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 1jjh_1_A DATA FIRST_RESID 325 DATA SEQUENCE ASCFALISGT ANQVKCYRFR VKKNHRHRYE NCTTTWFTVX XXXXXXXXQA DATA SEQUENCE QILITFGSPS QRQDFLKHVP LPPGMNISGF TASLDF 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 325 A HA 0.000 nan 4.320 nan 0.000 0.244 325 A C 0.000 177.542 177.584 -0.070 0.000 1.274 325 A CA 0.000 51.963 52.037 -0.124 0.000 0.836 325 A CB 0.000 18.837 19.000 -0.272 0.000 0.831 326 S N -1.761 113.889 115.700 -0.084 0.000 2.787 326 S HA 0.309 4.779 4.470 0.000 0.000 0.255 326 S C 0.145 174.831 174.600 0.145 0.000 1.051 326 S CA 0.563 58.861 58.200 0.163 0.000 1.124 326 S CB -0.314 62.967 63.200 0.135 0.000 1.104 326 S HN 1.663 nan 8.310 nan 0.000 0.623 327 C N 2.508 121.696 119.300 -0.187 0.000 2.281 327 C HA 0.860 5.320 4.460 0.000 0.000 0.325 327 C C -1.148 173.712 174.990 -0.216 0.000 1.282 327 C CA -0.558 58.447 59.018 -0.022 0.000 1.640 327 C CB -1.080 26.680 27.740 0.033 0.000 2.288 327 C HN 0.487 nan 8.230 nan 0.000 0.507 328 F N 3.236 123.362 119.950 0.294 0.000 2.675 328 F HA 0.820 5.347 4.527 0.000 0.000 0.324 328 F C 0.274 176.309 175.800 0.391 0.000 1.106 328 F CA -0.628 57.570 58.000 0.329 0.000 0.970 328 F CB 1.472 40.593 39.000 0.201 0.000 1.385 328 F HN 0.702 nan 8.300 nan 0.000 0.489 329 A N 1.366 124.538 122.820 0.587 0.000 2.488 329 A HA 0.734 5.054 4.320 0.000 0.000 0.298 329 A C -2.400 175.391 177.584 0.344 0.000 1.044 329 A CA -0.529 51.772 52.037 0.440 0.000 0.693 329 A CB 1.621 20.876 19.000 0.425 0.000 1.272 329 A HN 0.690 nan 8.150 nan 0.000 0.402 330 L N 3.011 124.428 121.223 0.323 0.000 2.305 330 L HA 0.790 5.130 4.340 0.000 0.000 0.284 330 L C -1.450 175.461 176.870 0.069 0.000 1.013 330 L CA -0.436 54.531 54.840 0.211 0.000 0.819 330 L CB 0.909 43.150 42.059 0.304 0.000 1.227 330 L HN 0.543 nan 8.230 nan 0.000 0.417 331 I N 3.789 124.325 120.570 -0.057 0.000 2.412 331 I HA 0.589 4.759 4.170 0.000 0.000 0.296 331 I C 0.035 176.002 176.117 -0.251 0.000 0.987 331 I CA 0.313 61.502 61.300 -0.184 0.000 1.180 331 I CB 1.940 39.736 38.000 -0.339 0.000 1.340 331 I HN 0.615 nan 8.210 nan 0.000 0.455 332 S N 2.706 118.271 115.700 -0.224 0.000 2.599 332 S HA 0.997 5.467 4.470 0.000 0.000 0.294 332 S C -0.039 174.451 174.600 -0.184 0.000 1.094 332 S CA -0.476 57.593 58.200 -0.220 0.000 0.931 332 S CB 2.135 65.244 63.200 -0.153 0.000 1.093 332 S HN 1.061 nan 8.310 nan 0.000 0.488 333 G N 0.754 109.459 108.800 -0.159 0.000 2.351 333 G HA2 0.374 4.334 3.960 0.000 0.000 0.279 333 G HA3 0.374 4.334 3.960 0.000 0.000 0.279 333 G C -0.534 174.326 174.900 -0.066 0.000 1.297 333 G CA -0.165 44.875 45.100 -0.100 0.000 0.886 333 G HN 0.968 nan 8.290 nan 0.000 0.493 334 T N -1.014 113.523 114.554 -0.027 0.000 2.813 334 T HA 0.542 4.892 4.350 0.000 0.000 0.297 334 T C 1.905 176.614 174.700 0.016 0.000 1.036 334 T CA 1.053 63.163 62.100 0.017 0.000 1.044 334 T CB 1.309 70.190 68.868 0.021 0.000 0.993 334 T HN 1.990 nan 8.240 nan 0.000 0.535 335 A N 1.753 124.625 122.820 0.087 0.000 1.917 335 A HA -0.157 4.163 4.320 0.000 0.000 0.219 335 A C 2.313 179.922 177.584 0.041 0.000 1.182 335 A CA 1.932 54.028 52.037 0.098 0.000 0.633 335 A CB -1.196 17.932 19.000 0.214 0.000 0.819 335 A HN 0.841 nan 8.150 nan 0.000 0.448 336 N N -0.458 118.265 118.700 0.038 0.000 2.171 336 N HA -0.101 4.639 4.740 0.000 0.000 0.184 336 N C 1.967 177.495 175.510 0.029 0.000 1.021 336 N CA 1.533 54.599 53.050 0.027 0.000 0.854 336 N CB -0.369 38.130 38.487 0.020 0.000 0.994 336 N HN 0.659 nan 8.380 nan 0.000 0.426 337 Q N -0.089 119.724 119.800 0.021 0.000 2.030 337 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 337 Q C 1.990 178.020 176.000 0.049 0.000 0.986 337 Q CA 1.298 57.120 55.803 0.031 0.000 0.843 337 Q CB -0.248 28.488 28.738 -0.004 0.000 0.904 337 Q HN 0.136 nan 8.270 nan 0.000 0.420 338 V N 1.471 121.378 119.914 -0.013 0.000 2.287 338 V HA -0.304 3.816 4.120 0.000 0.000 0.248 338 V C 2.358 178.490 176.094 0.063 0.000 1.053 338 V CA 1.977 64.257 62.300 -0.032 0.000 1.027 338 V CB -0.555 31.176 31.823 -0.154 0.000 0.646 338 V HN 0.356 nan 8.190 nan 0.000 0.447 339 K N -0.877 119.550 120.400 0.046 0.000 2.057 339 K HA -0.216 4.104 4.320 0.000 0.000 0.207 339 K C 2.143 178.823 176.600 0.134 0.000 1.049 339 K CA 2.140 58.474 56.287 0.077 0.000 0.931 339 K CB -0.343 32.185 32.500 0.047 0.000 0.714 339 K HN 0.537 nan 8.250 nan 0.000 0.440 340 C N 0.107 119.480 119.300 0.123 0.000 2.464 340 C HA -0.042 4.419 4.460 0.000 0.000 0.278 340 C C 2.431 177.563 174.990 0.237 0.000 1.375 340 C CA 0.079 59.190 59.018 0.155 0.000 1.761 340 C CB -0.999 26.790 27.740 0.081 0.000 1.944 340 C HN 0.562 nan 8.230 nan 0.000 0.509 341 Y N 2.070 122.421 120.300 0.085 0.000 2.114 341 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 341 Y C 2.797 178.747 175.900 0.084 0.000 1.143 341 Y CA 2.076 60.218 58.100 0.069 0.000 1.135 341 Y CB -0.517 37.959 38.460 0.026 0.000 0.980 341 Y HN 0.153 nan 8.280 nan 0.000 0.499 342 R N -0.480 120.168 120.500 0.247 0.000 2.083 342 R HA -0.255 4.085 4.340 0.000 0.000 0.237 342 R C 2.336 178.685 176.300 0.082 0.000 1.137 342 R CA 2.012 58.183 56.100 0.119 0.000 0.951 342 R CB -0.898 29.486 30.300 0.141 0.000 0.851 342 R HN 0.509 nan 8.270 nan 0.000 0.434 343 F N 1.141 121.102 119.950 0.019 0.000 2.126 343 F HA -0.185 4.342 4.527 0.000 0.000 0.299 343 F C 2.400 178.207 175.800 0.011 0.000 1.096 343 F CA 1.644 59.659 58.000 0.025 0.000 1.255 343 F CB -0.094 38.924 39.000 0.030 0.000 0.997 343 F HN -0.051 nan 8.300 nan 0.000 0.479 344 R N -0.219 120.306 120.500 0.040 0.000 2.062 344 R HA -0.118 4.222 4.340 0.000 0.000 0.231 344 R C 2.214 178.467 176.300 -0.077 0.000 1.136 344 R CA 1.690 57.760 56.100 -0.050 0.000 0.948 344 R CB -0.731 29.566 30.300 -0.006 0.000 0.845 344 R HN 0.238 nan 8.270 nan 0.000 0.430 345 V N 1.492 121.326 119.914 -0.134 0.000 2.469 345 V HA -0.274 3.846 4.120 0.000 0.000 0.251 345 V C 2.345 178.531 176.094 0.153 0.000 1.064 345 V CA 1.782 64.067 62.300 -0.026 0.000 1.066 345 V CB -0.416 31.254 31.823 -0.254 0.000 0.667 345 V HN 0.355 nan 8.190 nan 0.000 0.461 346 K N -0.367 120.062 120.400 0.049 0.000 2.076 346 K HA -0.129 4.191 4.320 0.000 0.000 0.204 346 K C 2.163 178.751 176.600 -0.020 0.000 1.051 346 K CA 0.915 57.280 56.287 0.130 0.000 0.949 346 K CB 0.049 32.587 32.500 0.063 0.000 0.726 346 K HN 0.235 nan 8.250 nan 0.000 0.443 347 K N 0.493 120.766 120.400 -0.212 0.000 2.186 347 K HA -0.000 4.320 4.320 0.000 0.000 0.202 347 K C 1.233 177.739 176.600 -0.157 0.000 1.052 347 K CA 1.166 57.306 56.287 -0.246 0.000 0.965 347 K CB -0.051 32.164 32.500 -0.475 0.000 0.746 347 K HN 0.344 nan 8.250 nan 0.000 0.457 348 N N -0.736 117.873 118.700 -0.152 0.000 2.348 348 N HA 0.012 4.752 4.740 0.000 0.000 0.183 348 N C 0.118 175.356 175.510 -0.453 0.000 1.094 348 N CA 0.128 53.009 53.050 -0.281 0.000 0.885 348 N CB 0.380 38.659 38.487 -0.346 0.000 1.065 348 N HN 0.189 nan 8.380 nan 0.000 0.472 349 H N -0.847 118.234 119.070 0.019 0.000 2.549 349 H HA 0.297 4.853 4.556 0.000 0.000 0.253 349 H C 0.836 176.232 175.328 0.114 0.000 1.170 349 H CA -0.327 55.723 56.048 0.004 0.000 0.943 349 H CB 0.599 30.337 29.762 -0.039 0.000 1.849 349 H HN -0.114 nan 8.280 nan 0.000 0.603 350 R N 1.269 121.886 120.500 0.195 0.000 2.154 350 R HA -0.164 4.176 4.340 0.000 0.000 0.248 350 R C 1.726 177.965 176.300 -0.101 0.000 1.155 350 R CA 1.857 57.974 56.100 0.029 0.000 0.979 350 R CB -0.373 29.927 30.300 -0.001 0.000 0.869 350 R HN 0.637 nan 8.270 nan 0.000 0.452 351 H N -1.921 117.128 119.070 -0.035 0.000 2.551 351 H HA 0.169 4.725 4.556 0.000 0.000 0.266 351 H C 0.842 176.203 175.328 0.055 0.000 0.977 351 H CA 0.450 56.473 56.048 -0.040 0.000 1.163 351 H CB -0.072 29.670 29.762 -0.033 0.000 1.381 351 H HN 0.195 nan 8.280 nan 0.000 0.581 352 R N 0.229 120.663 120.500 -0.110 0.000 2.310 352 R HA 0.117 4.457 4.340 0.000 0.000 0.202 352 R C -0.403 176.200 176.300 0.505 0.000 0.933 352 R CA 0.160 56.378 56.100 0.197 0.000 1.054 352 R CB 0.195 30.670 30.300 0.291 0.000 0.985 352 R HN 0.441 nan 8.270 nan 0.000 0.489 353 Y N -3.888 116.480 120.300 0.112 0.000 2.638 353 Y HA 0.336 4.886 4.550 0.000 0.000 0.335 353 Y C 0.444 176.224 175.900 -0.201 0.000 1.155 353 Y CA -1.255 56.736 58.100 -0.182 0.000 1.046 353 Y CB 1.161 39.333 38.460 -0.480 0.000 1.303 353 Y HN -0.277 nan 8.280 nan 0.000 0.460 354 E N 1.332 121.349 120.200 -0.305 0.000 2.038 354 E HA 0.175 4.525 4.350 0.000 0.000 0.190 354 E C -0.595 175.869 176.600 -0.226 0.000 0.967 354 E CA 0.536 56.772 56.400 -0.273 0.000 0.816 354 E CB 0.218 29.791 29.700 -0.213 0.000 0.784 354 E HN 0.842 nan 8.360 nan 0.000 0.456 355 N N -1.637 117.034 118.700 -0.049 0.000 2.610 355 N HA 0.351 5.091 4.740 0.000 0.000 0.264 355 N C -2.028 173.576 175.510 0.157 0.000 1.348 355 N CA -0.725 52.373 53.050 0.081 0.000 0.819 355 N CB 2.484 40.974 38.487 0.005 0.000 1.521 355 N HN 0.089 nan 8.380 nan 0.000 0.497 356 C N 0.994 120.399 119.300 0.175 0.000 2.797 356 C HA 0.744 5.204 4.460 0.000 0.000 0.306 356 C C -0.090 174.957 174.990 0.095 0.000 1.207 356 C CA -0.234 58.827 59.018 0.071 0.000 1.507 356 C CB 0.683 28.416 27.740 -0.012 0.000 2.028 356 C HN 0.830 nan 8.230 nan 0.000 0.475 357 T N 1.482 116.105 114.554 0.114 0.000 2.881 357 T HA 0.679 5.029 4.350 0.000 0.000 0.278 357 T C 0.399 175.190 174.700 0.152 0.000 0.982 357 T CA 0.060 62.252 62.100 0.154 0.000 0.989 357 T CB 1.128 70.148 68.868 0.253 0.000 1.058 357 T HN 0.977 nan 8.240 nan 0.000 0.529 358 T N -0.372 114.279 114.554 0.161 0.000 2.754 358 T HA 0.365 4.715 4.350 0.000 0.000 0.286 358 T C 0.359 175.150 174.700 0.150 0.000 0.997 358 T CA -0.750 61.429 62.100 0.132 0.000 0.982 358 T CB -0.180 68.761 68.868 0.121 0.000 1.027 358 T HN 0.709 nan 8.240 nan 0.000 0.529 359 T N 2.662 117.247 114.554 0.051 0.000 2.916 359 T HA 0.359 4.709 4.350 0.000 0.000 0.303 359 T C -0.250 174.435 174.700 -0.024 0.000 1.025 359 T CA -0.321 61.708 62.100 -0.117 0.000 1.142 359 T CB -0.211 68.568 68.868 -0.148 0.000 0.947 359 T HN 0.688 nan 8.240 nan 0.000 0.544 360 W N 1.947 123.068 121.300 -0.298 0.000 3.062 360 W HA 0.727 5.387 4.660 0.000 0.000 0.336 360 W C -2.028 174.202 176.519 -0.481 0.000 1.224 360 W CA -1.540 55.674 57.345 -0.220 0.000 1.159 360 W CB 0.571 29.979 29.460 -0.086 0.000 1.454 360 W HN 0.435 nan 8.180 nan 0.000 0.569 361 F N 0.072 120.225 119.950 0.338 0.000 2.691 361 F HA 0.589 5.116 4.527 0.000 0.000 0.334 361 F C 0.287 176.263 175.800 0.293 0.000 1.107 361 F CA -1.115 57.004 58.000 0.198 0.000 0.991 361 F CB 1.717 40.771 39.000 0.090 0.000 1.400 361 F HN -0.008 nan 8.300 nan 0.000 0.503 362 T N 1.725 116.524 114.554 0.410 0.000 2.767 362 T HA 0.521 4.871 4.350 0.000 0.000 0.284 362 T C -0.031 174.782 174.700 0.188 0.000 0.973 362 T CA -0.481 61.778 62.100 0.265 0.000 0.996 362 T CB 1.231 70.219 68.868 0.201 0.000 0.927 362 T HN 0.239 nan 8.240 nan 0.000 0.456 374 A N 2.662 125.370 122.820 -0.186 0.000 2.466 374 A HA 0.381 4.701 4.320 0.000 0.000 0.238 374 A C -0.341 176.817 177.584 -0.710 0.000 1.074 374 A CA 0.372 51.965 52.037 -0.740 0.000 0.774 374 A CB 0.509 19.249 19.000 -0.435 0.000 1.015 374 A HN 0.505 nan 8.150 nan 0.000 0.498 375 Q N 0.330 119.500 119.800 -1.051 0.000 2.315 375 Q HA 0.579 4.919 4.340 0.000 0.000 0.273 375 Q C -1.091 174.109 176.000 -1.333 0.000 1.053 375 Q CA -0.279 54.791 55.803 -1.221 0.000 0.817 375 Q CB 2.097 29.685 28.738 -1.917 0.000 1.326 375 Q HN 0.844 nan 8.270 nan 0.000 0.423 376 I N -1.271 118.881 120.570 -0.696 0.000 2.730 376 I HA 0.657 4.827 4.170 0.000 0.000 0.298 376 I C -1.335 174.797 176.117 0.025 0.000 1.089 376 I CA -1.378 59.762 61.300 -0.266 0.000 1.041 376 I CB 1.987 39.916 38.000 -0.118 0.000 1.235 376 I HN 0.358 nan 8.210 nan 0.000 0.423 377 L N 5.788 127.173 121.223 0.270 0.000 2.333 377 L HA 0.638 4.978 4.340 0.000 0.000 0.280 377 L C -0.861 176.090 176.870 0.136 0.000 1.004 377 L CA -0.367 54.632 54.840 0.264 0.000 0.820 377 L CB 1.450 43.714 42.059 0.343 0.000 1.247 377 L HN 0.548 nan 8.230 nan 0.000 0.416 378 I N 3.617 124.224 120.570 0.062 0.000 2.404 378 I HA 0.441 4.611 4.170 0.000 0.000 0.293 378 I C 0.144 176.074 176.117 -0.311 0.000 0.992 378 I CA -0.540 60.641 61.300 -0.198 0.000 1.149 378 I CB 2.076 39.839 38.000 -0.395 0.000 1.315 378 I HN 0.654 nan 8.210 nan 0.000 0.446 379 T N 2.071 116.341 114.554 -0.474 0.000 2.943 379 T HA 0.717 5.067 4.350 0.000 0.000 0.284 379 T C -0.700 173.412 174.700 -0.980 0.000 1.015 379 T CA -0.551 61.178 62.100 -0.619 0.000 1.042 379 T CB 1.439 70.053 68.868 -0.423 0.000 1.055 379 T HN 0.222 nan 8.240 nan 0.000 0.500 380 F N -0.763 118.997 119.950 -0.317 0.000 2.578 380 F HA 0.605 5.132 4.527 0.000 0.000 0.311 380 F C 1.279 176.966 175.800 -0.189 0.000 1.094 380 F CA -1.207 56.675 58.000 -0.197 0.000 0.923 380 F CB 2.043 40.946 39.000 -0.161 0.000 1.230 380 F HN 0.794 nan 8.300 nan 0.000 0.450 381 G N 0.407 109.235 108.800 0.045 0.000 2.598 381 G HA2 0.273 4.233 3.960 0.000 0.000 0.215 381 G HA3 0.273 4.233 3.960 0.000 0.000 0.215 381 G C 0.049 174.962 174.900 0.022 0.000 1.131 381 G CA 0.900 46.001 45.100 0.001 0.000 0.785 381 G HN 0.715 nan 8.290 nan 0.000 0.539 382 S N -2.468 113.268 115.700 0.060 0.000 2.611 382 S HA 0.432 4.902 4.470 0.000 0.000 0.270 382 S C -2.784 171.827 174.600 0.019 0.000 1.131 382 S CA -0.728 57.492 58.200 0.033 0.000 0.826 382 S CB 1.426 64.642 63.200 0.026 0.000 1.095 382 S HN -0.160 nan 8.310 nan 0.000 0.461 383 P HA -0.021 nan 4.420 nan 0.000 0.216 383 P C 1.483 178.753 177.300 -0.049 0.000 1.150 383 P CA 1.598 64.674 63.100 -0.040 0.000 0.837 383 P CB -0.056 31.632 31.700 -0.019 0.000 0.786 384 S N -0.470 115.224 115.700 -0.011 0.000 2.351 384 S HA -0.268 4.203 4.470 0.000 0.000 0.220 384 S C 2.062 176.671 174.600 0.015 0.000 1.035 384 S CA 1.474 59.678 58.200 0.006 0.000 1.031 384 S CB -0.991 62.223 63.200 0.023 0.000 0.928 384 S HN 0.298 nan 8.310 nan 0.000 0.433 385 Q N 0.997 120.822 119.800 0.042 0.000 2.112 385 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 385 Q C 2.378 178.403 176.000 0.042 0.000 0.987 385 Q CA 1.356 57.221 55.803 0.103 0.000 0.858 385 Q CB -0.130 28.718 28.738 0.184 0.000 0.905 385 Q HN 0.376 nan 8.270 nan 0.000 0.420 386 R N -0.153 120.202 120.500 -0.241 0.000 2.115 386 R HA -0.189 4.151 4.340 0.000 0.000 0.230 386 R C 2.124 178.252 176.300 -0.286 0.000 1.111 386 R CA 1.673 57.284 56.100 -0.815 0.000 0.976 386 R CB -0.023 29.618 30.300 -1.097 0.000 0.870 386 R HN 0.247 nan 8.270 nan 0.000 0.445 387 Q N 1.030 120.755 119.800 -0.126 0.000 2.046 387 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 387 Q C 1.418 177.447 176.000 0.049 0.000 0.975 387 Q CA 2.283 58.064 55.803 -0.036 0.000 0.836 387 Q CB -0.329 28.398 28.738 -0.019 0.000 0.896 387 Q HN 0.432 nan 8.270 nan 0.000 0.428 388 D N -1.377 119.081 120.400 0.095 0.000 2.117 388 D HA -0.178 4.462 4.640 0.000 0.000 0.197 388 D C 1.556 178.020 176.300 0.274 0.000 0.987 388 D CA 1.039 55.157 54.000 0.197 0.000 0.829 388 D CB -0.222 40.662 40.800 0.141 0.000 0.961 388 D HN 0.312 nan 8.370 nan 0.000 0.460 389 F N 0.733 120.709 119.950 0.043 0.000 2.069 389 F HA -0.107 4.420 4.527 0.000 0.000 0.298 389 F C 1.864 177.678 175.800 0.023 0.000 1.113 389 F CA 1.321 59.353 58.000 0.054 0.000 1.214 389 F CB -0.246 38.818 39.000 0.108 0.000 0.978 389 F HN -0.017 nan 8.300 nan 0.000 0.474 390 L N 0.086 121.421 121.223 0.187 0.000 2.187 390 L HA -0.231 4.109 4.340 0.000 0.000 0.213 390 L C 2.125 178.972 176.870 -0.039 0.000 1.100 390 L CA 1.084 55.963 54.840 0.064 0.000 0.765 390 L CB -0.612 41.475 42.059 0.046 0.000 0.904 390 L HN 0.051 nan 8.230 nan 0.000 0.437 391 K N -1.064 119.323 120.400 -0.022 0.000 2.400 391 K HA -0.003 4.317 4.320 0.000 0.000 0.194 391 K C 1.294 177.712 176.600 -0.303 0.000 1.033 391 K CA 0.885 57.090 56.287 -0.137 0.000 1.021 391 K CB 0.034 32.448 32.500 -0.143 0.000 0.808 391 K HN 0.425 nan 8.250 nan 0.000 0.505 392 H N -1.473 117.503 119.070 -0.157 0.000 3.058 392 H HA 0.191 4.747 4.556 0.000 0.000 0.258 392 H C -0.292 174.828 175.328 -0.347 0.000 1.015 392 H CA -0.124 55.831 56.048 -0.156 0.000 1.210 392 H CB 0.995 30.731 29.762 -0.043 0.000 1.481 392 H HN -0.250 nan 8.280 nan 0.000 0.492 393 V N 3.540 123.170 119.914 -0.473 0.000 2.328 393 V HA 0.287 4.407 4.120 0.000 0.000 0.278 393 V C -2.193 173.732 176.094 -0.281 0.000 1.021 393 V CA -1.879 60.033 62.300 -0.647 0.000 0.838 393 V CB 1.338 32.430 31.823 -1.219 0.000 0.999 393 V HN 0.103 nan 8.190 nan 0.000 0.447 394 P HA 0.264 nan 4.420 nan 0.000 0.281 394 P C -0.638 176.698 177.300 0.060 0.000 1.252 394 P CA -0.494 62.584 63.100 -0.036 0.000 0.778 394 P CB 0.748 32.436 31.700 -0.020 0.000 0.895 395 L N 6.723 127.979 121.223 0.054 0.000 2.363 395 L HA 0.359 4.699 4.340 0.000 0.000 0.286 395 L C -2.207 174.689 176.870 0.044 0.000 1.106 395 L CA -1.956 52.923 54.840 0.066 0.000 0.859 395 L CB -0.388 41.680 42.059 0.015 0.000 1.223 395 L HN 0.279 nan 8.230 nan 0.000 0.446 396 P HA 0.128 nan 4.420 nan 0.000 0.267 396 P C -2.519 174.789 177.300 0.013 0.000 1.200 396 P CA -0.744 62.386 63.100 0.050 0.000 0.772 396 P CB -0.212 31.538 31.700 0.083 0.000 0.855 397 P HA 0.012 nan 4.420 nan 0.000 0.262 397 P C 1.037 178.334 177.300 -0.006 0.000 1.182 397 P CA 1.527 64.627 63.100 0.000 0.000 0.761 397 P CB 0.077 31.780 31.700 0.004 0.000 0.795 398 G N 1.845 110.637 108.800 -0.014 0.000 2.241 398 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 398 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 398 G C 0.194 175.072 174.900 -0.036 0.000 0.998 398 G CA -0.158 44.931 45.100 -0.019 0.000 0.621 398 G HN 0.457 nan 8.290 nan 0.000 0.519 399 M N 0.525 120.096 119.600 -0.049 0.000 2.359 399 M HA 0.427 4.908 4.480 0.000 0.000 0.322 399 M C 0.292 176.539 176.300 -0.088 0.000 1.166 399 M CA -0.211 55.035 55.300 -0.089 0.000 1.067 399 M CB 1.068 33.589 32.600 -0.132 0.000 1.523 399 M HN 0.269 nan 8.290 nan 0.000 0.467 400 N N 0.797 119.432 118.700 -0.109 0.000 2.328 400 N HA 0.783 5.523 4.740 0.000 0.000 0.299 400 N C -1.502 173.954 175.510 -0.091 0.000 1.179 400 N CA -0.822 52.179 53.050 -0.081 0.000 0.793 400 N CB 2.948 41.400 38.487 -0.059 0.000 1.366 400 N HN 0.533 nan 8.380 nan 0.000 0.493 401 I N 0.564 121.106 120.570 -0.047 0.000 2.649 401 I HA 0.293 4.463 4.170 0.000 0.000 0.289 401 I C -1.547 174.569 176.117 -0.001 0.000 1.222 401 I CA -0.185 61.107 61.300 -0.014 0.000 1.046 401 I CB 1.543 39.547 38.000 0.007 0.000 1.272 401 I HN 0.459 nan 8.210 nan 0.000 0.425 402 S N 4.610 120.331 115.700 0.035 0.000 2.521 402 S HA 0.721 5.191 4.470 0.000 0.000 0.295 402 S C -0.148 174.411 174.600 -0.070 0.000 1.098 402 S CA -0.603 57.556 58.200 -0.068 0.000 0.999 402 S CB 1.864 65.020 63.200 -0.073 0.000 1.034 402 S HN 0.802 nan 8.310 nan 0.000 0.483 403 G N 1.385 110.056 108.800 -0.215 0.000 2.377 403 G HA2 0.689 4.649 3.960 0.000 0.000 0.299 403 G HA3 0.689 4.649 3.960 0.000 0.000 0.299 403 G C -1.234 173.488 174.900 -0.297 0.000 1.150 403 G CA -0.267 44.770 45.100 -0.105 0.000 0.847 403 G HN 0.454 nan 8.290 nan 0.000 0.501 404 F N -0.522 119.512 119.950 0.141 0.000 2.599 404 F HA 0.575 5.102 4.527 0.000 0.000 0.311 404 F C 0.265 176.194 175.800 0.215 0.000 1.076 404 F CA -0.634 57.451 58.000 0.141 0.000 0.937 404 F CB 3.003 42.068 39.000 0.108 0.000 1.282 404 F HN 0.341 nan 8.300 nan 0.000 0.460 405 T N 1.805 116.585 114.554 0.377 0.000 2.841 405 T HA 0.807 5.157 4.350 0.000 0.000 0.285 405 T C -1.040 173.813 174.700 0.255 0.000 0.991 405 T CA -0.655 61.624 62.100 0.299 0.000 0.966 405 T CB 1.509 70.477 68.868 0.168 0.000 0.962 405 T HN 0.762 nan 8.240 nan 0.000 0.438 406 A N 2.311 125.295 122.820 0.273 0.000 2.454 406 A HA 0.885 5.205 4.320 0.000 0.000 0.302 406 A C -0.526 177.128 177.584 0.117 0.000 1.079 406 A CA -0.788 51.322 52.037 0.121 0.000 0.731 406 A CB 1.598 20.555 19.000 -0.072 0.000 1.299 406 A HN 0.673 nan 8.150 nan 0.000 0.413 407 S N 0.441 116.163 115.700 0.036 0.000 2.513 407 S HA 0.560 5.031 4.470 0.000 0.000 0.299 407 S C -0.728 173.851 174.600 -0.034 0.000 1.087 407 S CA -0.524 57.689 58.200 0.022 0.000 1.012 407 S CB 1.442 64.654 63.200 0.020 0.000 1.044 407 S HN 0.787 nan 8.310 nan 0.000 0.485 408 L N 2.851 124.055 121.223 -0.032 0.000 2.360 408 L HA 0.315 4.655 4.340 0.000 0.000 0.276 408 L C 0.289 177.102 176.870 -0.094 0.000 1.121 408 L CA 0.645 55.432 54.840 -0.087 0.000 0.845 408 L CB 0.226 42.255 42.059 -0.049 0.000 1.143 408 L HN 0.622 nan 8.230 nan 0.000 0.452 409 D N 4.350 124.633 120.400 -0.194 0.000 2.566 409 D HA 0.145 4.785 4.640 0.000 0.000 0.253 409 D C -0.067 176.243 176.300 0.015 0.000 0.992 409 D CA 1.233 55.168 54.000 -0.108 0.000 0.940 409 D CB 0.189 40.901 40.800 -0.147 0.000 1.095 409 D HN 0.444 nan 8.370 nan 0.000 0.480 410 F N 0.000 119.944 119.950 -0.010 0.000 2.286 410 F HA 0.000 4.527 4.527 0.000 0.000 0.279 410 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 410 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 410 F HN 0.000 nan 8.300 nan 0.000 0.574