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 2g2l_1_A DATA FIRST_RESID 316 DATA SEQUENCE KIMEIKLIKG PKGLGFSIAG GVGNQHIPGD NSIYVTKIIE GGAAHKDGKL DATA SEQUENCE QIGDKLLAVN SVCLEEVTHE EAVTALKNTS DFVYLKVAKP 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 316 K HA 0.000 nan 4.320 nan 0.000 0.191 316 K C 0.000 176.597 176.600 -0.005 0.000 0.988 316 K CA 0.000 56.288 56.287 0.001 0.000 0.838 316 K CB 0.000 32.501 32.500 0.002 0.000 1.064 317 I N 3.686 124.253 120.570 -0.006 0.000 2.496 317 I HA 0.490 4.655 4.170 -0.008 0.000 0.285 317 I C 0.756 176.865 176.117 -0.014 0.000 1.080 317 I CA -0.342 60.950 61.300 -0.014 0.000 1.404 317 I CB 1.159 39.154 38.000 -0.008 0.000 1.403 317 I HN 0.872 nan 8.210 nan 0.000 0.539 318 M N 5.029 124.610 119.600 -0.031 0.000 2.690 318 M HA 0.596 5.071 4.480 -0.008 0.000 0.302 318 M C -1.333 174.938 176.300 -0.048 0.000 1.234 318 M CA -0.773 54.511 55.300 -0.027 0.000 0.853 318 M CB 2.177 34.763 32.600 -0.023 0.000 1.748 318 M HN 0.305 nan 8.290 nan 0.000 0.469 319 E N 2.097 122.289 120.200 -0.014 0.000 2.197 319 E HA 0.594 4.939 4.350 -0.008 0.000 0.281 319 E C -1.310 175.275 176.600 -0.025 0.000 0.995 319 E CA -0.476 55.921 56.400 -0.006 0.000 0.808 319 E CB 2.144 31.933 29.700 0.147 0.000 1.093 319 E HN 0.601 nan 8.360 nan 0.000 0.394 320 I N 2.686 123.198 120.570 -0.097 0.000 2.447 320 I HA 0.242 4.407 4.170 -0.008 0.000 0.287 320 I C -0.425 175.708 176.117 0.026 0.000 1.023 320 I CA -0.602 60.674 61.300 -0.040 0.000 1.083 320 I CB 1.587 39.537 38.000 -0.083 0.000 1.245 320 I HN 0.167 nan 8.210 nan 0.000 0.434 321 K N 7.119 127.578 120.400 0.098 0.000 2.307 321 K HA 0.755 5.070 4.320 -0.008 0.000 0.263 321 K C -1.202 175.481 176.600 0.139 0.000 0.973 321 K CA -0.488 55.895 56.287 0.161 0.000 0.846 321 K CB 1.906 34.505 32.500 0.165 0.000 1.100 321 K HN 0.427 nan 8.250 nan 0.000 0.438 322 L N 3.395 124.716 121.223 0.163 0.000 2.333 322 L HA 0.599 4.934 4.340 -0.008 0.000 0.263 322 L C -0.623 176.338 176.870 0.151 0.000 1.014 322 L CA -1.078 53.844 54.840 0.138 0.000 0.820 322 L CB 1.945 44.077 42.059 0.122 0.000 1.352 322 L HN 0.481 nan 8.230 nan 0.000 0.421 323 I N 1.645 122.266 120.570 0.085 0.000 2.390 323 I HA 0.261 4.426 4.170 -0.008 0.000 0.283 323 I C 0.048 176.144 176.117 -0.034 0.000 1.016 323 I CA -0.614 60.676 61.300 -0.016 0.000 1.151 323 I CB 1.477 39.451 38.000 -0.043 0.000 1.293 323 I HN 0.521 nan 8.210 nan 0.000 0.458 324 K N 4.012 124.378 120.400 -0.057 0.000 2.559 324 K HA 0.155 4.470 4.320 -0.008 0.000 0.279 324 K C 0.383 176.945 176.600 -0.063 0.000 0.967 324 K CA 0.437 56.693 56.287 -0.051 0.000 1.000 324 K CB 0.572 33.029 32.500 -0.072 0.000 0.890 324 K HN 0.811 nan 8.250 nan 0.000 0.501 325 G N 2.772 111.549 108.800 -0.039 0.000 3.075 325 G HA2 0.365 4.320 3.960 -0.008 0.000 0.253 325 G HA3 0.365 4.320 3.960 -0.008 0.000 0.253 325 G C -2.059 172.819 174.900 -0.036 0.000 1.353 325 G CA -0.986 44.094 45.100 -0.034 0.000 1.051 325 G HN 0.533 nan 8.290 nan 0.000 0.553 326 P HA 0.101 nan 4.420 nan 0.000 0.222 326 P C 1.080 178.365 177.300 -0.024 0.000 1.153 326 P CA 0.748 63.832 63.100 -0.026 0.000 0.798 326 P CB 0.345 32.034 31.700 -0.019 0.000 0.796 327 K N 0.220 120.609 120.400 -0.018 0.000 2.551 327 K HA 0.290 4.605 4.320 -0.008 0.000 0.204 327 K C 1.142 177.721 176.600 -0.036 0.000 1.033 327 K CA 0.474 56.749 56.287 -0.020 0.000 1.187 327 K CB -0.350 32.147 32.500 -0.005 0.000 0.900 327 K HN 0.180 nan 8.250 nan 0.000 0.499 328 G N 1.300 110.073 108.800 -0.044 0.000 2.598 328 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.244 328 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.244 328 G C 0.629 175.495 174.900 -0.058 0.000 1.302 328 G CA -0.246 44.814 45.100 -0.067 0.000 0.903 328 G HN 0.241 nan 8.290 nan 0.000 0.575 329 L N 1.481 122.641 121.223 -0.105 0.000 2.291 329 L HA 0.299 4.634 4.340 -0.008 0.000 0.214 329 L C 2.282 179.179 176.870 0.045 0.000 1.120 329 L CA 1.397 56.206 54.840 -0.052 0.000 0.799 329 L CB -0.552 41.414 42.059 -0.154 0.000 0.925 329 L HN 2.219 nan 8.230 nan 0.000 0.446 330 G N 0.474 109.257 108.800 -0.028 0.000 2.255 330 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.239 330 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.239 330 G C -0.214 174.819 174.900 0.221 0.000 1.083 330 G CA 0.074 45.227 45.100 0.088 0.000 0.826 330 G HN 0.353 nan 8.290 nan 0.000 0.493 331 F N -1.922 118.030 119.950 0.003 0.000 2.744 331 F HA 0.790 5.311 4.527 -0.011 0.000 0.311 331 F C -0.510 175.288 175.800 -0.003 0.000 1.144 331 F CA -0.962 57.037 58.000 -0.001 0.000 0.938 331 F CB 0.546 39.545 39.000 -0.002 0.000 1.292 331 F HN 0.235 nan 8.300 nan 0.000 0.444 332 S N 1.821 117.677 115.700 0.261 0.000 2.607 332 S HA 0.888 5.353 4.470 -0.008 0.000 0.303 332 S C -0.637 174.117 174.600 0.256 0.000 1.086 332 S CA -0.657 57.628 58.200 0.142 0.000 0.995 332 S CB 1.857 65.111 63.200 0.089 0.000 1.084 332 S HN 0.854 nan 8.310 nan 0.000 0.507 333 I N -1.171 119.510 120.570 0.185 0.000 2.846 333 I HA 1.023 5.188 4.170 -0.008 0.000 0.307 333 I C -0.437 175.815 176.117 0.225 0.000 1.053 333 I CA -1.187 60.227 61.300 0.190 0.000 1.050 333 I CB 1.843 39.943 38.000 0.167 0.000 1.239 333 I HN 0.688 nan 8.210 nan 0.000 0.439 334 A N 2.288 125.189 122.820 0.136 0.000 2.530 334 A HA 1.041 5.356 4.320 -0.008 0.000 0.288 334 A C 0.031 177.726 177.584 0.185 0.000 1.172 334 A CA -0.344 51.775 52.037 0.136 0.000 0.733 334 A CB 0.897 19.899 19.000 0.004 0.000 1.320 334 A HN 2.125 nan 8.150 nan 0.000 0.419 335 G N -1.403 107.513 108.800 0.193 0.000 2.500 335 G HA2 0.612 4.567 3.960 -0.008 0.000 0.209 335 G HA3 0.612 4.567 3.960 -0.008 0.000 0.209 335 G C 0.864 175.887 174.900 0.205 0.000 1.283 335 G CA 0.579 45.820 45.100 0.236 0.000 0.960 335 G HN 3.113 nan 8.290 nan 0.000 0.528 336 G N -2.800 106.092 108.800 0.153 0.000 2.576 336 G HA2 0.399 4.354 3.960 -0.008 0.000 0.686 336 G HA3 0.399 4.354 3.960 -0.008 0.000 0.686 336 G C -0.189 174.767 174.900 0.092 0.000 1.242 336 G CA 0.266 45.438 45.100 0.121 0.000 0.819 336 G HN 2.000 nan 8.290 nan 0.000 0.655 337 V N 1.908 121.862 119.914 0.067 0.000 2.555 337 V HA 0.312 4.427 4.120 -0.008 0.000 0.299 337 V C 2.007 178.133 176.094 0.053 0.000 1.012 337 V CA 2.407 64.739 62.300 0.053 0.000 1.180 337 V CB 0.297 32.144 31.823 0.040 0.000 0.887 337 V HN 2.817 nan 8.190 nan 0.000 0.476 338 G N 4.398 113.225 108.800 0.044 0.000 2.176 338 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.253 338 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.253 338 G C 0.200 175.118 174.900 0.030 0.000 0.979 338 G CA 0.307 45.428 45.100 0.034 0.000 0.641 338 G HN 0.934 nan 8.290 nan 0.000 0.530 339 N N 0.337 119.061 118.700 0.040 0.000 2.646 339 N HA 0.235 4.970 4.740 -0.008 0.000 0.296 339 N C 0.136 175.681 175.510 0.059 0.000 1.886 339 N CA -0.215 52.848 53.050 0.022 0.000 0.855 339 N CB 0.305 38.782 38.487 -0.017 0.000 1.336 339 N HN 0.478 nan 8.380 nan 0.000 0.496 340 Q N 0.243 120.081 119.800 0.062 0.000 2.263 340 Q HA -0.059 4.276 4.340 -0.008 0.000 0.289 340 Q C 0.421 176.485 176.000 0.107 0.000 1.061 340 Q CA 0.406 56.265 55.803 0.094 0.000 0.927 340 Q CB 0.837 29.612 28.738 0.061 0.000 1.154 340 Q HN 0.544 nan 8.270 nan 0.000 0.378 341 H N 3.070 122.189 119.070 0.081 0.000 2.448 341 H HA 0.192 4.742 4.556 -0.009 0.000 0.292 341 H C -0.132 175.177 175.328 -0.032 0.000 1.035 341 H CA 0.890 56.963 56.048 0.042 0.000 1.349 341 H CB 0.553 30.394 29.762 0.132 0.000 1.425 341 H HN 0.481 nan 8.280 nan 0.000 0.539 342 I N 1.405 121.953 120.570 -0.036 0.000 2.545 342 I HA 0.305 4.470 4.170 -0.008 0.000 0.292 342 I C -2.491 173.619 176.117 -0.011 0.000 1.040 342 I CA -2.635 58.604 61.300 -0.102 0.000 1.068 342 I CB 2.501 40.445 38.000 -0.093 0.000 1.251 342 I HN -0.010 nan 8.210 nan 0.000 0.424 343 P HA 0.145 nan 4.420 nan 0.000 0.267 343 P C 0.716 178.025 177.300 0.014 0.000 1.209 343 P CA 0.628 63.724 63.100 -0.007 0.000 0.763 343 P CB 0.638 32.325 31.700 -0.022 0.000 0.816 344 G N 2.104 110.921 108.800 0.029 0.000 2.213 344 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.226 344 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.226 344 G C -0.120 174.814 174.900 0.057 0.000 0.992 344 G CA -0.212 44.909 45.100 0.035 0.000 0.632 344 G HN 0.585 nan 8.290 nan 0.000 0.511 345 D N 0.480 120.931 120.400 0.084 0.000 2.471 345 D HA 0.468 5.103 4.640 -0.008 0.000 0.245 345 D C 0.701 177.093 176.300 0.154 0.000 1.116 345 D CA -0.704 53.376 54.000 0.132 0.000 0.853 345 D CB 0.499 41.422 40.800 0.205 0.000 1.123 345 D HN -0.022 nan 8.370 nan 0.000 0.540 346 N N 1.168 119.932 118.700 0.107 0.000 2.449 346 N HA 0.002 4.737 4.740 -0.008 0.000 0.191 346 N C 0.011 175.566 175.510 0.075 0.000 1.161 346 N CA 0.106 53.210 53.050 0.090 0.000 0.863 346 N CB 0.292 38.812 38.487 0.055 0.000 0.980 346 N HN 0.242 nan 8.380 nan 0.000 0.458 347 S N 0.662 116.402 115.700 0.067 0.000 2.614 347 S HA 0.297 4.762 4.470 -0.008 0.000 0.265 347 S C 0.512 175.010 174.600 -0.169 0.000 1.303 347 S CA -0.433 57.696 58.200 -0.118 0.000 1.000 347 S CB 1.190 64.200 63.200 -0.316 0.000 0.935 347 S HN 0.023 nan 8.310 nan 0.000 0.551 348 I N 1.868 122.268 120.570 -0.283 0.000 2.353 348 I HA 0.373 4.538 4.170 -0.008 0.000 0.293 348 I C -0.781 175.092 176.117 -0.407 0.000 0.992 348 I CA -0.274 60.918 61.300 -0.180 0.000 1.268 348 I CB -0.119 37.827 38.000 -0.089 0.000 1.387 348 I HN 0.549 nan 8.210 nan 0.000 0.478 349 Y N 3.913 124.175 120.300 -0.063 0.000 2.512 349 Y HA 0.478 5.024 4.550 -0.006 0.000 0.348 349 Y C 0.045 175.867 175.900 -0.130 0.000 0.990 349 Y CA -0.889 57.127 58.100 -0.140 0.000 1.033 349 Y CB 2.153 40.431 38.460 -0.304 0.000 1.259 349 Y HN 0.193 nan 8.280 nan 0.000 0.461 350 V N 1.964 121.917 119.914 0.065 0.000 2.407 350 V HA 0.254 4.369 4.120 -0.008 0.000 0.278 350 V C 0.464 176.572 176.094 0.023 0.000 1.037 350 V CA 0.276 62.588 62.300 0.021 0.000 0.900 350 V CB 1.157 32.900 31.823 -0.133 0.000 0.983 350 V HN 1.050 nan 8.190 nan 0.000 0.459 351 T N 0.676 115.259 114.554 0.047 0.000 2.958 351 T HA 0.296 4.641 4.350 -0.008 0.000 0.256 351 T C 0.334 175.064 174.700 0.051 0.000 0.983 351 T CA -0.146 61.971 62.100 0.028 0.000 0.924 351 T CB 0.357 69.233 68.868 0.012 0.000 1.136 351 T HN 0.435 nan 8.240 nan 0.000 0.506 352 K N 1.105 121.552 120.400 0.078 0.000 2.553 352 K HA 0.494 4.809 4.320 -0.008 0.000 0.250 352 K C -1.777 174.876 176.600 0.089 0.000 0.953 352 K CA -0.831 55.492 56.287 0.061 0.000 0.800 352 K CB 1.747 34.277 32.500 0.050 0.000 1.243 352 K HN 0.022 nan 8.250 nan 0.000 0.435 353 I N 5.662 126.255 120.570 0.039 0.000 2.331 353 I HA 0.299 4.464 4.170 -0.008 0.000 0.292 353 I C 0.446 176.554 176.117 -0.014 0.000 0.998 353 I CA -0.864 60.462 61.300 0.043 0.000 1.267 353 I CB 1.096 39.091 38.000 -0.008 0.000 1.386 353 I HN 0.608 nan 8.210 nan 0.000 0.476 354 I N 4.544 125.132 120.570 0.031 0.000 2.321 354 I HA 0.327 4.492 4.170 -0.008 0.000 0.291 354 I C 0.739 176.856 176.117 0.000 0.000 0.998 354 I CA -0.444 60.857 61.300 0.002 0.000 1.227 354 I CB 1.235 39.254 38.000 0.031 0.000 1.368 354 I HN 0.846 nan 8.210 nan 0.000 0.466 355 E N 4.781 124.937 120.200 -0.072 0.000 3.661 355 E HA 0.010 4.355 4.350 -0.008 0.000 0.262 355 E C 1.266 178.029 176.600 0.271 0.000 0.817 355 E CA 0.857 57.269 56.400 0.020 0.000 0.977 355 E CB -1.346 28.367 29.700 0.023 0.000 0.854 355 E HN 1.772 nan 8.360 nan 0.000 0.566 356 G N 1.588 110.880 108.800 0.819 0.000 2.166 356 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.260 356 G HA3 -0.031 3.924 3.960 -0.008 0.000 0.260 356 G C 1.033 176.025 174.900 0.154 0.000 0.986 356 G CA 0.929 46.204 45.100 0.292 0.000 0.683 356 G HN 1.878 nan 8.290 nan 0.000 0.527 357 G N -1.198 107.717 108.800 0.191 0.000 2.653 357 G HA2 0.630 4.585 3.960 -0.008 0.000 0.265 357 G HA3 0.630 4.585 3.960 -0.008 0.000 0.265 357 G C 1.432 176.399 174.900 0.113 0.000 1.237 357 G CA 0.941 46.113 45.100 0.119 0.000 0.946 357 G HN 1.287 nan 8.290 nan 0.000 0.522 358 A N 0.499 123.370 122.820 0.086 0.000 1.852 358 A HA -0.042 4.273 4.320 -0.008 0.000 0.217 358 A C 2.869 180.518 177.584 0.109 0.000 1.215 358 A CA 3.528 55.612 52.037 0.079 0.000 0.641 358 A CB -1.306 17.736 19.000 0.070 0.000 0.838 358 A HN 1.648 nan 8.150 nan 0.000 0.450 359 A N -1.503 121.417 122.820 0.168 0.000 1.927 359 A HA -0.308 4.007 4.320 -0.008 0.000 0.220 359 A C 2.131 179.806 177.584 0.152 0.000 1.185 359 A CA 2.284 54.418 52.037 0.161 0.000 0.639 359 A CB -1.110 18.035 19.000 0.241 0.000 0.820 359 A HN 0.876 nan 8.150 nan 0.000 0.451 360 H N -0.751 118.352 119.070 0.054 0.000 2.284 360 H HA -0.078 4.475 4.556 -0.006 0.000 0.304 360 H C 2.208 177.551 175.328 0.025 0.000 1.069 360 H CA 1.572 57.640 56.048 0.034 0.000 1.327 360 H CB -0.070 29.713 29.762 0.036 0.000 1.387 360 H HN 0.448 nan 8.280 nan 0.000 0.498 361 K N 0.353 120.670 120.400 -0.139 0.000 2.052 361 K HA -0.230 4.085 4.320 -0.008 0.000 0.215 361 K C 2.211 178.769 176.600 -0.069 0.000 1.053 361 K CA 2.029 58.218 56.287 -0.163 0.000 0.934 361 K CB -0.271 32.180 32.500 -0.081 0.000 0.717 361 K HN 0.444 nan 8.250 nan 0.000 0.450 362 D N -1.019 119.377 120.400 -0.007 0.000 2.104 362 D HA -0.188 4.447 4.640 -0.008 0.000 0.194 362 D C 1.396 177.700 176.300 0.008 0.000 0.994 362 D CA 2.079 56.085 54.000 0.010 0.000 0.830 362 D CB 0.018 40.837 40.800 0.031 0.000 0.959 362 D HN 0.443 nan 8.370 nan 0.000 0.452 363 G N 0.685 109.501 108.800 0.026 0.000 2.195 363 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.246 363 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.246 363 G C 1.308 176.223 174.900 0.026 0.000 0.984 363 G CA 0.712 45.837 45.100 0.041 0.000 0.633 363 G HN 0.466 nan 8.290 nan 0.000 0.525 364 K N -0.748 119.656 120.400 0.006 0.000 2.076 364 K HA 0.247 4.562 4.320 -0.008 0.000 0.204 364 K C 1.249 177.826 176.600 -0.038 0.000 1.051 364 K CA 0.519 56.798 56.287 -0.013 0.000 0.949 364 K CB 0.148 32.637 32.500 -0.019 0.000 0.726 364 K HN 0.348 nan 8.250 nan 0.000 0.443 365 L N 2.086 123.270 121.223 -0.064 0.000 2.426 365 L HA 0.010 4.345 4.340 -0.008 0.000 0.271 365 L C -0.714 176.100 176.870 -0.093 0.000 1.169 365 L CA 0.728 55.491 54.840 -0.128 0.000 0.836 365 L CB 0.638 42.553 42.059 -0.241 0.000 1.112 365 L HN 0.083 nan 8.230 nan 0.000 0.465 366 Q N 4.427 124.166 119.800 -0.101 0.000 2.305 366 Q HA 0.434 4.769 4.340 -0.008 0.000 0.271 366 Q C -0.815 175.153 176.000 -0.054 0.000 1.046 366 Q CA -0.864 54.905 55.803 -0.057 0.000 0.798 366 Q CB 2.206 30.925 28.738 -0.031 0.000 1.286 366 Q HN 0.573 nan 8.270 nan 0.000 0.435 367 I N 1.883 122.434 120.570 -0.032 0.000 3.089 367 I HA -0.252 3.913 4.170 -0.008 0.000 0.321 367 I C 1.263 177.385 176.117 0.009 0.000 1.222 367 I CA 1.917 63.212 61.300 -0.009 0.000 1.452 367 I CB -0.070 37.929 38.000 -0.001 0.000 1.321 367 I HN 1.118 nan 8.210 nan 0.000 0.539 368 G N 4.126 112.948 108.800 0.037 0.000 2.213 368 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.236 368 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.236 368 G C -0.046 174.951 174.900 0.162 0.000 0.991 368 G CA -0.348 44.797 45.100 0.075 0.000 0.629 368 G HN 0.604 nan 8.290 nan 0.000 0.517 369 D N 1.150 121.599 120.400 0.082 0.000 2.389 369 D HA 0.382 5.017 4.640 -0.008 0.000 0.247 369 D C 0.534 176.850 176.300 0.027 0.000 1.128 369 D CA 0.183 54.205 54.000 0.036 0.000 0.884 369 D CB 1.077 41.833 40.800 -0.074 0.000 1.194 369 D HN 0.271 nan 8.370 nan 0.000 0.441 370 K N 2.294 122.661 120.400 -0.055 0.000 2.249 370 K HA 0.260 4.575 4.320 -0.008 0.000 0.280 370 K C -0.478 175.985 176.600 -0.229 0.000 1.033 370 K CA -0.476 55.620 56.287 -0.320 0.000 0.946 370 K CB 0.587 32.939 32.500 -0.248 0.000 1.005 370 K HN 0.386 nan 8.250 nan 0.000 0.469 371 L N 6.583 127.660 121.223 -0.243 0.000 2.264 371 L HA 0.214 4.549 4.340 -0.008 0.000 0.289 371 L C 1.124 177.909 176.870 -0.141 0.000 1.044 371 L CA -0.357 54.384 54.840 -0.165 0.000 0.807 371 L CB 0.965 42.957 42.059 -0.111 0.000 1.192 371 L HN 0.650 nan 8.230 nan 0.000 0.425 372 L N 3.024 124.175 121.223 -0.118 0.000 2.357 372 L HA 0.390 4.725 4.340 -0.008 0.000 0.211 372 L C 0.731 177.568 176.870 -0.055 0.000 1.075 372 L CA 0.302 55.093 54.840 -0.083 0.000 0.830 372 L CB 0.121 42.139 42.059 -0.068 0.000 0.996 372 L HN 0.739 nan 8.230 nan 0.000 0.467 373 A N -0.461 122.318 122.820 -0.068 0.000 2.605 373 A HA 0.626 4.941 4.320 -0.008 0.000 0.294 373 A C -1.717 175.835 177.584 -0.053 0.000 1.062 373 A CA -0.396 51.623 52.037 -0.029 0.000 0.682 373 A CB 2.002 21.013 19.000 0.019 0.000 1.278 373 A HN -0.215 nan 8.150 nan 0.000 0.410 374 V N 2.032 121.957 119.914 0.018 0.000 2.569 374 V HA 0.562 4.677 4.120 -0.008 0.000 0.301 374 V C -0.569 175.611 176.094 0.144 0.000 1.044 374 V CA -0.379 61.951 62.300 0.051 0.000 0.874 374 V CB 1.212 33.063 31.823 0.048 0.000 1.002 374 V HN 1.192 nan 8.190 nan 0.000 0.424 375 N N 4.666 123.544 118.700 0.297 0.000 2.714 375 N HA -0.220 4.515 4.740 -0.008 0.000 0.252 375 N C 0.929 176.535 175.510 0.159 0.000 1.014 375 N CA 1.939 55.140 53.050 0.251 0.000 0.735 375 N CB -1.511 37.062 38.487 0.144 0.000 0.924 375 N HN 1.991 nan 8.380 nan 0.000 0.540 376 S N -4.661 111.163 115.700 0.206 0.000 3.119 376 S HA -0.296 4.169 4.470 -0.008 0.000 0.298 376 S C 0.231 174.873 174.600 0.070 0.000 1.294 376 S CA 1.153 59.423 58.200 0.116 0.000 1.091 376 S CB -1.906 61.329 63.200 0.058 0.000 1.271 376 S HN 0.380 nan 8.310 nan 0.000 0.693 377 V N 1.727 121.682 119.914 0.068 0.000 2.521 377 V HA 0.320 4.435 4.120 -0.008 0.000 0.286 377 V C 1.214 177.329 176.094 0.035 0.000 1.034 377 V CA -0.003 62.322 62.300 0.042 0.000 1.045 377 V CB 0.608 32.453 31.823 0.036 0.000 0.974 377 V HN 0.727 nan 8.190 nan 0.000 0.480 378 C N 6.734 126.047 119.300 0.022 0.000 2.369 378 C HA 0.488 4.943 4.460 -0.008 0.000 0.358 378 C C 1.108 176.098 174.990 -0.001 0.000 1.274 378 C CA -0.545 58.480 59.018 0.013 0.000 1.935 378 C CB -0.413 27.334 27.740 0.013 0.000 2.431 378 C HN 0.932 nan 8.230 nan 0.000 0.545 379 L N 4.422 125.637 121.223 -0.013 0.000 2.857 379 L HA 0.294 4.629 4.340 -0.008 0.000 0.249 379 L C 0.705 177.553 176.870 -0.036 0.000 1.172 379 L CA 0.301 55.125 54.840 -0.026 0.000 0.980 379 L CB -0.363 41.673 42.059 -0.038 0.000 1.299 379 L HN 0.720 nan 8.230 nan 0.000 0.535 380 E N 1.827 122.011 120.200 -0.027 0.000 2.167 380 E HA 0.137 4.482 4.350 -0.008 0.000 0.284 380 E C -0.335 176.258 176.600 -0.011 0.000 1.016 380 E CA -0.271 56.113 56.400 -0.027 0.000 0.817 380 E CB 0.871 30.558 29.700 -0.021 0.000 1.080 380 E HN 0.035 nan 8.360 nan 0.000 0.397 381 E N -0.310 119.886 120.200 -0.006 0.000 2.298 381 E HA -0.144 4.201 4.350 -0.008 0.000 0.235 381 E C -0.560 176.047 176.600 0.011 0.000 1.167 381 E CA 0.671 57.075 56.400 0.008 0.000 0.708 381 E CB -2.115 27.590 29.700 0.009 0.000 1.236 381 E HN 0.428 nan 8.360 nan 0.000 0.386 382 V N -3.100 116.822 119.914 0.013 0.000 3.158 382 V HA 0.866 4.981 4.120 -0.008 0.000 0.311 382 V C 0.677 176.791 176.094 0.033 0.000 1.181 382 V CA -0.295 62.015 62.300 0.016 0.000 1.054 382 V CB 2.175 34.002 31.823 0.006 0.000 1.085 382 V HN 0.261 nan 8.190 nan 0.000 0.446 383 T N -2.315 112.261 114.554 0.037 0.000 2.913 383 T HA 0.350 4.695 4.350 -0.008 0.000 0.287 383 T C 0.904 175.658 174.700 0.090 0.000 1.008 383 T CA 0.739 62.877 62.100 0.065 0.000 1.067 383 T CB 0.800 69.701 68.868 0.055 0.000 0.996 383 T HN 1.001 nan 8.240 nan 0.000 0.513 384 H N 1.738 120.820 119.070 0.020 0.000 2.272 384 H HA -0.201 4.354 4.556 -0.002 0.000 0.289 384 H C 1.832 177.167 175.328 0.011 0.000 1.100 384 H CA 2.908 58.968 56.048 0.019 0.000 1.209 384 H CB -0.233 29.544 29.762 0.025 0.000 1.348 384 H HN 0.893 nan 8.280 nan 0.000 0.481 385 E N 0.104 120.325 120.200 0.036 0.000 2.150 385 E HA -0.108 4.237 4.350 -0.008 0.000 0.193 385 E C 2.246 178.818 176.600 -0.047 0.000 0.985 385 E CA 1.151 57.530 56.400 -0.035 0.000 0.814 385 E CB -0.076 29.642 29.700 0.029 0.000 0.752 385 E HN 0.644 nan 8.360 nan 0.000 0.466 386 E N 0.675 120.863 120.200 -0.020 0.000 2.077 386 E HA -0.204 4.141 4.350 -0.008 0.000 0.193 386 E C 2.100 178.674 176.600 -0.043 0.000 0.989 386 E CA 1.051 57.439 56.400 -0.021 0.000 0.800 386 E CB -0.160 29.538 29.700 -0.003 0.000 0.746 386 E HN 0.333 nan 8.360 nan 0.000 0.452 387 A N 0.700 123.482 122.820 -0.064 0.000 1.873 387 A HA -0.136 4.179 4.320 -0.008 0.000 0.215 387 A C 2.481 179.993 177.584 -0.120 0.000 1.186 387 A CA 1.144 53.132 52.037 -0.082 0.000 0.616 387 A CB -0.656 18.292 19.000 -0.087 0.000 0.823 387 A HN 0.119 nan 8.150 nan 0.000 0.442 388 V N -0.151 119.642 119.914 -0.202 0.000 2.295 388 V HA -0.241 3.874 4.120 -0.008 0.000 0.246 388 V C 2.749 178.775 176.094 -0.113 0.000 1.049 388 V CA 2.490 64.671 62.300 -0.198 0.000 1.024 388 V CB -1.319 30.354 31.823 -0.249 0.000 0.648 388 V HN 0.621 nan 8.190 nan 0.000 0.447 389 T N 0.721 115.225 114.554 -0.083 0.000 2.597 389 T HA -0.310 4.035 4.350 -0.008 0.000 0.267 389 T C 2.027 176.701 174.700 -0.043 0.000 1.053 389 T CA 2.137 64.206 62.100 -0.051 0.000 1.165 389 T CB -0.603 68.245 68.868 -0.033 0.000 0.863 389 T HN 0.599 nan 8.240 nan 0.000 0.427 390 A N 0.655 123.454 122.820 -0.037 0.000 1.978 390 A HA 0.007 4.322 4.320 -0.008 0.000 0.220 390 A C 2.266 179.840 177.584 -0.017 0.000 1.170 390 A CA 1.288 53.314 52.037 -0.018 0.000 0.636 390 A CB -0.743 18.252 19.000 -0.008 0.000 0.810 390 A HN 0.524 nan 8.150 nan 0.000 0.448 391 L N -1.386 119.813 121.223 -0.040 0.000 2.341 391 L HA -0.065 4.270 4.340 -0.008 0.000 0.214 391 L C 2.616 179.443 176.870 -0.072 0.000 1.115 391 L CA 0.923 55.733 54.840 -0.050 0.000 0.820 391 L CB -0.114 41.896 42.059 -0.081 0.000 0.944 391 L HN 0.209 nan 8.230 nan 0.000 0.452 392 K N -1.050 119.308 120.400 -0.071 0.000 2.211 392 K HA 0.082 4.397 4.320 -0.008 0.000 0.201 392 K C 0.812 177.387 176.600 -0.042 0.000 1.052 392 K CA 0.289 56.536 56.287 -0.067 0.000 0.973 392 K CB -0.323 32.138 32.500 -0.066 0.000 0.766 392 K HN 0.264 nan 8.250 nan 0.000 0.466 393 N N 2.322 121.005 118.700 -0.028 0.000 3.210 393 N HA 0.030 4.765 4.740 -0.008 0.000 0.314 393 N C -0.696 174.813 175.510 -0.001 0.000 1.291 393 N CA 0.239 53.281 53.050 -0.013 0.000 1.202 393 N CB -0.154 38.329 38.487 -0.006 0.000 1.475 393 N HN 0.510 nan 8.380 nan 0.000 0.554 394 T N -3.015 111.535 114.554 -0.006 0.000 2.876 394 T HA 0.530 4.875 4.350 -0.008 0.000 0.289 394 T C 0.643 175.345 174.700 0.003 0.000 1.014 394 T CA -0.967 61.140 62.100 0.012 0.000 0.986 394 T CB 1.535 70.416 68.868 0.022 0.000 1.021 394 T HN 0.145 nan 8.240 nan 0.000 0.458 395 S N 1.757 117.471 115.700 0.023 0.000 2.650 395 S HA 0.099 4.564 4.470 -0.008 0.000 0.251 395 S C 0.626 175.197 174.600 -0.049 0.000 1.325 395 S CA 0.044 58.247 58.200 0.005 0.000 0.967 395 S CB -0.300 62.938 63.200 0.062 0.000 1.000 395 S HN 0.705 nan 8.310 nan 0.000 0.584 396 D N -0.312 119.995 120.400 -0.156 0.000 2.264 396 D HA 0.139 4.774 4.640 -0.008 0.000 0.208 396 D C -0.379 175.711 176.300 -0.349 0.000 0.966 396 D CA 0.893 54.706 54.000 -0.312 0.000 0.864 396 D CB -0.284 40.208 40.800 -0.513 0.000 0.933 396 D HN 0.392 nan 8.370 nan 0.000 0.499 397 F N 0.215 120.182 119.950 0.029 0.000 2.405 397 F HA 0.389 4.911 4.527 -0.008 0.000 0.355 397 F C 0.107 175.945 175.800 0.063 0.000 1.121 397 F CA -0.829 57.197 58.000 0.043 0.000 1.112 397 F CB 1.138 40.159 39.000 0.034 0.000 1.126 397 F HN -0.398 nan 8.300 nan 0.000 0.481 398 V N 4.680 124.753 119.914 0.265 0.000 2.525 398 V HA 0.255 4.370 4.120 -0.008 0.000 0.299 398 V C -1.343 174.896 176.094 0.243 0.000 1.034 398 V CA -1.065 61.358 62.300 0.205 0.000 0.863 398 V CB 1.743 33.650 31.823 0.139 0.000 0.999 398 V HN 0.544 nan 8.190 nan 0.000 0.423 399 Y N 6.341 126.695 120.300 0.089 0.000 2.331 399 Y HA 0.787 5.333 4.550 -0.007 0.000 0.338 399 Y C -1.006 174.926 175.900 0.053 0.000 0.992 399 Y CA -0.861 57.276 58.100 0.063 0.000 1.121 399 Y CB 1.333 39.819 38.460 0.044 0.000 1.184 399 Y HN 0.547 nan 8.280 nan 0.000 0.469 400 L N 6.624 127.549 121.223 -0.496 0.000 2.346 400 L HA 0.559 4.894 4.340 -0.008 0.000 0.276 400 L C -0.658 175.787 176.870 -0.709 0.000 1.006 400 L CA -1.018 53.526 54.840 -0.493 0.000 0.817 400 L CB 1.900 43.824 42.059 -0.226 0.000 1.272 400 L HN 0.560 nan 8.230 nan 0.000 0.421 401 K N 2.878 122.948 120.400 -0.549 0.000 2.274 401 K HA 0.685 5.000 4.320 -0.008 0.000 0.262 401 K C -1.052 175.426 176.600 -0.203 0.000 0.961 401 K CA -0.571 55.511 56.287 -0.341 0.000 0.833 401 K CB 1.905 34.281 32.500 -0.207 0.000 1.102 401 K HN 0.490 nan 8.250 nan 0.000 0.436 402 V N 0.157 119.978 119.914 -0.156 0.000 3.040 402 V HA 0.905 5.020 4.120 -0.008 0.000 0.312 402 V C -1.099 174.945 176.094 -0.083 0.000 1.115 402 V CA -0.960 61.263 62.300 -0.128 0.000 0.998 402 V CB 1.701 33.440 31.823 -0.141 0.000 1.042 402 V HN 0.794 nan 8.190 nan 0.000 0.433 403 A N 3.051 125.828 122.820 -0.071 0.000 2.318 403 A HA 0.788 5.103 4.320 -0.008 0.000 0.324 403 A C -0.107 177.468 177.584 -0.016 0.000 1.170 403 A CA -0.858 51.158 52.037 -0.036 0.000 0.810 403 A CB 0.897 19.881 19.000 -0.026 0.000 1.198 403 A HN 0.815 nan 8.150 nan 0.000 0.484 404 K N 2.232 122.629 120.400 -0.005 0.000 2.185 404 K HA 0.395 4.710 4.320 -0.008 0.000 0.271 404 K C -2.039 174.580 176.600 0.031 0.000 1.013 404 K CA -1.326 54.967 56.287 0.009 0.000 0.943 404 K CB 0.053 32.553 32.500 -0.000 0.000 0.998 404 K HN 0.511 nan 8.250 nan 0.000 0.468 405 P HA 0.000 nan 4.420 nan 0.000 0.216 405 P CA 0.000 63.130 63.100 0.051 0.000 0.800 405 P CB 0.000 31.720 31.700 0.033 0.000 0.726