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 2aww_1_A DATA FIRST_RESID 316 DATA SEQUENCE KIMEIKLIKG PKGLGFSIAG GVGNQHIPGD NSIYVTSIVE GGAAHKDGKL DATA SEQUENCE QIGDKLLAVN SVGLEEVTHE EAVTALKNTS DFVYLKVAKP T 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 0.000 176.596 176.600 -0.007 0.000 0.988 316 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 316 K CB 0.000 32.501 32.500 0.001 0.000 1.064 317 I N 2.304 122.869 120.570 -0.007 0.000 2.452 317 I HA 0.481 4.646 4.170 -0.007 0.000 0.287 317 I C 0.650 176.758 176.117 -0.015 0.000 1.079 317 I CA -0.648 60.643 61.300 -0.015 0.000 1.387 317 I CB 0.278 38.274 38.000 -0.007 0.000 1.404 317 I HN 0.787 nan 8.210 nan 0.000 0.522 318 M N 5.001 124.582 119.600 -0.032 0.000 2.664 318 M HA 0.662 5.138 4.480 -0.007 0.000 0.314 318 M C -0.761 175.502 176.300 -0.062 0.000 1.200 318 M CA -0.600 54.681 55.300 -0.031 0.000 0.916 318 M CB 2.461 35.045 32.600 -0.027 0.000 1.717 318 M HN 0.342 nan 8.290 nan 0.000 0.470 319 E N 1.923 122.102 120.200 -0.035 0.000 2.175 319 E HA 0.594 4.940 4.350 -0.007 0.000 0.278 319 E C -1.417 175.149 176.600 -0.058 0.000 0.969 319 E CA -0.500 55.864 56.400 -0.059 0.000 0.796 319 E CB 2.150 31.925 29.700 0.125 0.000 1.104 319 E HN 0.596 nan 8.360 nan 0.000 0.395 320 I N 3.316 123.804 120.570 -0.137 0.000 2.439 320 I HA 0.205 4.371 4.170 -0.007 0.000 0.285 320 I C -0.497 175.628 176.117 0.013 0.000 1.021 320 I CA -0.539 60.730 61.300 -0.052 0.000 1.091 320 I CB 1.305 39.260 38.000 -0.076 0.000 1.242 320 I HN 0.176 nan 8.210 nan 0.000 0.439 321 K N 7.571 128.030 120.400 0.097 0.000 2.213 321 K HA 0.763 5.079 4.320 -0.007 0.000 0.270 321 K C -1.036 175.643 176.600 0.132 0.000 1.002 321 K CA -0.534 55.850 56.287 0.162 0.000 0.868 321 K CB 1.796 34.398 32.500 0.171 0.000 1.093 321 K HN 0.451 nan 8.250 nan 0.000 0.454 322 L N 1.576 122.890 121.223 0.151 0.000 2.341 322 L HA 0.628 4.964 4.340 -0.007 0.000 0.254 322 L C -0.802 176.148 176.870 0.134 0.000 1.040 322 L CA -1.373 53.543 54.840 0.125 0.000 0.837 322 L CB 2.154 44.281 42.059 0.114 0.000 1.425 322 L HN 0.330 nan 8.230 nan 0.000 0.414 323 I N 0.652 121.264 120.570 0.071 0.000 2.447 323 I HA 0.275 4.440 4.170 -0.007 0.000 0.287 323 I C 0.100 176.198 176.117 -0.032 0.000 1.023 323 I CA -1.089 60.203 61.300 -0.013 0.000 1.083 323 I CB 1.485 39.461 38.000 -0.040 0.000 1.245 323 I HN 0.540 nan 8.210 nan 0.000 0.434 324 K N 3.623 123.985 120.400 -0.063 0.000 2.436 324 K HA 0.372 4.688 4.320 -0.007 0.000 0.282 324 K C 0.986 177.551 176.600 -0.058 0.000 1.044 324 K CA 0.325 56.581 56.287 -0.051 0.000 1.028 324 K CB 0.433 32.894 32.500 -0.065 0.000 0.919 324 K HN 0.971 nan 8.250 nan 0.000 0.474 325 G N 4.168 112.948 108.800 -0.033 0.000 2.525 325 G HA2 0.063 4.019 3.960 -0.007 0.000 0.276 325 G HA3 0.063 4.019 3.960 -0.007 0.000 0.276 325 G C -1.476 173.402 174.900 -0.036 0.000 1.388 325 G CA -0.841 44.242 45.100 -0.030 0.000 1.050 325 G HN 0.558 nan 8.290 nan 0.000 0.520 326 P HA 0.086 nan 4.420 nan 0.000 0.219 326 P C 1.269 178.553 177.300 -0.028 0.000 1.154 326 P CA 0.935 64.018 63.100 -0.029 0.000 0.826 326 P CB 0.318 32.005 31.700 -0.022 0.000 0.795 327 K N -0.119 120.268 120.400 -0.021 0.000 2.522 327 K HA 0.284 4.600 4.320 -0.007 0.000 0.194 327 K C 0.695 177.274 176.600 -0.035 0.000 1.026 327 K CA 0.405 56.679 56.287 -0.022 0.000 1.119 327 K CB -0.309 32.186 32.500 -0.008 0.000 0.856 327 K HN 0.210 nan 8.250 nan 0.000 0.513 328 G N 0.248 109.021 108.800 -0.045 0.000 2.526 328 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.250 328 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.250 328 G C 0.215 175.076 174.900 -0.064 0.000 1.289 328 G CA -0.657 44.400 45.100 -0.071 0.000 0.947 328 G HN 0.116 nan 8.290 nan 0.000 0.517 329 L N 1.473 122.628 121.223 -0.114 0.000 2.376 329 L HA 0.303 4.639 4.340 -0.007 0.000 0.219 329 L C 2.343 179.219 176.870 0.009 0.000 1.133 329 L CA 1.388 56.184 54.840 -0.073 0.000 0.816 329 L CB -0.474 41.469 42.059 -0.194 0.000 0.933 329 L HN 2.233 nan 8.230 nan 0.000 0.449 330 G N 0.694 109.466 108.800 -0.047 0.000 2.182 330 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.248 330 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.248 330 G C -0.101 174.894 174.900 0.157 0.000 1.042 330 G CA 0.336 45.465 45.100 0.048 0.000 0.775 330 G HN 0.377 nan 8.290 nan 0.000 0.501 331 F N -1.288 118.664 119.950 0.002 0.000 2.613 331 F HA 0.870 5.392 4.527 -0.008 0.000 0.310 331 F C -0.261 175.538 175.800 -0.003 0.000 1.085 331 F CA -1.392 56.607 58.000 -0.001 0.000 0.945 331 F CB 1.091 40.090 39.000 -0.002 0.000 1.298 331 F HN 0.077 nan 8.300 nan 0.000 0.455 332 S N 2.400 118.256 115.700 0.261 0.000 2.549 332 S HA 0.798 5.263 4.470 -0.007 0.000 0.297 332 S C -0.413 174.341 174.600 0.257 0.000 1.115 332 S CA -0.700 57.594 58.200 0.158 0.000 1.059 332 S CB 1.366 64.625 63.200 0.098 0.000 1.046 332 S HN 0.755 nan 8.310 nan 0.000 0.506 333 I N -0.437 120.252 120.570 0.198 0.000 2.693 333 I HA 1.011 5.177 4.170 -0.007 0.000 0.303 333 I C -0.397 175.866 176.117 0.242 0.000 1.025 333 I CA -1.104 60.319 61.300 0.205 0.000 1.086 333 I CB 1.826 39.946 38.000 0.198 0.000 1.268 333 I HN 0.640 nan 8.210 nan 0.000 0.440 334 A N 2.779 125.684 122.820 0.141 0.000 2.532 334 A HA 1.028 5.343 4.320 -0.007 0.000 0.290 334 A C -0.064 177.578 177.584 0.096 0.000 1.143 334 A CA -0.285 51.776 52.037 0.041 0.000 0.728 334 A CB 1.054 19.974 19.000 -0.134 0.000 1.317 334 A HN 2.069 nan 8.150 nan 0.000 0.414 335 G N -1.274 107.584 108.800 0.096 0.000 2.483 335 G HA2 0.627 4.583 3.960 -0.007 0.000 0.521 335 G HA3 0.627 4.583 3.960 -0.007 0.000 0.521 335 G C 0.796 175.798 174.900 0.170 0.000 1.278 335 G CA 0.612 45.829 45.100 0.196 0.000 0.965 335 G HN 3.104 nan 8.290 nan 0.000 0.504 336 G N -2.570 106.315 108.800 0.142 0.000 2.697 336 G HA2 0.368 4.324 3.960 -0.007 0.000 0.686 336 G HA3 0.368 4.324 3.960 -0.007 0.000 0.686 336 G C -0.148 174.803 174.900 0.086 0.000 1.179 336 G CA 0.250 45.420 45.100 0.117 0.000 0.765 336 G HN 1.989 nan 8.290 nan 0.000 0.649 337 V N 2.157 122.110 119.914 0.066 0.000 2.539 337 V HA 0.345 4.460 4.120 -0.007 0.000 0.300 337 V C 2.017 178.140 176.094 0.048 0.000 1.019 337 V CA 2.294 64.624 62.300 0.051 0.000 1.160 337 V CB 0.420 32.267 31.823 0.039 0.000 0.901 337 V HN 2.816 nan 8.190 nan 0.000 0.481 338 G N 4.446 113.269 108.800 0.039 0.000 2.176 338 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.253 338 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.253 338 G C 0.394 175.309 174.900 0.026 0.000 0.979 338 G CA 0.429 45.547 45.100 0.031 0.000 0.641 338 G HN 0.867 nan 8.290 nan 0.000 0.530 339 N N 0.054 118.774 118.700 0.034 0.000 2.286 339 N HA 0.133 4.869 4.740 -0.007 0.000 0.245 339 N C 0.431 175.968 175.510 0.044 0.000 1.363 339 N CA 0.092 53.151 53.050 0.015 0.000 0.822 339 N CB 0.234 38.709 38.487 -0.020 0.000 1.345 339 N HN 0.515 nan 8.380 nan 0.000 0.494 340 Q N 0.239 120.077 119.800 0.063 0.000 3.237 340 Q HA -0.225 4.111 4.340 -0.007 0.000 0.397 340 Q C 0.290 176.359 176.000 0.115 0.000 1.085 340 Q CA 1.016 56.874 55.803 0.092 0.000 1.207 340 Q CB 0.360 29.131 28.738 0.055 0.000 1.109 340 Q HN 0.527 nan 8.270 nan 0.000 0.476 341 H N 2.898 122.014 119.070 0.077 0.000 2.451 341 H HA 0.250 4.804 4.556 -0.003 0.000 0.294 341 H C 0.010 175.318 175.328 -0.034 0.000 1.028 341 H CA 0.738 56.808 56.048 0.037 0.000 1.349 341 H CB 0.612 30.453 29.762 0.131 0.000 1.444 341 H HN 0.498 nan 8.280 nan 0.000 0.538 342 I N 2.113 122.640 120.570 -0.072 0.000 2.404 342 I HA 0.291 4.457 4.170 -0.007 0.000 0.293 342 I C -2.311 173.783 176.117 -0.038 0.000 0.992 342 I CA -2.601 58.613 61.300 -0.143 0.000 1.149 342 I CB 2.097 40.014 38.000 -0.140 0.000 1.315 342 I HN 0.033 nan 8.210 nan 0.000 0.446 343 P HA -0.058 nan 4.420 nan 0.000 0.257 343 P C 0.829 178.129 177.300 0.000 0.000 1.162 343 P CA 1.196 64.282 63.100 -0.023 0.000 0.762 343 P CB 0.303 31.982 31.700 -0.035 0.000 0.753 344 G N 2.247 111.057 108.800 0.016 0.000 2.241 344 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.244 344 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.244 344 G C -0.007 174.923 174.900 0.051 0.000 0.998 344 G CA -0.056 45.060 45.100 0.028 0.000 0.621 344 G HN 0.594 nan 8.290 nan 0.000 0.519 345 D N 0.443 120.889 120.400 0.076 0.000 2.425 345 D HA 0.462 5.098 4.640 -0.007 0.000 0.240 345 D C 0.784 177.171 176.300 0.144 0.000 1.080 345 D CA -0.690 53.387 54.000 0.129 0.000 0.836 345 D CB 0.526 41.454 40.800 0.213 0.000 1.125 345 D HN 0.025 nan 8.370 nan 0.000 0.525 346 N N 1.217 119.978 118.700 0.103 0.000 2.461 346 N HA -0.009 4.726 4.740 -0.007 0.000 0.188 346 N C 0.136 175.690 175.510 0.073 0.000 1.134 346 N CA 0.057 53.158 53.050 0.085 0.000 0.878 346 N CB 0.350 38.869 38.487 0.053 0.000 0.972 346 N HN 0.219 nan 8.380 nan 0.000 0.456 347 S N 1.037 116.775 115.700 0.063 0.000 2.593 347 S HA 0.228 4.694 4.470 -0.007 0.000 0.269 347 S C 0.588 175.082 174.600 -0.177 0.000 1.334 347 S CA -0.367 57.767 58.200 -0.110 0.000 1.015 347 S CB 1.050 64.088 63.200 -0.271 0.000 0.912 347 S HN 0.033 nan 8.310 nan 0.000 0.541 348 I N 2.086 122.503 120.570 -0.255 0.000 2.395 348 I HA 0.325 4.491 4.170 -0.007 0.000 0.289 348 I C -0.556 175.311 176.117 -0.416 0.000 1.023 348 I CA -0.090 61.098 61.300 -0.187 0.000 1.350 348 I CB -0.259 37.699 38.000 -0.070 0.000 1.409 348 I HN 0.592 nan 8.210 nan 0.000 0.507 349 Y N 3.704 123.974 120.300 -0.050 0.000 2.492 349 Y HA 0.422 4.968 4.550 -0.007 0.000 0.346 349 Y C -0.082 175.738 175.900 -0.135 0.000 0.997 349 Y CA -0.992 57.034 58.100 -0.124 0.000 1.025 349 Y CB 2.259 40.566 38.460 -0.255 0.000 1.263 349 Y HN 0.175 nan 8.280 nan 0.000 0.454 350 V N 2.121 122.068 119.914 0.056 0.000 2.432 350 V HA 0.165 4.281 4.120 -0.007 0.000 0.275 350 V C 0.568 176.671 176.094 0.015 0.000 1.043 350 V CA 0.130 62.435 62.300 0.008 0.000 0.925 350 V CB 1.050 32.792 31.823 -0.135 0.000 0.985 350 V HN 1.025 nan 8.190 nan 0.000 0.466 351 T N -0.545 114.028 114.554 0.032 0.000 3.044 351 T HA 0.274 4.620 4.350 -0.007 0.000 0.260 351 T C 0.440 175.165 174.700 0.041 0.000 1.019 351 T CA 0.171 62.282 62.100 0.020 0.000 0.921 351 T CB 0.399 69.272 68.868 0.008 0.000 1.053 351 T HN 0.573 nan 8.240 nan 0.000 0.533 352 S N 0.634 116.371 115.700 0.061 0.000 2.582 352 S HA 0.511 4.977 4.470 -0.007 0.000 0.287 352 S C -1.927 172.718 174.600 0.076 0.000 1.146 352 S CA -0.818 57.413 58.200 0.051 0.000 0.941 352 S CB 0.657 63.886 63.200 0.048 0.000 1.115 352 S HN 0.241 nan 8.310 nan 0.000 0.458 353 I N 4.823 125.411 120.570 0.030 0.000 2.307 353 I HA 0.334 4.499 4.170 -0.007 0.000 0.289 353 I C 0.103 176.209 176.117 -0.019 0.000 1.021 353 I CA -0.607 60.713 61.300 0.034 0.000 1.224 353 I CB 1.110 39.105 38.000 -0.008 0.000 1.376 353 I HN 0.404 nan 8.210 nan 0.000 0.470 354 V N 6.270 126.203 119.914 0.033 0.000 2.470 354 V HA 0.033 4.149 4.120 -0.007 0.000 0.276 354 V C 0.841 176.928 176.094 -0.011 0.000 1.040 354 V CA -0.558 61.744 62.300 0.004 0.000 1.008 354 V CB 0.653 32.495 31.823 0.032 0.000 0.990 354 V HN 0.706 nan 8.190 nan 0.000 0.477 355 E N 4.245 124.391 120.200 -0.090 0.000 3.131 355 E HA 0.049 4.394 4.350 -0.007 0.000 0.258 355 E C 1.370 178.115 176.600 0.241 0.000 0.901 355 E CA 1.467 57.859 56.400 -0.012 0.000 0.964 355 E CB -0.201 29.500 29.700 0.002 0.000 0.903 355 E HN 1.014 nan 8.360 nan 0.000 0.537 356 G N 2.518 111.709 108.800 0.651 0.000 2.228 356 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.270 356 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.270 356 G C 0.684 175.672 174.900 0.147 0.000 0.976 356 G CA 0.438 45.689 45.100 0.251 0.000 0.636 356 G HN 0.937 nan 8.290 nan 0.000 0.542 357 G N -0.965 107.941 108.800 0.177 0.000 2.653 357 G HA2 0.607 4.562 3.960 -0.007 0.000 0.265 357 G HA3 0.607 4.562 3.960 -0.007 0.000 0.265 357 G C 1.443 176.405 174.900 0.103 0.000 1.237 357 G CA 1.055 46.221 45.100 0.109 0.000 0.946 357 G HN 1.289 nan 8.290 nan 0.000 0.522 358 A N 0.189 123.055 122.820 0.076 0.000 1.896 358 A HA -0.059 4.257 4.320 -0.007 0.000 0.220 358 A C 2.775 180.421 177.584 0.103 0.000 1.206 358 A CA 3.247 55.327 52.037 0.072 0.000 0.647 358 A CB -1.038 18.000 19.000 0.064 0.000 0.828 358 A HN 1.441 nan 8.150 nan 0.000 0.455 359 A N -1.844 121.071 122.820 0.158 0.000 1.930 359 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 359 A C 2.069 179.750 177.584 0.162 0.000 1.175 359 A CA 1.682 53.820 52.037 0.169 0.000 0.627 359 A CB -0.941 18.215 19.000 0.260 0.000 0.815 359 A HN 0.832 nan 8.150 nan 0.000 0.443 360 H N -0.084 119.020 119.070 0.057 0.000 2.267 360 H HA -0.119 4.433 4.556 -0.006 0.000 0.297 360 H C 2.002 177.346 175.328 0.027 0.000 1.080 360 H CA 1.748 57.818 56.048 0.036 0.000 1.278 360 H CB -0.063 29.720 29.762 0.035 0.000 1.365 360 H HN 0.388 nan 8.280 nan 0.000 0.489 361 K N 0.102 120.459 120.400 -0.072 0.000 2.113 361 K HA -0.186 4.130 4.320 -0.007 0.000 0.208 361 K C 2.074 178.642 176.600 -0.053 0.000 1.047 361 K CA 1.478 57.681 56.287 -0.139 0.000 0.928 361 K CB -0.219 32.234 32.500 -0.079 0.000 0.716 361 K HN 0.518 nan 8.250 nan 0.000 0.446 362 D N -0.413 119.990 120.400 0.005 0.000 2.178 362 D HA -0.153 4.483 4.640 -0.007 0.000 0.201 362 D C 1.367 177.675 176.300 0.013 0.000 0.980 362 D CA 1.571 55.581 54.000 0.016 0.000 0.842 362 D CB 0.156 40.977 40.800 0.036 0.000 0.948 362 D HN 0.391 nan 8.370 nan 0.000 0.472 363 G N 1.039 109.856 108.800 0.029 0.000 2.245 363 G HA2 -0.383 3.572 3.960 -0.007 0.000 0.264 363 G HA3 -0.383 3.572 3.960 -0.007 0.000 0.264 363 G C 1.329 176.245 174.900 0.027 0.000 0.985 363 G CA 0.908 46.032 45.100 0.040 0.000 0.625 363 G HN 0.425 nan 8.290 nan 0.000 0.536 364 K N -0.668 119.738 120.400 0.009 0.000 2.062 364 K HA 0.282 4.598 4.320 -0.007 0.000 0.205 364 K C 1.301 177.881 176.600 -0.033 0.000 1.051 364 K CA 0.637 56.917 56.287 -0.011 0.000 0.941 364 K CB 0.042 32.532 32.500 -0.018 0.000 0.719 364 K HN 0.362 nan 8.250 nan 0.000 0.440 365 L N 1.708 122.900 121.223 -0.053 0.000 2.426 365 L HA 0.019 4.355 4.340 -0.007 0.000 0.271 365 L C -0.728 176.092 176.870 -0.083 0.000 1.169 365 L CA 0.772 55.542 54.840 -0.117 0.000 0.836 365 L CB 0.634 42.564 42.059 -0.215 0.000 1.112 365 L HN 0.117 nan 8.230 nan 0.000 0.465 366 Q N 3.827 123.569 119.800 -0.096 0.000 2.359 366 Q HA 0.444 4.780 4.340 -0.007 0.000 0.274 366 Q C -0.899 175.067 176.000 -0.055 0.000 1.074 366 Q CA -0.946 54.824 55.803 -0.054 0.000 0.810 366 Q CB 2.288 31.008 28.738 -0.029 0.000 1.342 366 Q HN 0.557 nan 8.270 nan 0.000 0.427 367 I N 1.517 122.069 120.570 -0.030 0.000 2.906 367 I HA -0.165 4.001 4.170 -0.007 0.000 0.302 367 I C 1.264 177.388 176.117 0.011 0.000 1.220 367 I CA 1.852 63.147 61.300 -0.008 0.000 1.441 367 I CB 0.049 38.049 38.000 0.001 0.000 1.336 367 I HN 1.086 nan 8.210 nan 0.000 0.565 368 G N 3.920 112.745 108.800 0.042 0.000 2.175 368 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.244 368 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.244 368 G C -0.010 174.982 174.900 0.152 0.000 0.982 368 G CA -0.340 44.808 45.100 0.080 0.000 0.641 368 G HN 0.610 nan 8.290 nan 0.000 0.527 369 D N 0.744 121.189 120.400 0.075 0.000 2.382 369 D HA 0.393 5.029 4.640 -0.007 0.000 0.245 369 D C 0.444 176.771 176.300 0.046 0.000 1.120 369 D CA 0.355 54.374 54.000 0.032 0.000 0.890 369 D CB 1.027 41.778 40.800 -0.083 0.000 1.201 369 D HN 0.292 nan 8.370 nan 0.000 0.433 370 K N 2.671 123.045 120.400 -0.043 0.000 2.213 370 K HA 0.311 4.627 4.320 -0.007 0.000 0.270 370 K C -0.667 175.807 176.600 -0.211 0.000 1.002 370 K CA -0.607 55.516 56.287 -0.273 0.000 0.868 370 K CB 0.708 33.038 32.500 -0.283 0.000 1.093 370 K HN 0.379 nan 8.250 nan 0.000 0.454 371 L N 6.942 128.031 121.223 -0.225 0.000 2.278 371 L HA 0.184 4.520 4.340 -0.007 0.000 0.287 371 L C 1.255 178.047 176.870 -0.130 0.000 1.072 371 L CA -0.326 54.421 54.840 -0.154 0.000 0.819 371 L CB 0.755 42.754 42.059 -0.100 0.000 1.176 371 L HN 0.662 nan 8.230 nan 0.000 0.435 372 L N 3.076 124.234 121.223 -0.107 0.000 2.145 372 L HA 0.310 4.646 4.340 -0.007 0.000 0.201 372 L C 0.880 177.723 176.870 -0.046 0.000 1.075 372 L CA 0.499 55.295 54.840 -0.074 0.000 0.773 372 L CB -0.031 41.990 42.059 -0.062 0.000 0.936 372 L HN 0.721 nan 8.230 nan 0.000 0.451 373 A N -0.615 122.175 122.820 -0.051 0.000 2.572 373 A HA 0.646 4.962 4.320 -0.007 0.000 0.295 373 A C -1.624 175.945 177.584 -0.025 0.000 1.072 373 A CA -0.358 51.673 52.037 -0.010 0.000 0.691 373 A CB 2.241 21.265 19.000 0.040 0.000 1.291 373 A HN -0.177 nan 8.150 nan 0.000 0.404 374 V N 3.036 122.970 119.914 0.032 0.000 2.623 374 V HA 0.526 4.642 4.120 -0.007 0.000 0.304 374 V C 0.263 176.434 176.094 0.129 0.000 1.054 374 V CA -0.200 62.135 62.300 0.058 0.000 0.882 374 V CB 1.047 32.906 31.823 0.059 0.000 1.002 374 V HN 1.199 nan 8.190 nan 0.000 0.424 375 N N 4.285 123.125 118.700 0.234 0.000 1.150 375 N HA -0.304 4.432 4.740 -0.007 0.000 0.130 375 N C 1.452 177.078 175.510 0.194 0.000 0.650 375 N CA 2.477 55.676 53.050 0.249 0.000 0.910 375 N CB -1.311 37.261 38.487 0.142 0.000 1.255 375 N HN 1.101 nan 8.380 nan 0.000 0.537 376 S N -0.309 115.452 115.700 0.102 0.000 2.496 376 S HA 0.207 4.673 4.470 -0.007 0.000 0.224 376 S C 0.883 175.519 174.600 0.060 0.000 0.996 376 S CA 0.318 58.558 58.200 0.067 0.000 0.927 376 S CB 0.036 63.257 63.200 0.035 0.000 0.774 376 S HN 0.391 nan 8.310 nan 0.000 0.524 377 V N 3.266 123.215 119.914 0.059 0.000 2.352 377 V HA 0.489 4.605 4.120 -0.007 0.000 0.253 377 V C 1.162 177.276 176.094 0.034 0.000 1.083 377 V CA -0.639 61.684 62.300 0.038 0.000 0.993 377 V CB -0.461 31.380 31.823 0.029 0.000 1.111 377 V HN 0.405 nan 8.190 nan 0.000 0.490 378 G N 4.016 112.832 108.800 0.028 0.000 2.321 378 G HA2 0.269 4.225 3.960 -0.007 0.000 0.237 378 G HA3 0.269 4.225 3.960 -0.007 0.000 0.237 378 G C 0.337 175.239 174.900 0.003 0.000 1.282 378 G CA -0.246 44.863 45.100 0.016 0.000 0.886 378 G HN 0.750 nan 8.290 nan 0.000 0.528 379 L N 1.303 122.520 121.223 -0.010 0.000 3.122 379 L HA 0.241 4.577 4.340 -0.007 0.000 0.274 379 L C 0.715 177.567 176.870 -0.030 0.000 1.222 379 L CA 0.052 54.880 54.840 -0.019 0.000 1.028 379 L CB 0.332 42.375 42.059 -0.027 0.000 1.386 379 L HN 0.500 nan 8.230 nan 0.000 0.578 380 E N 2.327 122.512 120.200 -0.024 0.000 2.044 380 E HA 0.175 4.521 4.350 -0.007 0.000 0.282 380 E C -0.550 176.045 176.600 -0.009 0.000 1.031 380 E CA -0.203 56.182 56.400 -0.026 0.000 0.824 380 E CB 0.586 30.273 29.700 -0.021 0.000 1.076 380 E HN 0.051 nan 8.360 nan 0.000 0.395 381 E N -0.165 120.033 120.200 -0.005 0.000 2.285 381 E HA -0.112 4.234 4.350 -0.007 0.000 0.229 381 E C -0.898 175.710 176.600 0.013 0.000 1.206 381 E CA 0.482 56.888 56.400 0.009 0.000 0.696 381 E CB -1.941 27.764 29.700 0.010 0.000 1.207 381 E HN 0.406 nan 8.360 nan 0.000 0.407 382 V N -3.049 116.876 119.914 0.018 0.000 3.188 382 V HA 0.751 4.867 4.120 -0.007 0.000 0.305 382 V C 0.536 176.654 176.094 0.040 0.000 1.232 382 V CA -0.810 61.504 62.300 0.022 0.000 1.043 382 V CB 2.296 34.126 31.823 0.011 0.000 1.068 382 V HN 0.103 nan 8.190 nan 0.000 0.439 383 T N 1.102 115.682 114.554 0.043 0.000 2.918 383 T HA 0.192 4.538 4.350 -0.007 0.000 0.302 383 T C 0.917 175.678 174.700 0.100 0.000 1.045 383 T CA 0.955 63.096 62.100 0.069 0.000 1.114 383 T CB 0.461 69.361 68.868 0.053 0.000 0.965 383 T HN 1.065 nan 8.240 nan 0.000 0.540 384 H N 1.858 120.940 119.070 0.019 0.000 2.321 384 H HA -0.145 4.408 4.556 -0.004 0.000 0.295 384 H C 1.852 177.187 175.328 0.011 0.000 1.102 384 H CA 2.273 58.332 56.048 0.018 0.000 1.266 384 H CB 0.193 29.969 29.762 0.024 0.000 1.363 384 H HN 0.674 nan 8.280 nan 0.000 0.492 385 E N 0.081 120.316 120.200 0.059 0.000 2.150 385 E HA -0.101 4.245 4.350 -0.007 0.000 0.193 385 E C 2.228 178.802 176.600 -0.043 0.000 0.985 385 E CA 1.122 57.513 56.400 -0.016 0.000 0.814 385 E CB 0.010 29.730 29.700 0.033 0.000 0.752 385 E HN 0.644 nan 8.360 nan 0.000 0.466 386 E N 0.307 120.496 120.200 -0.018 0.000 2.077 386 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 386 E C 2.056 178.629 176.600 -0.044 0.000 0.989 386 E CA 0.960 57.348 56.400 -0.021 0.000 0.800 386 E CB -0.146 29.553 29.700 -0.002 0.000 0.746 386 E HN 0.278 nan 8.360 nan 0.000 0.452 387 A N 1.075 123.856 122.820 -0.066 0.000 1.855 387 A HA -0.137 4.179 4.320 -0.007 0.000 0.215 387 A C 2.543 180.054 177.584 -0.121 0.000 1.191 387 A CA 1.177 53.166 52.037 -0.080 0.000 0.613 387 A CB -0.774 18.179 19.000 -0.077 0.000 0.829 387 A HN 0.106 nan 8.150 nan 0.000 0.442 388 V N -0.226 119.560 119.914 -0.213 0.000 2.287 388 V HA -0.269 3.847 4.120 -0.007 0.000 0.248 388 V C 2.749 178.773 176.094 -0.117 0.000 1.053 388 V CA 2.576 64.754 62.300 -0.203 0.000 1.027 388 V CB -1.344 30.324 31.823 -0.259 0.000 0.646 388 V HN 0.615 nan 8.190 nan 0.000 0.447 389 T N 0.233 114.734 114.554 -0.087 0.000 2.622 389 T HA -0.220 4.126 4.350 -0.007 0.000 0.266 389 T C 2.048 176.722 174.700 -0.044 0.000 1.047 389 T CA 1.933 64.000 62.100 -0.054 0.000 1.159 389 T CB -0.491 68.356 68.868 -0.036 0.000 0.863 389 T HN 0.594 nan 8.240 nan 0.000 0.422 390 A N 0.756 123.554 122.820 -0.037 0.000 1.940 390 A HA 0.003 4.319 4.320 -0.007 0.000 0.219 390 A C 2.261 179.833 177.584 -0.021 0.000 1.176 390 A CA 1.281 53.307 52.037 -0.018 0.000 0.631 390 A CB -0.864 18.132 19.000 -0.007 0.000 0.814 390 A HN 0.493 nan 8.150 nan 0.000 0.446 391 L N -1.168 120.030 121.223 -0.042 0.000 2.275 391 L HA -0.118 4.218 4.340 -0.007 0.000 0.215 391 L C 2.248 179.074 176.870 -0.073 0.000 1.119 391 L CA 1.231 56.039 54.840 -0.053 0.000 0.790 391 L CB -0.076 41.929 42.059 -0.091 0.000 0.919 391 L HN 0.341 nan 8.230 nan 0.000 0.443 392 K N -1.215 119.144 120.400 -0.068 0.000 2.348 392 K HA 0.095 4.411 4.320 -0.007 0.000 0.194 392 K C 0.816 177.392 176.600 -0.041 0.000 1.052 392 K CA -0.036 56.211 56.287 -0.066 0.000 1.004 392 K CB 0.267 32.725 32.500 -0.069 0.000 0.873 392 K HN 0.111 nan 8.250 nan 0.000 0.523 393 N N 2.091 120.774 118.700 -0.027 0.000 2.471 393 N HA -0.040 4.696 4.740 -0.007 0.000 0.205 393 N C -0.390 175.119 175.510 -0.001 0.000 1.251 393 N CA 0.463 53.505 53.050 -0.013 0.000 0.843 393 N CB -0.009 38.474 38.487 -0.006 0.000 1.044 393 N HN 0.231 nan 8.380 nan 0.000 0.461 394 T N -3.107 111.443 114.554 -0.007 0.000 2.907 394 T HA 0.405 4.751 4.350 -0.007 0.000 0.284 394 T C 1.414 176.117 174.700 0.004 0.000 1.004 394 T CA -0.768 61.339 62.100 0.012 0.000 1.063 394 T CB 1.792 70.673 68.868 0.022 0.000 0.992 394 T HN 0.092 nan 8.240 nan 0.000 0.483 395 S N 2.215 117.931 115.700 0.026 0.000 2.407 395 S HA -0.007 4.459 4.470 -0.007 0.000 0.192 395 S C 0.537 175.113 174.600 -0.041 0.000 1.169 395 S CA 0.924 59.132 58.200 0.013 0.000 1.496 395 S CB -0.466 62.775 63.200 0.068 0.000 0.918 395 S HN 0.821 nan 8.310 nan 0.000 0.388 396 D N -1.019 119.331 120.400 -0.083 0.000 2.097 396 D HA 0.304 4.940 4.640 -0.007 0.000 0.325 396 D C -0.688 175.467 176.300 -0.242 0.000 1.087 396 D CA 0.039 53.897 54.000 -0.237 0.000 0.917 396 D CB 0.272 40.788 40.800 -0.472 0.000 1.784 396 D HN 0.328 nan 8.370 nan 0.000 0.532 397 F N 2.227 122.194 119.950 0.028 0.000 2.404 397 F HA 0.339 4.862 4.527 -0.007 0.000 0.358 397 F C 0.177 176.014 175.800 0.062 0.000 1.120 397 F CA -0.530 57.495 58.000 0.042 0.000 1.144 397 F CB 1.399 40.420 39.000 0.035 0.000 1.133 397 F HN -0.388 nan 8.300 nan 0.000 0.495 398 V N 4.582 124.644 119.914 0.248 0.000 2.444 398 V HA 0.192 4.308 4.120 -0.007 0.000 0.294 398 V C -0.970 175.267 176.094 0.237 0.000 1.022 398 V CA -1.101 61.320 62.300 0.202 0.000 0.850 398 V CB 1.331 33.237 31.823 0.139 0.000 0.992 398 V HN 0.514 nan 8.190 nan 0.000 0.426 399 Y N 6.208 126.562 120.300 0.089 0.000 2.341 399 Y HA 0.709 5.255 4.550 -0.006 0.000 0.340 399 Y C -0.681 175.254 175.900 0.058 0.000 0.997 399 Y CA -0.787 57.351 58.100 0.063 0.000 1.149 399 Y CB 1.077 39.562 38.460 0.042 0.000 1.171 399 Y HN 0.556 nan 8.280 nan 0.000 0.494 400 L N 6.468 127.452 121.223 -0.398 0.000 2.313 400 L HA 0.455 4.791 4.340 -0.007 0.000 0.283 400 L C -0.449 176.044 176.870 -0.629 0.000 1.013 400 L CA -1.052 53.554 54.840 -0.389 0.000 0.816 400 L CB 1.574 43.529 42.059 -0.175 0.000 1.236 400 L HN 0.338 nan 8.230 nan 0.000 0.419 401 K N 3.280 123.372 120.400 -0.513 0.000 2.234 401 K HA 0.649 4.965 4.320 -0.007 0.000 0.277 401 K C -0.563 175.919 176.600 -0.197 0.000 1.038 401 K CA -0.564 55.517 56.287 -0.343 0.000 0.888 401 K CB 1.355 33.736 32.500 -0.198 0.000 1.091 401 K HN 0.485 nan 8.250 nan 0.000 0.467 402 V N 0.442 120.259 119.914 -0.161 0.000 3.074 402 V HA 0.984 5.100 4.120 -0.007 0.000 0.314 402 V C -0.470 175.572 176.094 -0.086 0.000 1.117 402 V CA -0.891 61.330 62.300 -0.131 0.000 1.014 402 V CB 1.961 33.696 31.823 -0.147 0.000 1.057 402 V HN 0.975 nan 8.190 nan 0.000 0.438 403 A N 2.553 125.330 122.820 -0.072 0.000 2.350 403 A HA 0.823 5.139 4.320 -0.007 0.000 0.324 403 A C -0.313 177.261 177.584 -0.016 0.000 1.118 403 A CA -0.918 51.097 52.037 -0.037 0.000 0.783 403 A CB 1.310 20.293 19.000 -0.028 0.000 1.236 403 A HN 0.827 nan 8.150 nan 0.000 0.457 404 K N 2.305 122.703 120.400 -0.004 0.000 2.110 404 K HA 0.464 4.780 4.320 -0.007 0.000 0.263 404 K C -2.390 174.228 176.600 0.030 0.000 0.975 404 K CA -1.630 54.662 56.287 0.009 0.000 0.895 404 K CB 0.957 33.456 32.500 -0.001 0.000 1.060 404 K HN 0.577 nan 8.250 nan 0.000 0.448 405 P HA 0.005 nan 4.420 nan 0.000 0.268 405 P C 0.270 177.588 177.300 0.030 0.000 1.208 405 P CA 0.438 63.568 63.100 0.049 0.000 0.777 405 P CB -0.311 31.412 31.700 0.039 0.000 0.875 406 T N 0.000 114.572 114.554 0.030 0.000 3.816 406 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 406 T CA 0.000 62.111 62.100 0.019 0.000 1.349 406 T CB 0.000 68.874 68.868 0.011 0.000 0.612 406 T HN 0.000 nan 8.240 nan 0.000 0.658