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 3i4w_1_B DATA FIRST_RESID 305 DATA SEQUENCE EDIPREPRRI VIHRGSTGLG FNIVGGEXGE GIFISFILAG GPADLSGELR DATA SEQUENCE KGDQILSVNG VDLRNASHEQ AAIALKNAGQ TVTIIAQYKP EEYSRFEA 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 305 E HA 0.000 nan 4.350 nan 0.000 0.291 305 E C 0.000 176.588 176.600 -0.020 0.000 1.382 305 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 305 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 306 D N 0.206 120.584 120.400 -0.037 0.000 2.740 306 D HA 0.253 4.894 4.640 0.002 0.000 0.301 306 D C -0.651 175.619 176.300 -0.050 0.000 1.408 306 D CA -0.224 53.756 54.000 -0.034 0.000 0.808 306 D CB 0.088 40.868 40.800 -0.032 0.000 1.128 306 D HN 0.262 nan 8.370 nan 0.000 0.465 307 I N 2.053 122.583 120.570 -0.066 0.000 2.325 307 I HA 0.309 4.480 4.170 0.002 0.000 0.291 307 I C -1.959 174.152 176.117 -0.010 0.000 1.019 307 I CA -1.855 59.391 61.300 -0.090 0.000 1.302 307 I CB 0.919 38.778 38.000 -0.235 0.000 1.401 307 I HN -0.071 nan 8.210 nan 0.000 0.485 308 P HA 0.183 nan 4.420 nan 0.000 0.274 308 P C -0.101 177.238 177.300 0.065 0.000 1.246 308 P CA -0.490 62.626 63.100 0.026 0.000 0.795 308 P CB 0.687 32.393 31.700 0.010 0.000 1.006 309 R N -0.013 120.524 120.500 0.061 0.000 2.200 309 R HA 0.044 4.386 4.340 0.002 0.000 0.208 309 R C 0.397 176.730 176.300 0.054 0.000 1.033 309 R CA 0.546 56.689 56.100 0.072 0.000 1.000 309 R CB 0.246 30.577 30.300 0.052 0.000 0.906 309 R HN 0.516 nan 8.270 nan 0.000 0.462 310 E N 1.102 121.323 120.200 0.035 0.000 2.342 310 E HA 0.217 4.568 4.350 0.002 0.000 0.257 310 E C -2.392 174.219 176.600 0.019 0.000 1.150 310 E CA -2.326 54.087 56.400 0.023 0.000 0.926 310 E CB 0.600 30.308 29.700 0.013 0.000 1.074 310 E HN 0.114 nan 8.360 nan 0.000 0.449 311 P HA 0.006 nan 4.420 nan 0.000 0.269 311 P C -0.959 176.335 177.300 -0.010 0.000 1.209 311 P CA 0.386 63.484 63.100 -0.004 0.000 0.776 311 P CB 0.522 32.215 31.700 -0.012 0.000 0.876 312 R N 1.524 122.012 120.500 -0.019 0.000 2.888 312 R HA 0.698 5.039 4.340 0.002 0.000 0.266 312 R C -0.542 175.738 176.300 -0.034 0.000 1.020 312 R CA -1.146 54.938 56.100 -0.026 0.000 0.963 312 R CB 1.897 32.178 30.300 -0.033 0.000 1.197 312 R HN 0.331 nan 8.270 nan 0.000 0.481 313 R N 1.445 121.926 120.500 -0.032 0.000 2.387 313 R HA 0.471 4.812 4.340 0.002 0.000 0.314 313 R C -1.300 174.978 176.300 -0.037 0.000 0.958 313 R CA -0.619 55.462 56.100 -0.033 0.000 0.846 313 R CB 1.007 31.291 30.300 -0.025 0.000 1.147 313 R HN 0.585 nan 8.270 nan 0.000 0.447 314 I N 3.990 124.534 120.570 -0.043 0.000 2.533 314 I HA 0.292 4.463 4.170 0.002 0.000 0.290 314 I C -0.773 175.316 176.117 -0.045 0.000 1.056 314 I CA -0.763 60.510 61.300 -0.044 0.000 1.057 314 I CB 2.326 40.292 38.000 -0.057 0.000 1.240 314 I HN 0.215 nan 8.210 nan 0.000 0.423 315 V N 6.881 126.766 119.914 -0.049 0.000 2.384 315 V HA 0.543 4.664 4.120 0.002 0.000 0.287 315 V C -0.068 175.951 176.094 -0.124 0.000 1.020 315 V CA -0.419 61.826 62.300 -0.092 0.000 0.850 315 V CB 1.507 33.281 31.823 -0.082 0.000 0.987 315 V HN 0.488 nan 8.190 nan 0.000 0.436 316 I N 4.014 124.479 120.570 -0.176 0.000 2.740 316 I HA 0.532 4.703 4.170 0.002 0.000 0.303 316 I C -0.617 175.287 176.117 -0.355 0.000 1.044 316 I CA -0.749 60.465 61.300 -0.143 0.000 1.064 316 I CB 2.228 40.233 38.000 0.008 0.000 1.249 316 I HN 0.536 nan 8.210 nan 0.000 0.433 317 H N 4.282 123.365 119.070 0.022 0.000 2.466 317 H HA 0.363 4.920 4.556 0.002 0.000 0.338 317 H C -0.534 174.798 175.328 0.007 0.000 1.091 317 H CA -0.689 55.366 56.048 0.012 0.000 1.207 317 H CB 1.835 31.601 29.762 0.007 0.000 1.466 317 H HN 0.411 nan 8.280 nan 0.000 0.493 318 R N 1.611 122.160 120.500 0.082 0.000 2.491 318 R HA 0.306 4.647 4.340 0.002 0.000 0.283 318 R C 0.083 176.411 176.300 0.046 0.000 1.072 318 R CA -0.017 56.105 56.100 0.036 0.000 1.048 318 R CB 0.436 30.741 30.300 0.007 0.000 0.983 318 R HN 0.839 nan 8.270 nan 0.000 0.450 319 G N -0.121 108.694 108.800 0.025 0.000 3.243 319 G HA2 0.092 4.053 3.960 0.002 0.000 0.248 319 G HA3 0.092 4.053 3.960 0.002 0.000 0.248 319 G C 0.334 175.239 174.900 0.009 0.000 1.267 319 G CA 0.015 45.128 45.100 0.022 0.000 0.906 319 G HN 0.598 nan 8.290 nan 0.000 0.592 320 S N -1.133 114.573 115.700 0.010 0.000 2.447 320 S HA -0.077 4.394 4.470 0.002 0.000 0.233 320 S C 1.562 176.166 174.600 0.006 0.000 1.006 320 S CA 1.891 60.095 58.200 0.007 0.000 0.957 320 S CB -0.483 62.722 63.200 0.009 0.000 0.773 320 S HN 0.991 nan 8.310 nan 0.000 0.507 321 T N -1.521 113.038 114.554 0.009 0.000 3.258 321 T HA 0.614 4.965 4.350 0.002 0.000 0.263 321 T C 1.174 175.867 174.700 -0.011 0.000 0.983 321 T CA 0.047 62.154 62.100 0.011 0.000 0.907 321 T CB -0.345 68.542 68.868 0.033 0.000 1.096 321 T HN 0.937 nan 8.240 nan 0.000 0.556 322 G N 2.306 111.090 108.800 -0.026 0.000 2.527 322 G HA2 -0.276 3.685 3.960 0.002 0.000 0.268 322 G HA3 -0.276 3.685 3.960 0.002 0.000 0.268 322 G C 0.445 175.297 174.900 -0.080 0.000 1.175 322 G CA 0.072 45.133 45.100 -0.065 0.000 0.962 322 G HN 0.511 nan 8.290 nan 0.000 0.560 323 L N 2.018 123.132 121.223 -0.180 0.000 2.558 323 L HA 0.410 4.751 4.340 0.002 0.000 0.225 323 L C 2.212 179.022 176.870 -0.100 0.000 1.128 323 L CA 0.960 55.690 54.840 -0.183 0.000 0.868 323 L CB -0.222 41.581 42.059 -0.427 0.000 1.006 323 L HN 2.078 nan 8.230 nan 0.000 0.454 324 G N 0.984 109.728 108.800 -0.092 0.000 2.137 324 G HA2 -0.304 3.657 3.960 0.002 0.000 0.237 324 G HA3 -0.304 3.657 3.960 0.002 0.000 0.237 324 G C -0.055 174.938 174.900 0.156 0.000 1.002 324 G CA 0.337 45.462 45.100 0.042 0.000 0.702 324 G HN 0.371 nan 8.290 nan 0.000 0.515 325 F N -1.927 118.066 119.950 0.071 0.000 2.686 325 F HA 0.778 5.305 4.527 0.001 0.000 0.311 325 F C -0.860 175.032 175.800 0.153 0.000 1.128 325 F CA -2.057 56.002 58.000 0.097 0.000 0.946 325 F CB 0.761 39.776 39.000 0.025 0.000 1.336 325 F HN -0.033 nan 8.300 nan 0.000 0.457 326 N N 1.404 120.407 118.700 0.505 0.000 2.292 326 N HA 0.698 5.439 4.740 0.002 0.000 0.303 326 N C -1.347 174.417 175.510 0.423 0.000 1.140 326 N CA -0.521 52.751 53.050 0.370 0.000 0.788 326 N CB 2.941 41.606 38.487 0.297 0.000 1.361 326 N HN 0.841 nan 8.380 nan 0.000 0.489 327 I N -1.598 119.172 120.570 0.333 0.000 2.603 327 I HA 0.738 4.909 4.170 0.002 0.000 0.300 327 I C 0.097 176.440 176.117 0.378 0.000 1.017 327 I CA -0.941 60.538 61.300 0.298 0.000 1.098 327 I CB 1.770 39.860 38.000 0.150 0.000 1.279 327 I HN 0.205 nan 8.210 nan 0.000 0.437 328 V N 1.614 121.754 119.914 0.377 0.000 3.164 328 V HA 1.092 5.213 4.120 0.002 0.000 0.313 328 V C 0.399 176.713 176.094 0.368 0.000 1.188 328 V CA 0.085 62.621 62.300 0.393 0.000 1.058 328 V CB 0.614 32.611 31.823 0.291 0.000 1.110 328 V HN 1.657 nan 8.190 nan 0.000 0.453 329 G N -0.235 108.734 108.800 0.283 0.000 2.508 329 G HA2 0.396 4.357 3.960 0.002 0.000 0.220 329 G HA3 0.396 4.357 3.960 0.002 0.000 0.220 329 G C 0.914 175.911 174.900 0.161 0.000 1.287 329 G CA 0.424 45.624 45.100 0.166 0.000 0.916 329 G HN 2.874 nan 8.290 nan 0.000 0.574 330 G N -0.616 108.225 108.800 0.069 0.000 2.182 330 G HA2 0.299 4.261 3.960 0.002 0.000 0.248 330 G HA3 0.299 4.261 3.960 0.002 0.000 0.248 330 G C 0.180 175.096 174.900 0.026 0.000 1.042 330 G CA 1.901 47.028 45.100 0.046 0.000 0.775 330 G HN 2.153 nan 8.290 nan 0.000 0.501 334 E N 1.105 121.096 120.200 -0.350 0.000 2.133 334 E HA 0.570 4.921 4.350 0.002 0.000 0.274 334 E C 1.022 177.547 176.600 -0.124 0.000 0.930 334 E CA -0.374 55.686 56.400 -0.566 0.000 0.770 334 E CB 1.099 30.184 29.700 -1.026 0.000 1.104 334 E HN 0.166 nan 8.360 nan 0.000 0.403 335 G N 3.710 112.519 108.800 0.015 0.000 2.489 335 G HA2 0.174 4.135 3.960 0.002 0.000 0.271 335 G HA3 0.174 4.135 3.960 0.002 0.000 0.271 335 G C 0.007 174.874 174.900 -0.055 0.000 1.427 335 G CA -0.570 44.486 45.100 -0.074 0.000 1.057 335 G HN 0.527 nan 8.290 nan 0.000 0.532 336 I N 0.753 121.213 120.570 -0.183 0.000 2.301 336 I HA 0.334 4.505 4.170 0.002 0.000 0.292 336 I C -0.837 175.167 176.117 -0.188 0.000 1.046 336 I CA -0.257 60.988 61.300 -0.091 0.000 1.282 336 I CB 0.023 37.966 38.000 -0.095 0.000 1.409 336 I HN 0.083 nan 8.210 nan 0.000 0.484 337 F N 5.807 125.807 119.950 0.083 0.000 2.522 337 F HA 0.503 5.030 4.527 -0.000 0.000 0.324 337 F C 0.672 176.521 175.800 0.082 0.000 1.077 337 F CA -0.736 57.327 58.000 0.105 0.000 0.944 337 F CB 1.680 40.848 39.000 0.281 0.000 1.175 337 F HN 0.188 nan 8.300 nan 0.000 0.468 338 I N 2.110 122.779 120.570 0.164 0.000 2.471 338 I HA 0.067 4.238 4.170 0.002 0.000 0.286 338 I C 0.799 176.958 176.117 0.070 0.000 1.079 338 I CA 0.263 61.598 61.300 0.059 0.000 1.398 338 I CB 1.085 38.987 38.000 -0.162 0.000 1.403 338 I HN 0.749 nan 8.210 nan 0.000 0.530 339 S N 6.153 121.983 115.700 0.215 0.000 2.512 339 S HA 0.231 4.702 4.470 0.002 0.000 0.216 339 S C -0.049 174.735 174.600 0.306 0.000 1.006 339 S CA -0.299 58.063 58.200 0.270 0.000 0.915 339 S CB 0.309 63.734 63.200 0.376 0.000 0.824 339 S HN 0.539 nan 8.310 nan 0.000 0.497 340 F N 0.962 120.981 119.950 0.115 0.000 2.654 340 F HA 0.584 5.112 4.527 0.002 0.000 0.314 340 F C -2.267 173.608 175.800 0.125 0.000 1.116 340 F CA -1.167 56.896 58.000 0.106 0.000 1.017 340 F CB 1.156 40.224 39.000 0.113 0.000 1.285 340 F HN -0.084 nan 8.300 nan 0.000 0.448 341 I N 6.390 126.510 120.570 -0.751 0.000 2.389 341 I HA 0.318 4.489 4.170 0.002 0.000 0.288 341 I C -0.798 174.736 176.117 -0.972 0.000 0.999 341 I CA -0.834 60.130 61.300 -0.560 0.000 1.129 341 I CB 1.418 39.236 38.000 -0.303 0.000 1.288 341 I HN 0.536 nan 8.210 nan 0.000 0.444 342 L N 6.283 127.223 121.223 -0.472 0.000 2.360 342 L HA 0.425 4.766 4.340 0.002 0.000 0.276 342 L C 0.740 177.551 176.870 -0.098 0.000 1.121 342 L CA 0.109 54.853 54.840 -0.161 0.000 0.845 342 L CB 0.872 43.023 42.059 0.152 0.000 1.143 342 L HN 0.740 nan 8.230 nan 0.000 0.452 343 A N 4.165 126.952 122.820 -0.056 0.000 2.520 343 A HA 0.443 4.765 4.320 0.002 0.000 0.245 343 A C 1.402 178.986 177.584 -0.000 0.000 1.072 343 A CA 0.398 52.416 52.037 -0.030 0.000 0.761 343 A CB -0.627 18.373 19.000 0.000 0.000 1.004 343 A HN 1.762 nan 8.150 nan 0.000 0.499 344 G N 1.769 110.565 108.800 -0.006 0.000 2.189 344 G HA2 -0.083 3.878 3.960 0.002 0.000 0.267 344 G HA3 -0.083 3.878 3.960 0.002 0.000 0.267 344 G C 0.991 175.900 174.900 0.015 0.000 0.975 344 G CA 0.901 46.005 45.100 0.006 0.000 0.644 344 G HN 1.884 nan 8.290 nan 0.000 0.537 345 G N -0.004 108.807 108.800 0.018 0.000 2.588 345 G HA2 0.536 4.497 3.960 0.002 0.000 0.278 345 G HA3 0.536 4.497 3.960 0.002 0.000 0.278 345 G C -0.490 174.431 174.900 0.035 0.000 1.307 345 G CA -0.037 45.082 45.100 0.031 0.000 1.016 345 G HN 0.114 nan 8.290 nan 0.000 0.503 346 P HA -0.007 nan 4.420 nan 0.000 0.219 346 P C 1.819 179.160 177.300 0.068 0.000 1.150 346 P CA 1.688 64.826 63.100 0.064 0.000 0.814 346 P CB 0.147 31.892 31.700 0.075 0.000 0.787 347 A N -0.030 122.847 122.820 0.096 0.000 1.929 347 A HA -0.183 4.138 4.320 0.002 0.000 0.216 347 A C 2.192 179.783 177.584 0.011 0.000 1.176 347 A CA 1.854 53.944 52.037 0.087 0.000 0.628 347 A CB -1.462 17.657 19.000 0.199 0.000 0.816 347 A HN 0.106 nan 8.150 nan 0.000 0.444 348 D N 0.027 120.426 120.400 -0.002 0.000 2.117 348 D HA -0.125 4.516 4.640 0.002 0.000 0.197 348 D C 1.843 178.130 176.300 -0.022 0.000 0.987 348 D CA 1.102 55.081 54.000 -0.034 0.000 0.829 348 D CB -0.160 40.615 40.800 -0.043 0.000 0.961 348 D HN 0.348 nan 8.370 nan 0.000 0.460 349 L N 0.461 121.683 121.223 -0.002 0.000 2.056 349 L HA -0.121 4.220 4.340 0.002 0.000 0.207 349 L C 2.603 179.473 176.870 -0.000 0.000 1.078 349 L CA 1.381 56.221 54.840 0.002 0.000 0.749 349 L CB -1.018 41.051 42.059 0.016 0.000 0.901 349 L HN 0.194 nan 8.230 nan 0.000 0.433 350 S N 0.280 115.983 115.700 0.005 0.000 2.407 350 S HA -0.201 4.270 4.470 0.002 0.000 0.235 350 S C 1.743 176.328 174.600 -0.025 0.000 1.036 350 S CA 1.194 59.393 58.200 -0.003 0.000 1.013 350 S CB -0.823 62.375 63.200 -0.004 0.000 0.820 350 S HN 0.614 nan 8.310 nan 0.000 0.476 351 G N 0.660 109.437 108.800 -0.038 0.000 2.180 351 G HA2 -0.301 3.660 3.960 0.002 0.000 0.263 351 G HA3 -0.301 3.660 3.960 0.002 0.000 0.263 351 G C 0.387 175.240 174.900 -0.078 0.000 0.989 351 G CA 0.727 45.793 45.100 -0.056 0.000 0.692 351 G HN 0.677 nan 8.290 nan 0.000 0.526 352 E N -1.152 118.998 120.200 -0.082 0.000 2.601 352 E HA 0.397 4.748 4.350 0.002 0.000 0.219 352 E C 0.768 177.287 176.600 -0.136 0.000 0.964 352 E CA -0.200 56.140 56.400 -0.101 0.000 1.050 352 E CB 0.716 30.371 29.700 -0.074 0.000 1.068 352 E HN 0.498 nan 8.360 nan 0.000 0.496 353 L N 1.081 122.219 121.223 -0.143 0.000 2.330 353 L HA 0.592 4.933 4.340 0.002 0.000 0.271 353 L C -0.098 176.655 176.870 -0.194 0.000 1.013 353 L CA -0.837 53.891 54.840 -0.186 0.000 0.816 353 L CB 1.660 43.588 42.059 -0.218 0.000 1.287 353 L HN -0.140 nan 8.230 nan 0.000 0.435 354 R N 1.016 121.395 120.500 -0.201 0.000 2.740 354 R HA 0.326 4.667 4.340 0.002 0.000 0.273 354 R C -1.100 175.139 176.300 -0.101 0.000 0.998 354 R CA -1.156 54.843 56.100 -0.169 0.000 0.900 354 R CB 2.602 32.734 30.300 -0.280 0.000 1.223 354 R HN 0.457 nan 8.270 nan 0.000 0.466 355 K N 0.422 120.765 120.400 -0.095 0.000 2.511 355 K HA -0.006 4.315 4.320 0.002 0.000 0.280 355 K C 0.719 177.216 176.600 -0.172 0.000 1.008 355 K CA 1.744 57.937 56.287 -0.155 0.000 1.050 355 K CB 0.137 32.568 32.500 -0.114 0.000 0.889 355 K HN 0.804 nan 8.250 nan 0.000 0.484 356 G N 3.004 111.525 108.800 -0.464 0.000 2.195 356 G HA2 -0.202 3.759 3.960 0.002 0.000 0.246 356 G HA3 -0.202 3.759 3.960 0.002 0.000 0.246 356 G C -0.332 174.696 174.900 0.212 0.000 0.984 356 G CA 0.083 45.022 45.100 -0.268 0.000 0.633 356 G HN 0.728 nan 8.290 nan 0.000 0.525 357 D N 0.948 121.472 120.400 0.206 0.000 2.389 357 D HA 0.336 4.977 4.640 0.002 0.000 0.247 357 D C 0.597 176.923 176.300 0.044 0.000 1.128 357 D CA 0.314 54.410 54.000 0.160 0.000 0.884 357 D CB 0.988 41.787 40.800 -0.003 0.000 1.194 357 D HN 0.508 nan 8.370 nan 0.000 0.441 358 Q N 2.478 122.187 119.800 -0.151 0.000 2.256 358 Q HA 0.241 4.582 4.340 0.002 0.000 0.254 358 Q C -0.629 175.193 176.000 -0.297 0.000 0.916 358 Q CA -0.741 54.735 55.803 -0.544 0.000 0.932 358 Q CB 0.838 29.145 28.738 -0.718 0.000 1.207 358 Q HN 0.336 nan 8.270 nan 0.000 0.426 359 I N 6.482 126.889 120.570 -0.273 0.000 2.337 359 I HA 0.001 4.172 4.170 0.002 0.000 0.291 359 I C 0.835 176.862 176.117 -0.150 0.000 1.046 359 I CA 0.293 61.489 61.300 -0.172 0.000 1.324 359 I CB 0.694 38.621 38.000 -0.122 0.000 1.409 359 I HN 0.858 nan 8.210 nan 0.000 0.494 360 L N 3.728 124.883 121.223 -0.114 0.000 2.202 360 L HA 0.107 4.448 4.340 0.002 0.000 0.205 360 L C 1.009 177.842 176.870 -0.061 0.000 1.083 360 L CA 0.766 55.554 54.840 -0.087 0.000 0.790 360 L CB -0.068 41.950 42.059 -0.069 0.000 0.942 360 L HN 0.634 nan 8.230 nan 0.000 0.452 361 S N -1.061 114.608 115.700 -0.052 0.000 2.556 361 S HA 0.639 5.110 4.470 0.002 0.000 0.271 361 S C -1.295 173.289 174.600 -0.027 0.000 1.135 361 S CA -0.534 57.645 58.200 -0.035 0.000 0.858 361 S CB 2.148 65.330 63.200 -0.030 0.000 1.114 361 S HN -0.179 nan 8.310 nan 0.000 0.468 362 V N 4.428 124.332 119.914 -0.017 0.000 2.482 362 V HA 0.491 4.612 4.120 0.002 0.000 0.295 362 V C -0.513 175.575 176.094 -0.010 0.000 1.026 362 V CA -0.875 61.421 62.300 -0.006 0.000 0.856 362 V CB 1.284 33.112 31.823 0.008 0.000 1.001 362 V HN 1.020 nan 8.190 nan 0.000 0.424 363 N N 3.805 122.498 118.700 -0.012 0.000 2.710 363 N HA -0.223 4.518 4.740 0.002 0.000 0.249 363 N C 1.229 176.731 175.510 -0.013 0.000 1.059 363 N CA 1.888 54.930 53.050 -0.014 0.000 0.720 363 N CB -1.078 37.402 38.487 -0.012 0.000 0.983 363 N HN 1.606 nan 8.380 nan 0.000 0.544 364 G N -3.227 105.564 108.800 -0.014 0.000 2.199 364 G HA2 -0.323 3.638 3.960 0.002 0.000 0.254 364 G HA3 -0.323 3.638 3.960 0.002 0.000 0.254 364 G C 0.022 174.914 174.900 -0.013 0.000 0.982 364 G CA 0.232 45.324 45.100 -0.013 0.000 0.632 364 G HN 0.530 nan 8.290 nan 0.000 0.529 365 V N 1.884 121.790 119.914 -0.014 0.000 2.408 365 V HA 0.415 4.536 4.120 0.002 0.000 0.267 365 V C 0.476 176.559 176.094 -0.018 0.000 1.047 365 V CA -0.336 61.955 62.300 -0.014 0.000 0.937 365 V CB 1.483 33.299 31.823 -0.013 0.000 0.999 365 V HN 0.392 nan 8.190 nan 0.000 0.472 366 D N 4.682 125.071 120.400 -0.019 0.000 2.401 366 D HA 0.120 4.762 4.640 0.002 0.000 0.254 366 D C 0.452 176.736 176.300 -0.027 0.000 1.192 366 D CA 0.296 54.282 54.000 -0.023 0.000 0.885 366 D CB 0.863 41.652 40.800 -0.019 0.000 1.147 366 D HN 0.473 nan 8.370 nan 0.000 0.478 367 L N 3.941 125.142 121.223 -0.037 0.000 3.014 367 L HA 0.268 4.609 4.340 0.002 0.000 0.263 367 L C 1.941 178.780 176.870 -0.053 0.000 1.207 367 L CA -0.259 54.555 54.840 -0.043 0.000 1.017 367 L CB 0.146 42.174 42.059 -0.051 0.000 1.360 367 L HN 0.320 nan 8.230 nan 0.000 0.560 368 R N 0.262 120.733 120.500 -0.048 0.000 2.189 368 R HA -0.058 4.283 4.340 0.002 0.000 0.218 368 R C 1.000 177.279 176.300 -0.035 0.000 1.074 368 R CA 0.802 56.872 56.100 -0.050 0.000 0.991 368 R CB 0.014 30.290 30.300 -0.040 0.000 0.883 368 R HN 0.157 nan 8.270 nan 0.000 0.457 369 N N -0.011 118.674 118.700 -0.025 0.000 2.365 369 N HA 0.164 4.905 4.740 0.002 0.000 0.257 369 N C -1.432 174.070 175.510 -0.012 0.000 1.287 369 N CA -0.184 52.857 53.050 -0.015 0.000 0.882 369 N CB 0.943 39.426 38.487 -0.007 0.000 1.250 369 N HN 0.087 nan 8.380 nan 0.000 0.507 370 A N 0.115 122.924 122.820 -0.018 0.000 2.327 370 A HA 0.573 4.894 4.320 0.002 0.000 0.283 370 A C 0.709 178.292 177.584 -0.002 0.000 1.127 370 A CA -0.441 51.589 52.037 -0.013 0.000 0.810 370 A CB 0.290 19.275 19.000 -0.024 0.000 1.066 370 A HN 0.403 nan 8.150 nan 0.000 0.492 371 S N 0.719 116.427 115.700 0.013 0.000 2.608 371 S HA 0.119 4.590 4.470 0.002 0.000 0.261 371 S C 0.982 175.619 174.600 0.061 0.000 1.314 371 S CA 0.669 58.893 58.200 0.040 0.000 0.992 371 S CB 0.115 63.342 63.200 0.046 0.000 0.935 371 S HN 0.868 nan 8.310 nan 0.000 0.564 372 H N 0.395 119.470 119.070 0.008 0.000 2.319 372 H HA -0.118 4.439 4.556 0.002 0.000 0.299 372 H C 2.055 177.395 175.328 0.019 0.000 1.092 372 H CA 2.405 58.465 56.048 0.020 0.000 1.302 372 H CB -0.162 29.615 29.762 0.024 0.000 1.373 372 H HN 0.807 nan 8.280 nan 0.000 0.497 373 E N 0.267 120.576 120.200 0.182 0.000 2.106 373 E HA -0.161 4.190 4.350 0.002 0.000 0.192 373 E C 2.250 178.872 176.600 0.036 0.000 0.984 373 E CA 1.317 57.785 56.400 0.112 0.000 0.806 373 E CB -0.024 29.730 29.700 0.089 0.000 0.750 373 E HN 0.626 nan 8.360 nan 0.000 0.458 374 Q N -0.452 119.360 119.800 0.021 0.000 2.096 374 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 374 Q C 2.154 178.141 176.000 -0.022 0.000 0.982 374 Q CA 1.620 57.424 55.803 0.000 0.000 0.850 374 Q CB -0.232 28.506 28.738 0.001 0.000 0.901 374 Q HN 0.379 nan 8.270 nan 0.000 0.422 375 A N 0.890 123.680 122.820 -0.050 0.000 1.898 375 A HA -0.063 4.258 4.320 0.002 0.000 0.216 375 A C 2.281 179.819 177.584 -0.077 0.000 1.181 375 A CA 1.436 53.428 52.037 -0.074 0.000 0.620 375 A CB -0.758 18.166 19.000 -0.126 0.000 0.819 375 A HN 0.390 nan 8.150 nan 0.000 0.442 376 A N -0.084 122.676 122.820 -0.100 0.000 1.933 376 A HA -0.056 4.265 4.320 0.002 0.000 0.218 376 A C 2.101 179.668 177.584 -0.029 0.000 1.175 376 A CA 1.481 53.479 52.037 -0.065 0.000 0.628 376 A CB -0.564 18.427 19.000 -0.015 0.000 0.814 376 A HN 0.498 nan 8.150 nan 0.000 0.444 377 I N -0.393 120.168 120.570 -0.015 0.000 2.252 377 I HA -0.239 3.932 4.170 0.002 0.000 0.245 377 I C 2.972 179.080 176.117 -0.015 0.000 1.102 377 I CA 0.925 62.219 61.300 -0.010 0.000 1.385 377 I CB -0.363 37.636 38.000 -0.002 0.000 1.064 377 I HN 0.353 nan 8.210 nan 0.000 0.414 378 A N 1.038 123.848 122.820 -0.017 0.000 1.908 378 A HA -0.184 4.137 4.320 0.002 0.000 0.218 378 A C 2.295 179.870 177.584 -0.015 0.000 1.181 378 A CA 1.541 53.570 52.037 -0.014 0.000 0.627 378 A CB -0.835 18.156 19.000 -0.014 0.000 0.818 378 A HN 0.383 nan 8.150 nan 0.000 0.445 379 L N -0.917 120.295 121.223 -0.019 0.000 2.056 379 L HA -0.157 4.184 4.340 0.002 0.000 0.207 379 L C 2.621 179.465 176.870 -0.042 0.000 1.078 379 L CA 1.870 56.695 54.840 -0.025 0.000 0.749 379 L CB -0.340 41.697 42.059 -0.036 0.000 0.901 379 L HN 0.474 nan 8.230 nan 0.000 0.433 380 K N 0.021 120.397 120.400 -0.040 0.000 2.097 380 K HA -0.117 4.204 4.320 0.002 0.000 0.205 380 K C 1.103 177.687 176.600 -0.027 0.000 1.050 380 K CA 1.307 57.571 56.287 -0.038 0.000 0.938 380 K CB 0.168 32.652 32.500 -0.026 0.000 0.718 380 K HN 0.231 nan 8.250 nan 0.000 0.442 381 N N -0.049 118.639 118.700 -0.020 0.000 2.238 381 N HA 0.116 4.858 4.740 0.002 0.000 0.222 381 N C 0.252 175.755 175.510 -0.012 0.000 1.133 381 N CA 0.324 53.365 53.050 -0.013 0.000 0.854 381 N CB 1.182 39.663 38.487 -0.009 0.000 1.041 381 N HN 0.206 nan 8.380 nan 0.000 0.510 382 A N 0.198 123.009 122.820 -0.015 0.000 2.206 382 A HA 0.467 4.788 4.320 0.002 0.000 0.211 382 A C 1.249 178.826 177.584 -0.012 0.000 1.158 382 A CA 0.735 52.764 52.037 -0.013 0.000 0.761 382 A CB -0.332 18.660 19.000 -0.013 0.000 0.801 382 A HN 0.348 nan 8.150 nan 0.000 0.473 383 G N -1.509 107.284 108.800 -0.010 0.000 2.627 383 G HA2 -0.170 3.791 3.960 0.002 0.000 0.214 383 G HA3 -0.170 3.791 3.960 0.002 0.000 0.214 383 G C 0.229 175.129 174.900 -0.001 0.000 1.331 383 G CA 0.075 45.173 45.100 -0.004 0.000 0.891 383 G HN 0.090 nan 8.290 nan 0.000 0.539 384 Q N -0.474 119.335 119.800 0.015 0.000 2.187 384 Q HA 0.113 4.454 4.340 0.002 0.000 0.199 384 Q C 1.290 177.313 176.000 0.038 0.000 0.957 384 Q CA 1.802 57.629 55.803 0.039 0.000 0.857 384 Q CB 0.004 28.780 28.738 0.065 0.000 0.929 384 Q HN 0.595 nan 8.270 nan 0.000 0.453 385 T N 1.213 115.765 114.554 -0.002 0.000 2.791 385 T HA 0.505 4.856 4.350 0.002 0.000 0.288 385 T C -0.636 173.999 174.700 -0.109 0.000 0.999 385 T CA -0.361 61.668 62.100 -0.118 0.000 0.952 385 T CB 1.894 70.731 68.868 -0.051 0.000 0.938 385 T HN -0.251 nan 8.240 nan 0.000 0.444 386 V N 3.686 123.514 119.914 -0.145 0.000 2.448 386 V HA 0.472 4.594 4.120 0.002 0.000 0.295 386 V C 0.212 176.263 176.094 -0.072 0.000 1.025 386 V CA -0.803 61.454 62.300 -0.072 0.000 0.859 386 V CB 1.966 33.770 31.823 -0.032 0.000 0.988 386 V HN 0.898 nan 8.190 nan 0.000 0.431 387 T N 6.547 121.072 114.554 -0.047 0.000 2.743 387 T HA 0.627 4.978 4.350 0.002 0.000 0.292 387 T C -0.205 174.480 174.700 -0.025 0.000 0.972 387 T CA -0.008 62.068 62.100 -0.041 0.000 0.967 387 T CB 0.409 69.256 68.868 -0.035 0.000 0.926 387 T HN 0.381 nan 8.240 nan 0.000 0.459 388 I N 4.150 124.704 120.570 -0.027 0.000 2.441 388 I HA 0.420 4.591 4.170 0.002 0.000 0.295 388 I C -0.386 175.704 176.117 -0.045 0.000 0.994 388 I CA -1.075 60.207 61.300 -0.030 0.000 1.144 388 I CB 1.593 39.574 38.000 -0.031 0.000 1.314 388 I HN 0.338 nan 8.210 nan 0.000 0.445 389 I N 5.439 125.981 120.570 -0.046 0.000 2.312 389 I HA 0.541 4.712 4.170 0.002 0.000 0.290 389 I C 0.301 176.378 176.117 -0.066 0.000 1.008 389 I CA -0.225 61.045 61.300 -0.049 0.000 1.226 389 I CB 1.008 38.984 38.000 -0.040 0.000 1.371 389 I HN 0.566 nan 8.210 nan 0.000 0.468 390 A N 6.411 129.190 122.820 -0.068 0.000 2.413 390 A HA 0.765 5.086 4.320 0.002 0.000 0.307 390 A C -0.723 176.837 177.584 -0.040 0.000 1.087 390 A CA -0.605 51.385 52.037 -0.079 0.000 0.750 390 A CB 2.280 21.218 19.000 -0.104 0.000 1.296 390 A HN 0.691 nan 8.150 nan 0.000 0.423 391 Q N 0.592 120.376 119.800 -0.026 0.000 2.304 391 Q HA 0.410 4.751 4.340 0.002 0.000 0.270 391 Q C -2.132 173.933 176.000 0.108 0.000 1.035 391 Q CA -0.629 55.192 55.803 0.029 0.000 0.781 391 Q CB 1.694 30.435 28.738 0.004 0.000 1.261 391 Q HN 0.737 nan 8.270 nan 0.000 0.444 392 Y N 3.927 124.225 120.300 -0.003 0.000 2.486 392 Y HA 0.237 4.788 4.550 0.002 0.000 0.348 392 Y C -0.845 175.102 175.900 0.078 0.000 1.000 392 Y CA 0.145 58.259 58.100 0.023 0.000 1.253 392 Y CB 0.546 39.006 38.460 0.001 0.000 1.140 392 Y HN 0.491 nan 8.280 nan 0.000 0.526 393 K N 8.566 128.897 120.400 -0.115 0.000 3.084 393 K HA 0.203 4.524 4.320 0.002 0.000 0.172 393 K C -2.232 174.294 176.600 -0.123 0.000 1.078 393 K CA -1.418 54.836 56.287 -0.055 0.000 0.875 393 K CB 1.055 33.695 32.500 0.234 0.000 1.064 393 K HN 0.395 nan 8.250 nan 0.000 0.597 394 P HA -0.155 nan 4.420 nan 0.000 0.219 394 P C 0.611 177.858 177.300 -0.088 0.000 1.150 394 P CA 1.193 64.125 63.100 -0.281 0.000 0.814 394 P CB 0.495 31.933 31.700 -0.437 0.000 0.787 395 E N 0.224 120.361 120.200 -0.104 0.000 2.072 395 E HA -0.172 4.179 4.350 0.002 0.000 0.190 395 E C 2.253 178.803 176.600 -0.084 0.000 0.982 395 E CA 0.792 57.148 56.400 -0.074 0.000 0.803 395 E CB -0.272 29.387 29.700 -0.068 0.000 0.755 395 E HN 0.364 nan 8.360 nan 0.000 0.453 396 E N 0.288 120.457 120.200 -0.050 0.000 2.077 396 E HA -0.250 4.101 4.350 0.002 0.000 0.193 396 E C 1.963 178.479 176.600 -0.141 0.000 0.989 396 E CA 0.986 57.355 56.400 -0.053 0.000 0.800 396 E CB -0.176 29.611 29.700 0.144 0.000 0.746 396 E HN 0.278 nan 8.360 nan 0.000 0.452 397 Y N 1.055 121.144 120.300 -0.351 0.000 2.151 397 Y HA -0.243 4.308 4.550 0.003 0.000 0.284 397 Y C 2.335 178.081 175.900 -0.256 0.000 1.166 397 Y CA 2.124 59.886 58.100 -0.563 0.000 1.163 397 Y CB -0.328 37.848 38.460 -0.472 0.000 0.974 397 Y HN 0.017 nan 8.280 nan 0.000 0.511 398 S N 0.063 115.647 115.700 -0.193 0.000 2.428 398 S HA -0.094 4.377 4.470 0.002 0.000 0.230 398 S C 1.899 176.355 174.600 -0.241 0.000 1.014 398 S CA 0.990 59.072 58.200 -0.197 0.000 0.957 398 S CB -0.197 62.964 63.200 -0.065 0.000 0.784 398 S HN 0.463 nan 8.310 nan 0.000 0.499 399 R N -0.035 120.298 120.500 -0.279 0.000 2.075 399 R HA 0.014 4.355 4.340 0.002 0.000 0.232 399 R C 1.659 177.734 176.300 -0.376 0.000 1.126 399 R CA 1.292 57.185 56.100 -0.344 0.000 0.963 399 R CB -0.327 29.696 30.300 -0.462 0.000 0.858 399 R HN 0.364 nan 8.270 nan 0.000 0.435 400 F N 0.678 120.469 119.950 -0.266 0.000 2.293 400 F HA -0.028 4.500 4.527 0.001 0.000 0.297 400 F C 2.211 177.841 175.800 -0.284 0.000 1.089 400 F CA 0.940 58.792 58.000 -0.247 0.000 1.377 400 F CB 0.130 38.971 39.000 -0.265 0.000 1.051 400 F HN -0.093 nan 8.300 nan 0.000 0.511 401 E N -0.438 119.608 120.200 -0.257 0.000 2.447 401 E HA 0.311 4.662 4.350 0.002 0.000 0.204 401 E C 0.865 177.344 176.600 -0.202 0.000 0.977 401 E CA 0.298 56.504 56.400 -0.324 0.000 0.950 401 E CB 0.175 29.413 29.700 -0.771 0.000 0.975 401 E HN 0.190 nan 8.360 nan 0.000 0.496 402 A N 0.000 122.713 122.820 -0.179 0.000 2.254 402 A HA 0.000 4.321 4.320 0.002 0.000 0.244 402 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 402 A CB 0.000 18.946 19.000 -0.091 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486