N HN 0.977 nan 8.380 nan 0.000 0.544 375 S N -1.565 114.135 115.700 -0.001 0.000 3.252 375 S HA -0.204 4.060 4.470 -0.343 0.000 0.349 375 S C 0.284 174.880 174.600 -0.007 0.000 0.899 375 S CA 0.734 58.924 58.200 -0.016 0.000 1.273 375 S CB -1.142 62.031 63.200 -0.046 0.000 0.868 375 S HN 0.665 nan 8.310 nan 0.000 0.472 376 V N 0.968 120.886 119.914 0.007 0.000 2.328 376 V HA 0.561 4.475 4.120 -0.343 0.000 0.278 376 V C 0.862 176.959 176.094 0.004 0.000 1.021 376 V CA -1.199 61.104 62.300 0.005 0.000 0.838 376 V CB 0.610 32.439 31.823 0.011 0.000 0.999 376 V HN 0.544 nan 8.190 nan 0.000 0.447 377 C N 5.866 125.164 119.300 -0.002 0.000 2.634 377 C HA 0.393 4.647 4.460 -0.343 0.000 0.418 377 C C 1.421 176.409 174.990 -0.004 0.000 1.373 377 C CA 0.080 59.096 59.018 -0.005 0.000 1.756 377 C CB -0.854 26.881 27.740 -0.007 0.000 2.589 377 C HN 1.012 nan 8.230 nan 0.000 0.602 378 L N 4.034 125.252 121.223 -0.009 0.000 2.766 378 L HA 0.184 4.318 4.340 -0.343 0.000 0.242 378 L C 2.062 178.919 176.870 -0.021 0.000 1.136 378 L CA 0.100 54.934 54.840 -0.011 0.000 0.933 378 L CB -0.519 41.535 42.059 -0.009 0.000 1.241 378 L HN 0.784 nan 8.230 nan 0.000 0.522 379 E N 2.537 122.724 120.200 -0.023 0.000 2.136 379 E HA -0.259 3.885 4.350 -0.343 0.000 0.208 379 E C 0.927 177.519 176.600 -0.014 0.000 1.035 379 E CA 2.162 58.546 56.400 -0.026 0.000 0.838 379 E CB 0.209 29.899 29.700 -0.016 0.000 0.748 379 E HN 0.481 nan 8.360 nan 0.000 0.459 380 E N -0.825 119.375 120.200 -0.001 0.000 2.759 380 E HA 0.491 4.635 4.350 -0.343 0.000 0.318 380 E C -0.803 175.806 176.600 0.015 0.000 1.093 380 E CA 0.106 56.513 56.400 0.012 0.000 0.762 380 E CB 0.408 30.117 29.700 0.014 0.000 1.543 380 E HN 0.375 nan 8.360 nan 0.000 0.381 381 V N -2.031 117.895 119.914 0.020 0.000 3.141 381 V HA 0.933 4.847 4.120 -0.343 0.000 0.312 381 V C 0.644 176.760 176.094 0.037 0.000 1.157 381 V CA -0.342 61.970 62.300 0.020 0.000 1.041 381 V CB 1.246 33.074 31.823 0.009 0.000 1.071 381 V HN 0.853 nan 8.190 nan 0.000 0.441 382 T N -1.962 112.614 114.554 0.037 0.000 2.860 382 T HA 0.194 4.338 4.350 -0.343 0.000 0.299 382 T C 0.948 175.695 174.700 0.078 0.000 1.045 382 T CA 1.055 63.193 62.100 0.063 0.000 1.071 382 T CB 0.369 69.269 68.868 0.053 0.000 0.985 382 T HN 1.063 nan 8.240 nan 0.000 0.537 383 H N 0.602 119.684 119.070 0.021 0.000 2.352 383 H HA -0.085 4.266 4.556 -0.342 0.000 0.299 383 H C 2.015 177.351 175.328 0.013 0.000 1.097 383 H CA 2.414 58.474 56.048 0.021 0.000 1.311 383 H CB -0.030 29.747 29.762 0.024 0.000 1.377 383 H HN 0.802 nan 8.280 nan 0.000 0.504 384 E N 0.146 120.337 120.200 -0.016 0.000 2.106 384 E HA -0.159 3.985 4.350 -0.343 0.000 0.192 384 E C 2.153 178.703 176.600 -0.084 0.000 0.984 384 E CA 1.063 57.419 56.400 -0.074 0.000 0.806 384 E CB -0.030 29.673 29.700 0.005 0.000 0.750 384 E HN 0.690 nan 8.360 nan 0.000 0.458 385 E N 0.737 120.910 120.200 -0.045 0.000 2.110 385 E HA -0.164 3.980 4.350 -0.343 0.000 0.193 385 E C 2.031 178.597 176.600 -0.056 0.000 0.988 385 E CA 0.955 57.334 56.400 -0.036 0.000 0.804 385 E CB -0.060 29.633 29.700 -0.012 0.000 0.745 385 E HN 0.193 nan 8.360 nan 0.000 0.458 386 A N 0.625 123.396 122.820 -0.082 0.000 1.930 386 A HA -0.113 4.001 4.320 -0.343 0.000 0.217 386 A C 2.429 179.939 177.584 -0.123 0.000 1.175 386 A CA 0.919 52.906 52.037 -0.084 0.000 0.627 386 A CB -0.429 18.524 19.000 -0.078 0.000 0.815 386 A HN 0.102 nan 8.150 nan 0.000 0.443 387 V N -0.215 119.576 119.914 -0.205 0.000 2.237 387 V HA -0.237 3.677 4.120 -0.343 0.000 0.245 387 V C 2.742 178.767 176.094 -0.115 0.000 1.046 387 V CA 2.534 64.718 62.300 -0.194 0.000 1.007 387 V CB -1.478 30.211 31.823 -0.223 0.000 0.638 387 V HN 0.581 nan 8.190 nan 0.000 0.445 388 T N 0.736 115.237 114.554 -0.089 0.000 2.684 388 T HA -0.218 3.926 4.350 -0.343 0.000 0.267 388 T C 2.051 176.723 174.700 -0.046 0.000 1.036 388 T CA 1.739 63.804 62.100 -0.058 0.000 1.148 388 T CB -0.573 68.270 68.868 -0.042 0.000 0.863 388 T HN 0.574 nan 8.240 nan 0.000 0.436 389 A N 0.791 123.586 122.820 -0.040 0.000 2.024 389 A HA -0.001 4.114 4.320 -0.343 0.000 0.220 389 A C 2.161 179.736 177.584 -0.015 0.000 1.164 389 A CA 1.259 53.284 52.037 -0.020 0.000 0.643 389 A CB -0.696 18.297 19.000 -0.012 0.000 0.806 389 A HN 0.517 nan 8.150 nan 0.000 0.451 390 L N -1.924 119.276 121.223 -0.039 0.000 2.529 390 L HA 0.075 4.209 4.340 -0.343 0.000 0.223 390 L C 2.259 179.088 176.870 -0.068 0.000 1.113 390 L CA 0.510 55.322 54.840 -0.047 0.000 0.861 390 L CB 0.027 42.035 42.059 -0.084 0.000 1.012 390 L HN 0.258 nan 8.230 nan 0.000 0.461 391 K N 0.077 120.438 120.400 -0.066 0.000 2.202 391 K HA 0.074 4.188 4.320 -0.343 0.000 0.201 391 K C 0.428 177.001 176.600 -0.045 0.000 1.051 391 K CA 0.488 56.736 56.287 -0.064 0.000 0.977 391 K CB 0.167 32.629 32.500 -0.063 0.000 0.792 391 K HN 0.283 nan 8.250 nan 0.000 0.469 392 N N 1.835 120.515 118.700 -0.033 0.000 3.331 392 N HA 0.024 4.558 4.740 -0.343 0.000 0.303 392 N C -1.353 174.151 175.510 -0.009 0.000 1.326 392 N CA -0.130 52.906 53.050 -0.023 0.000 1.207 392 N CB 0.658 39.134 38.487 -0.019 0.000 1.477 392 N HN 0.073 nan 8.380 nan 0.000 0.541 393 T N -2.235 112.313 114.554 -0.011 0.000 3.335 393 T HA 0.226 4.370 4.350 -0.343 0.000 0.321 393 T C 0.529 175.221 174.700 -0.014 0.000 0.960 393 T CA -0.989 61.117 62.100 0.010 0.000 1.034 393 T CB 0.819 69.710 68.868 0.037 0.000 1.040 393 T HN 0.200 nan 8.240 nan 0.000 0.454 394 S N 2.760 118.441 115.700 -0.032 0.000 3.668 394 S HA -0.148 4.116 4.470 -0.343 0.000 0.282 394 S C 0.911 175.423 174.600 -0.147 0.000 1.613 394 S CA 0.664 58.799 58.200 -0.108 0.000 1.250 394 S CB -0.194 62.921 63.200 -0.142 0.000 0.694 394 S HN 0.723 nan 8.310 nan 0.000 0.416 395 D N 0.122 120.330 120.400 -0.320 0.000 2.264 395 D HA 0.083 4.517 4.640 -0.343 0.000 0.208 395 D C 0.155 176.381 176.300 -0.124 0.000 0.966 395 D CA 0.886 54.704 54.000 -0.303 0.000 0.864 395 D CB -0.221 40.288 40.800 -0.484 0.000 0.933 395 D HN 0.502 nan 8.370 nan 0.000 0.499 396 F N 0.767 120.698 119.950 -0.031 0.000 2.408 396 F HA 0.383 4.701 4.527 -0.348 0.000 0.344 396 F C 0.211 175.973 175.800 -0.064 0.000 1.112 396 F CA -0.968 56.989 58.000 -0.071 0.000 1.096 396 F CB 1.617 40.578 39.000 -0.066 0.000 1.129 396 F HN -0.404 nan 8.300 nan 0.000 0.486 397 V N 3.322 123.277 119.914 0.068 0.000 2.808 397 V HA 0.306 4.221 4.120 -0.343 0.000 0.308 397 V C -1.256 174.800 176.094 -0.063 0.000 1.099 397 V CA -1.215 61.115 62.300 0.049 0.000 0.920 397 V CB 1.980 33.849 31.823 0.077 0.000 1.014 397 V HN 0.494 nan 8.190 nan 0.000 0.425 398 Y N 3.981 124.322 120.300 0.070 0.000 2.331 398 Y HA 0.681 5.233 4.550 0.004 0.000 0.338 398 Y C 0.013 175.940 175.900 0.045 0.000 0.992 398 Y CA -0.549 57.579 58.100 0.046 0.000 1.121 398 Y CB 1.644 40.123 38.460 0.032 0.000 1.184 398 Y HN 0.420 nan 8.280 nan 0.000 0.469 399 L N 5.093 126.417 121.223 0.167 0.000 2.317 399 L HA 0.390 4.524 4.340 -0.343 0.000 0.281 399 L C -0.167 176.746 176.870 0.072 0.000 1.024 399 L CA -1.095 53.810 54.840 0.107 0.000 0.810 399 L CB 1.739 43.840 42.059 0.070 0.000 1.240 399 L HN 0.768 nan 8.230 nan 0.000 0.427 400 K N 0.000 120.427 120.400 0.046 0.000 2.780 400 K HA 0.000 4.114 4.320 -0.343 0.000 0.191 400 K CA 0.000 56.296 56.287 0.016 0.000 0.838 400 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543