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 1c4q_1_D DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELA TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 401 T HA 0.000 nan 4.350 nan 0.000 0.000 401 T C 0.000 174.697 174.700 -0.005 0.000 0.000 401 T CA 0.000 62.101 62.100 0.002 0.000 0.000 401 T CB 0.000 68.873 68.868 0.008 0.000 0.000 402 P HA 0.380 nan 4.420 nan 0.000 0.274 402 P C -0.839 176.445 177.300 -0.027 0.000 1.231 402 P CA -0.323 62.768 63.100 -0.015 0.000 0.790 402 P CB 0.601 32.294 31.700 -0.011 0.000 0.951 403 D N 0.487 120.866 120.400 -0.034 0.000 2.414 403 D HA 0.016 4.637 4.640 -0.032 0.000 0.242 403 D C 0.908 177.173 176.300 -0.058 0.000 1.129 403 D CA -0.156 53.812 54.000 -0.053 0.000 0.885 403 D CB 0.727 41.496 40.800 -0.051 0.000 1.198 403 D HN 0.365 nan 8.370 nan 0.000 0.437 404 c N 2.247 120.797 118.600 -0.083 0.000 2.341 404 c HA 0.353 4.903 4.570 -0.032 0.000 0.372 404 c C 0.049 174.082 174.090 -0.095 0.000 1.430 404 c CA 0.384 56.661 56.329 -0.086 0.000 2.316 404 c CB 0.007 42.451 42.510 -0.110 0.000 2.416 404 c HN 0.524 nan 8.230 nan 0.000 0.583 405 V N -0.544 119.294 119.914 -0.126 0.000 3.012 405 V HA 0.714 4.815 4.120 -0.032 0.000 0.307 405 V C -0.947 175.067 176.094 -0.134 0.000 1.166 405 V CA -0.113 62.113 62.300 -0.124 0.000 0.974 405 V CB 1.186 32.923 31.823 -0.144 0.000 1.040 405 V HN 0.267 nan 8.190 nan 0.000 0.428 406 T N 1.859 116.349 114.554 -0.107 0.000 2.921 406 T HA 0.960 5.291 4.350 -0.032 0.000 0.297 406 T C 0.047 174.696 174.700 -0.086 0.000 1.013 406 T CA 0.116 62.155 62.100 -0.101 0.000 0.990 406 T CB 1.413 70.235 68.868 -0.077 0.000 1.023 406 T HN 1.860 nan 8.240 nan 0.000 0.447 407 G N 2.088 110.836 108.800 -0.086 0.000 2.324 407 G HA2 0.391 4.332 3.960 -0.032 0.000 0.293 407 G HA3 0.391 4.332 3.960 -0.032 0.000 0.293 407 G C -1.882 172.982 174.900 -0.060 0.000 1.297 407 G CA -0.948 44.113 45.100 -0.066 0.000 0.853 407 G HN 0.513 nan 8.290 nan 0.000 0.535 408 K N -0.239 120.136 120.400 -0.042 0.000 2.168 408 K HA 0.509 4.810 4.320 -0.032 0.000 0.258 408 K C 0.262 176.833 176.600 -0.047 0.000 1.010 408 K CA -0.507 55.764 56.287 -0.027 0.000 0.929 408 K CB 1.750 34.245 32.500 -0.009 0.000 0.998 408 K HN 0.339 nan 8.250 nan 0.000 0.479 409 V N 3.866 123.764 119.914 -0.027 0.000 2.439 409 V HA -0.018 4.083 4.120 -0.032 0.000 0.271 409 V C 1.574 177.641 176.094 -0.044 0.000 1.040 409 V CA 0.075 62.345 62.300 -0.050 0.000 1.002 409 V CB 0.548 32.374 31.823 0.005 0.000 1.000 409 V HN 0.618 nan 8.190 nan 0.000 0.477 410 E N 4.283 124.419 120.200 -0.108 0.000 2.046 410 E HA -0.017 4.314 4.350 -0.032 0.000 0.190 410 E C -0.013 176.622 176.600 0.058 0.000 0.982 410 E CA 1.330 57.702 56.400 -0.047 0.000 0.800 410 E CB 0.151 29.798 29.700 -0.089 0.000 0.756 410 E HN 0.849 nan 8.360 nan 0.000 0.449 411 Y N -1.751 118.541 120.300 -0.014 0.000 2.677 411 Y HA 0.518 5.047 4.550 -0.034 0.000 0.334 411 Y C -0.716 175.153 175.900 -0.051 0.000 1.196 411 Y CA -1.391 56.698 58.100 -0.019 0.000 1.059 411 Y CB 0.772 39.217 38.460 -0.025 0.000 1.315 411 Y HN -0.153 nan 8.280 nan 0.000 0.455 412 T N -0.448 114.211 114.554 0.175 0.000 2.916 412 T HA 0.734 5.065 4.350 -0.032 0.000 0.292 412 T C -1.378 173.272 174.700 -0.085 0.000 1.055 412 T CA -0.983 61.061 62.100 -0.093 0.000 1.009 412 T CB 2.482 71.268 68.868 -0.136 0.000 1.118 412 T HN 0.959 nan 8.240 nan 0.000 0.497 413 K N 0.946 121.119 120.400 -0.379 0.000 2.535 413 K HA 0.409 4.710 4.320 -0.032 0.000 0.251 413 K C -2.065 174.381 176.600 -0.257 0.000 0.942 413 K CA -0.878 55.304 56.287 -0.176 0.000 0.798 413 K CB 2.202 34.685 32.500 -0.027 0.000 1.267 413 K HN 0.753 nan 8.250 nan 0.000 0.434 414 Y N 3.863 124.127 120.300 -0.061 0.000 2.327 414 Y HA 0.314 4.841 4.550 -0.038 0.000 0.336 414 Y C -0.391 175.550 175.900 0.069 0.000 1.035 414 Y CA -0.104 58.074 58.100 0.129 0.000 1.165 414 Y CB 0.811 39.397 38.460 0.208 0.000 1.181 414 Y HN 0.587 nan 8.280 nan 0.000 0.494 415 N N 3.884 122.505 118.700 -0.133 0.000 2.489 415 N HA 0.032 4.753 4.740 -0.032 0.000 0.284 415 N C 0.336 175.862 175.510 0.026 0.000 1.158 415 N CA -0.294 52.735 53.050 -0.035 0.000 0.965 415 N CB 1.309 39.750 38.487 -0.077 0.000 1.195 415 N HN 0.803 nan 8.380 nan 0.000 0.506 416 D N -0.037 120.404 120.400 0.067 0.000 2.221 416 D HA -0.167 4.454 4.640 -0.032 0.000 0.204 416 D C 0.427 176.765 176.300 0.064 0.000 0.982 416 D CA 1.126 55.181 54.000 0.092 0.000 0.857 416 D CB 0.105 40.943 40.800 0.063 0.000 0.934 416 D HN 0.579 nan 8.370 nan 0.000 0.475 417 D N -1.193 119.213 120.400 0.011 0.000 2.336 417 D HA -0.021 4.600 4.640 -0.032 0.000 0.228 417 D C 0.005 176.282 176.300 -0.038 0.000 1.120 417 D CA 0.087 54.086 54.000 -0.003 0.000 0.839 417 D CB -0.184 40.609 40.800 -0.011 0.000 0.932 417 D HN 0.130 nan 8.370 nan 0.000 0.509 418 D N -0.416 119.927 120.400 -0.095 0.000 3.028 418 D HA -0.163 4.458 4.640 -0.032 0.000 0.207 418 D C 0.117 176.240 176.300 -0.296 0.000 1.100 418 D CA 1.439 55.310 54.000 -0.215 0.000 0.995 418 D CB -2.004 38.797 40.800 0.001 0.000 1.108 418 D HN 0.574 nan 8.370 nan 0.000 0.421 419 T N -2.036 112.382 114.554 -0.226 0.000 2.816 419 T HA 0.549 4.880 4.350 -0.032 0.000 0.282 419 T C -0.155 174.465 174.700 -0.133 0.000 0.993 419 T CA -0.662 61.352 62.100 -0.142 0.000 0.994 419 T CB 1.811 70.627 68.868 -0.086 0.000 1.025 419 T HN 0.063 nan 8.240 nan 0.000 0.529 420 F N 0.455 120.282 119.950 -0.204 0.000 2.536 420 F HA 0.495 5.017 4.527 -0.009 0.000 0.322 420 F C -0.275 175.528 175.800 0.006 0.000 1.144 420 F CA -0.544 57.385 58.000 -0.119 0.000 0.924 420 F CB 2.002 40.962 39.000 -0.067 0.000 1.181 420 F HN 0.730 nan 8.300 nan 0.000 0.438 421 T N 5.636 120.013 114.554 -0.295 0.000 2.875 421 T HA 0.644 4.975 4.350 -0.032 0.000 0.284 421 T C -0.807 173.756 174.700 -0.229 0.000 0.995 421 T CA -0.478 61.541 62.100 -0.136 0.000 1.060 421 T CB 1.302 70.127 68.868 -0.071 0.000 0.967 421 T HN 0.523 nan 8.240 nan 0.000 0.476 422 V N 0.698 120.565 119.914 -0.077 0.000 2.789 422 V HA 0.866 4.967 4.120 -0.032 0.000 0.311 422 V C -0.871 175.042 176.094 -0.302 0.000 1.073 422 V CA -1.294 60.904 62.300 -0.170 0.000 0.921 422 V CB 1.950 33.740 31.823 -0.055 0.000 1.009 422 V HN 0.657 nan 8.190 nan 0.000 0.426 423 K N 3.013 123.094 120.400 -0.532 0.000 2.339 423 K HA 0.781 5.082 4.320 -0.032 0.000 0.264 423 K C -1.530 174.840 176.600 -0.384 0.000 0.986 423 K CA -0.429 55.502 56.287 -0.594 0.000 0.866 423 K CB 1.548 33.290 32.500 -1.264 0.000 1.103 423 K HN 0.778 nan 8.250 nan 0.000 0.441 424 V N 4.554 124.307 119.914 -0.269 0.000 2.638 424 V HA 0.678 4.779 4.120 -0.032 0.000 0.306 424 V C 0.784 176.784 176.094 -0.156 0.000 1.052 424 V CA 0.069 62.249 62.300 -0.199 0.000 0.885 424 V CB 0.931 32.629 31.823 -0.208 0.000 0.999 424 V HN 1.044 nan 8.190 nan 0.000 0.424 425 G N 4.796 113.527 108.800 -0.115 0.000 2.591 425 G HA2 -0.287 3.654 3.960 -0.032 0.000 0.298 425 G HA3 -0.287 3.654 3.960 -0.032 0.000 0.298 425 G C 0.351 175.207 174.900 -0.073 0.000 1.195 425 G CA 0.702 45.752 45.100 -0.084 0.000 0.989 425 G HN 1.083 nan 8.290 nan 0.000 0.551 426 D N 0.858 121.220 120.400 -0.063 0.000 2.463 426 D HA 0.288 4.909 4.640 -0.032 0.000 0.224 426 D C 0.360 176.633 176.300 -0.044 0.000 1.174 426 D CA 0.255 54.230 54.000 -0.042 0.000 0.829 426 D CB 0.276 41.062 40.800 -0.024 0.000 0.993 426 D HN 0.437 nan 8.370 nan 0.000 0.497 427 K N 0.570 120.922 120.400 -0.079 0.000 2.427 427 K HA 0.351 4.652 4.320 -0.032 0.000 0.252 427 K C -0.643 175.887 176.600 -0.117 0.000 0.931 427 K CA -0.495 55.745 56.287 -0.079 0.000 0.793 427 K CB 2.736 35.179 32.500 -0.096 0.000 1.211 427 K HN 0.036 nan 8.250 nan 0.000 0.426 428 E N 2.885 123.041 120.200 -0.074 0.000 2.174 428 E HA 0.404 4.735 4.350 -0.032 0.000 0.282 428 E C -0.789 175.781 176.600 -0.051 0.000 0.992 428 E CA -0.416 55.938 56.400 -0.076 0.000 0.803 428 E CB 0.951 30.658 29.700 0.011 0.000 1.090 428 E HN 0.306 nan 8.360 nan 0.000 0.396 429 L N 1.920 123.115 121.223 -0.047 0.000 2.371 429 L HA 0.780 5.101 4.340 -0.032 0.000 0.262 429 L C -0.659 176.356 176.870 0.242 0.000 1.006 429 L CA -0.903 53.968 54.840 0.053 0.000 0.818 429 L CB 2.073 44.092 42.059 -0.068 0.000 1.354 429 L HN 0.515 nan 8.230 nan 0.000 0.415 430 A N 0.519 123.507 122.820 0.281 0.000 2.413 430 A HA 0.825 5.126 4.320 -0.032 0.000 0.307 430 A C -0.848 176.673 177.584 -0.104 0.000 1.087 430 A CA -0.514 51.618 52.037 0.157 0.000 0.750 430 A CB 2.129 21.153 19.000 0.041 0.000 1.296 430 A HN 0.548 nan 8.150 nan 0.000 0.423 431 T N 0.024 114.415 114.554 -0.272 0.000 2.893 431 T HA 0.442 4.773 4.350 -0.032 0.000 0.291 431 T C 0.268 174.826 174.700 -0.237 0.000 1.028 431 T CA -0.349 61.426 62.100 -0.542 0.000 0.995 431 T CB 0.779 69.040 68.868 -1.011 0.000 1.051 431 T HN 0.804 nan 8.240 nan 0.000 0.470 432 N N 2.717 121.288 118.700 -0.214 0.000 2.270 432 N HA 0.052 4.773 4.740 -0.032 0.000 0.198 432 N C -0.164 175.276 175.510 -0.116 0.000 1.117 432 N CA -0.318 52.655 53.050 -0.129 0.000 0.845 432 N CB 0.195 38.625 38.487 -0.096 0.000 0.980 432 N HN 0.283 nan 8.380 nan 0.000 0.486 433 R N 0.987 121.400 120.500 -0.145 0.000 2.220 433 R HA 0.346 4.667 4.340 -0.032 0.000 0.340 433 R C 0.786 177.033 176.300 -0.089 0.000 1.076 433 R CA -0.023 56.016 56.100 -0.103 0.000 0.920 433 R CB 0.435 30.673 30.300 -0.103 0.000 1.062 433 R HN 0.209 nan 8.270 nan 0.000 0.469 434 A N 3.532 126.311 122.820 -0.068 0.000 1.940 434 A HA -0.222 4.079 4.320 -0.032 0.000 0.219 434 A C 1.544 179.080 177.584 -0.080 0.000 1.176 434 A CA 1.257 53.253 52.037 -0.068 0.000 0.631 434 A CB -0.179 18.802 19.000 -0.032 0.000 0.814 434 A HN 0.565 nan 8.150 nan 0.000 0.446 435 N N -0.014 118.653 118.700 -0.056 0.000 2.348 435 N HA -0.087 4.634 4.740 -0.032 0.000 0.185 435 N C 1.375 176.856 175.510 -0.048 0.000 1.019 435 N CA 0.992 54.015 53.050 -0.046 0.000 0.880 435 N CB -0.423 38.050 38.487 -0.023 0.000 0.965 435 N HN 0.545 nan 8.380 nan 0.000 0.437 436 L N 0.742 121.939 121.223 -0.044 0.000 2.418 436 L HA -0.035 4.286 4.340 -0.032 0.000 0.218 436 L C 2.115 178.922 176.870 -0.106 0.000 1.125 436 L CA 0.382 55.231 54.840 0.016 0.000 0.835 436 L CB -0.126 41.984 42.059 0.084 0.000 0.953 436 L HN 0.143 nan 8.230 nan 0.000 0.454 437 Q N -0.238 119.368 119.800 -0.322 0.000 2.050 437 Q HA -0.205 4.115 4.340 -0.032 0.000 0.202 437 Q C 2.424 178.154 176.000 -0.451 0.000 0.980 437 Q CA 2.088 57.416 55.803 -0.792 0.000 0.840 437 Q CB -0.218 28.059 28.738 -0.768 0.000 0.898 437 Q HN 0.570 nan 8.270 nan 0.000 0.424 438 S N 0.434 116.002 115.700 -0.221 0.000 2.406 438 S HA -0.030 4.421 4.470 -0.032 0.000 0.228 438 S C 1.980 176.535 174.600 -0.075 0.000 1.020 438 S CA 0.474 58.604 58.200 -0.116 0.000 0.965 438 S CB -0.361 62.788 63.200 -0.085 0.000 0.798 438 S HN 0.245 nan 8.310 nan 0.000 0.488 439 L N 0.610 121.786 121.223 -0.079 0.000 2.027 439 L HA 0.005 4.326 4.340 -0.032 0.000 0.206 439 L C 2.650 179.552 176.870 0.054 0.000 1.074 439 L CA 1.148 55.917 54.840 -0.119 0.000 0.745 439 L CB -0.686 41.274 42.059 -0.164 0.000 0.898 439 L HN 0.296 nan 8.230 nan 0.000 0.433 440 L N -0.687 120.664 121.223 0.212 0.000 2.056 440 L HA -0.225 4.096 4.340 -0.032 0.000 0.207 440 L C 2.553 179.592 176.870 0.281 0.000 1.078 440 L CA 0.804 55.862 54.840 0.364 0.000 0.749 440 L CB -0.399 41.942 42.059 0.470 0.000 0.901 440 L HN 0.215 nan 8.230 nan 0.000 0.433 441 L N -0.794 120.563 121.223 0.223 0.000 2.083 441 L HA -0.176 4.145 4.340 -0.032 0.000 0.209 441 L C 2.604 179.549 176.870 0.125 0.000 1.083 441 L CA 1.624 56.590 54.840 0.210 0.000 0.752 441 L CB -0.370 41.800 42.059 0.186 0.000 0.899 441 L HN 0.094 nan 8.230 nan 0.000 0.433 442 S N -0.394 115.347 115.700 0.069 0.000 2.368 442 S HA -0.172 4.279 4.470 -0.032 0.000 0.225 442 S C 2.090 176.723 174.600 0.055 0.000 1.030 442 S CA 1.124 59.342 58.200 0.028 0.000 0.999 442 S CB -0.561 62.617 63.200 -0.037 0.000 0.844 442 S HN 0.654 nan 8.310 nan 0.000 0.459 443 A N 1.093 123.976 122.820 0.106 0.000 1.933 443 A HA -0.182 4.119 4.320 -0.032 0.000 0.218 443 A C 2.095 179.755 177.584 0.126 0.000 1.175 443 A CA 1.684 53.818 52.037 0.161 0.000 0.628 443 A CB -0.629 18.576 19.000 0.343 0.000 0.814 443 A HN 0.580 nan 8.150 nan 0.000 0.444 444 Q N -0.372 119.505 119.800 0.129 0.000 2.046 444 Q HA -0.111 4.210 4.340 -0.032 0.000 0.200 444 Q C 1.959 178.007 176.000 0.079 0.000 0.975 444 Q CA 1.598 57.462 55.803 0.102 0.000 0.836 444 Q CB -0.224 28.588 28.738 0.123 0.000 0.896 444 Q HN 0.688 nan 8.270 nan 0.000 0.428 445 I N 0.775 121.392 120.570 0.077 0.000 2.226 445 I HA -0.229 3.922 4.170 -0.032 0.000 0.245 445 I C 2.272 178.416 176.117 0.045 0.000 1.100 445 I CA 1.688 63.022 61.300 0.057 0.000 1.374 445 I CB -0.258 37.772 38.000 0.050 0.000 1.057 445 I HN 0.401 nan 8.210 nan 0.000 0.413 446 T N -2.213 112.368 114.554 0.045 0.000 3.129 446 T HA 0.238 4.569 4.350 -0.032 0.000 0.251 446 T C 1.457 176.180 174.700 0.039 0.000 1.117 446 T CA 0.395 62.516 62.100 0.035 0.000 1.034 446 T CB 0.302 69.186 68.868 0.028 0.000 0.968 446 T HN 0.526 nan 8.240 nan 0.000 0.526 447 G N 1.784 110.612 108.800 0.046 0.000 2.160 447 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.244 447 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.244 447 G C 0.010 174.936 174.900 0.043 0.000 1.022 447 G CA 0.164 45.288 45.100 0.040 0.000 0.741 447 G HN 0.584 nan 8.290 nan 0.000 0.508 448 M N 0.594 120.232 119.600 0.063 0.000 2.245 448 M HA 0.277 4.738 4.480 -0.032 0.000 0.330 448 M C 0.786 177.119 176.300 0.056 0.000 1.098 448 M CA 0.628 55.974 55.300 0.076 0.000 1.172 448 M CB 0.427 33.108 32.600 0.136 0.000 1.467 448 M HN 0.128 nan 8.290 nan 0.000 0.454 449 T N 2.536 117.114 114.554 0.040 0.000 2.771 449 T HA 0.480 4.811 4.350 -0.032 0.000 0.291 449 T C -0.318 174.373 174.700 -0.014 0.000 0.954 449 T CA -0.783 61.319 62.100 0.004 0.000 1.045 449 T CB 0.571 69.436 68.868 -0.005 0.000 0.917 449 T HN 0.541 nan 8.240 nan 0.000 0.484 450 V N 1.283 121.157 119.914 -0.066 0.000 2.815 450 V HA 0.871 4.972 4.120 -0.032 0.000 0.314 450 V C -0.282 175.704 176.094 -0.180 0.000 1.064 450 V CA -0.676 61.526 62.300 -0.163 0.000 0.952 450 V CB 2.122 33.807 31.823 -0.231 0.000 1.020 450 V HN 0.759 nan 8.190 nan 0.000 0.439 451 T N 5.033 119.455 114.554 -0.219 0.000 2.809 451 T HA 0.640 4.971 4.350 -0.032 0.000 0.284 451 T C -0.354 174.200 174.700 -0.243 0.000 0.992 451 T CA -0.097 61.890 62.100 -0.188 0.000 0.957 451 T CB 0.948 69.736 68.868 -0.133 0.000 0.942 451 T HN 0.657 nan 8.240 nan 0.000 0.439 452 I N 3.529 123.940 120.570 -0.266 0.000 2.336 452 I HA 0.379 4.530 4.170 -0.032 0.000 0.292 452 I C 0.224 176.224 176.117 -0.195 0.000 0.991 452 I CA -0.732 60.372 61.300 -0.326 0.000 1.227 452 I CB 1.255 38.916 38.000 -0.566 0.000 1.366 452 I HN 0.309 nan 8.210 nan 0.000 0.466 453 K N 4.260 124.593 120.400 -0.111 0.000 2.235 453 K HA 0.639 4.940 4.320 -0.032 0.000 0.266 453 K C -0.518 176.078 176.600 -0.006 0.000 0.980 453 K CA -0.467 55.788 56.287 -0.053 0.000 0.849 453 K CB 2.037 34.520 32.500 -0.029 0.000 1.098 453 K HN 0.554 nan 8.250 nan 0.000 0.445 454 T N 1.012 115.557 114.554 -0.014 0.000 2.977 454 T HA 0.167 4.498 4.350 -0.032 0.000 0.345 454 T C -0.355 174.342 174.700 -0.004 0.000 1.562 454 T CA -0.698 61.409 62.100 0.012 0.000 1.090 454 T CB 1.002 69.894 68.868 0.038 0.000 1.383 454 T HN 0.653 nan 8.240 nan 0.000 0.484 455 N N 1.582 120.288 118.700 0.010 0.000 2.457 455 N HA 0.217 4.938 4.740 -0.032 0.000 0.180 455 N C 0.889 176.415 175.510 0.028 0.000 1.050 455 N CA 0.488 53.549 53.050 0.018 0.000 0.906 455 N CB 0.237 38.739 38.487 0.026 0.000 0.968 455 N HN 0.611 nan 8.380 nan 0.000 0.445 456 A N 0.441 123.256 122.820 -0.008 0.000 3.215 456 A HA 0.200 4.501 4.320 -0.032 0.000 0.269 456 A C -0.083 177.325 177.584 -0.293 0.000 1.517 456 A CA -0.393 51.594 52.037 -0.082 0.000 1.221 456 A CB -0.514 18.422 19.000 -0.107 0.000 1.160 456 A HN 0.382 nan 8.150 nan 0.000 0.620 457 c N 2.863 121.408 118.600 -0.092 0.000 2.756 457 c HA 0.560 5.111 4.570 -0.032 0.000 0.504 457 c C 0.203 174.281 174.090 -0.019 0.000 1.028 457 c CA -0.229 56.045 56.329 -0.092 0.000 1.167 457 c CB -2.617 39.873 42.510 -0.033 0.000 1.444 457 c HN 0.842 nan 8.230 nan 0.000 0.577 458 H N 0.233 119.300 119.070 -0.005 0.000 2.990 458 H HA 0.460 4.998 4.556 -0.031 0.000 0.336 458 H C -0.669 174.659 175.328 -0.001 0.000 1.306 458 H CA -0.969 55.077 56.048 -0.004 0.000 1.118 458 H CB -0.020 29.743 29.762 0.001 0.000 1.856 458 H HN 0.084 nan 8.280 nan 0.000 0.538 459 N N 0.461 119.252 118.700 0.152 0.000 2.447 459 N HA 0.263 4.984 4.740 -0.032 0.000 0.263 459 N C 1.143 176.740 175.510 0.146 0.000 1.226 459 N CA 1.923 55.029 53.050 0.092 0.000 0.906 459 N CB 0.918 39.454 38.487 0.081 0.000 1.060 459 N HN 1.080 nan 8.380 nan 0.000 0.468 460 G N 1.174 110.011 108.800 0.062 0.000 2.176 460 G HA2 -0.212 3.729 3.960 -0.032 0.000 0.253 460 G HA3 -0.212 3.729 3.960 -0.032 0.000 0.253 460 G C 0.551 175.471 174.900 0.033 0.000 0.979 460 G CA 0.039 45.183 45.100 0.074 0.000 0.641 460 G HN 0.845 nan 8.290 nan 0.000 0.530 461 G N 0.258 108.964 108.800 -0.157 0.000 2.544 461 G HA2 0.626 4.567 3.960 -0.032 0.000 0.242 461 G HA3 0.626 4.567 3.960 -0.032 0.000 0.242 461 G C 0.728 175.589 174.900 -0.065 0.000 1.247 461 G CA 0.587 45.483 45.100 -0.340 0.000 0.840 461 G HN 1.206 nan 8.290 nan 0.000 0.578 462 G N -0.587 108.199 108.800 -0.023 0.000 2.476 462 G HA2 0.703 4.644 3.960 -0.032 0.000 0.286 462 G HA3 0.703 4.644 3.960 -0.032 0.000 0.286 462 G C -0.786 174.187 174.900 0.122 0.000 1.177 462 G CA -0.494 44.626 45.100 0.034 0.000 0.870 462 G HN 1.063 nan 8.290 nan 0.000 0.528 463 F N -1.426 118.495 119.950 -0.049 0.000 2.686 463 F HA 0.665 5.171 4.527 -0.036 0.000 0.311 463 F C 0.377 176.163 175.800 -0.023 0.000 1.128 463 F CA -0.603 57.371 58.000 -0.044 0.000 0.946 463 F CB 1.670 40.634 39.000 -0.060 0.000 1.336 463 F HN 0.508 nan 8.300 nan 0.000 0.457 464 S N -1.799 113.904 115.700 0.006 0.000 2.648 464 S HA 0.339 4.790 4.470 -0.032 0.000 0.270 464 S C -0.444 174.230 174.600 0.123 0.000 1.080 464 S CA -0.267 57.895 58.200 -0.063 0.000 1.159 464 S CB -0.164 63.003 63.200 -0.055 0.000 1.091 464 S HN 0.672 nan 8.310 nan 0.000 0.605 465 E N 1.496 121.824 120.200 0.212 0.000 2.156 465 E HA 0.650 4.981 4.350 -0.032 0.000 0.279 465 E C -1.490 175.165 176.600 0.091 0.000 0.965 465 E CA -0.682 55.792 56.400 0.124 0.000 0.789 465 E CB 2.204 31.941 29.700 0.063 0.000 1.098 465 E HN 0.164 nan 8.360 nan 0.000 0.397 466 V N 4.342 124.251 119.914 -0.009 0.000 2.733 466 V HA 0.408 4.509 4.120 -0.032 0.000 0.306 466 V C -0.475 175.414 176.094 -0.340 0.000 1.084 466 V CA -0.731 61.420 62.300 -0.249 0.000 0.905 466 V CB 1.814 33.394 31.823 -0.405 0.000 1.010 466 V HN 0.601 nan 8.190 nan 0.000 0.424 467 I N 4.125 124.478 120.570 -0.362 0.000 2.354 467 I HA 0.510 4.661 4.170 -0.032 0.000 0.292 467 I C -1.124 174.786 176.117 -0.346 0.000 0.989 467 I CA -0.237 60.922 61.300 -0.234 0.000 1.188 467 I CB 1.482 39.418 38.000 -0.107 0.000 1.342 467 I HN 0.435 nan 8.210 nan 0.000 0.457 468 F N 5.713 125.667 119.950 0.007 0.000 2.411 468 F HA 0.585 5.105 4.527 -0.011 0.000 0.352 468 F C 0.504 176.305 175.800 0.002 0.000 1.123 468 F CA -0.474 57.530 58.000 0.006 0.000 1.044 468 F CB 1.108 40.116 39.000 0.013 0.000 1.135 468 F HN 0.330 nan 8.300 nan 0.000 0.461 469 R N 0.000 120.588 120.500 0.147 0.000 2.786 469 R HA 0.000 4.321 4.340 -0.032 0.000 0.208 469 R CA 0.000 56.153 56.100 0.088 0.000 0.921 469 R CB 0.000 30.324 30.300 0.040 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535