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 1qnu_1_D DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL 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 0.000 174.690 174.700 -0.016 0.000 0.000 401 T CA 0.000 62.094 62.100 -0.010 0.000 0.000 401 T CB 0.000 68.863 68.868 -0.008 0.000 0.000 402 P HA 0.372 nan 4.420 nan 0.000 0.274 402 P C -0.823 176.455 177.300 -0.037 0.000 1.231 402 P CA -0.317 62.769 63.100 -0.023 0.000 0.790 402 P CB 0.622 32.312 31.700 -0.017 0.000 0.951 403 D N 0.616 120.990 120.400 -0.043 0.000 2.443 403 D HA 0.012 4.665 4.640 0.023 0.000 0.239 403 D C 0.915 177.176 176.300 -0.065 0.000 1.136 403 D CA -0.146 53.818 54.000 -0.061 0.000 0.879 403 D CB 0.699 41.464 40.800 -0.058 0.000 1.195 403 D HN 0.370 nan 8.370 nan 0.000 0.443 404 c N 2.068 120.613 118.600 -0.092 0.000 2.463 404 c HA 0.367 4.951 4.570 0.023 0.000 0.322 404 c C 0.038 174.067 174.090 -0.101 0.000 1.556 404 c CA 0.388 56.660 56.329 -0.094 0.000 2.225 404 c CB 0.024 42.461 42.510 -0.122 0.000 1.995 404 c HN 0.521 nan 8.230 nan 0.000 0.678 405 V N -0.235 119.597 119.914 -0.137 0.000 2.971 405 V HA 0.726 4.860 4.120 0.023 0.000 0.309 405 V C -0.866 175.144 176.094 -0.140 0.000 1.130 405 V CA -0.087 62.136 62.300 -0.129 0.000 0.964 405 V CB 1.213 32.950 31.823 -0.144 0.000 1.029 405 V HN 0.353 nan 8.190 nan 0.000 0.427 406 T N 2.027 116.515 114.554 -0.109 0.000 2.886 406 T HA 0.959 5.323 4.350 0.023 0.000 0.292 406 T C 0.108 174.756 174.700 -0.086 0.000 1.012 406 T CA 0.187 62.226 62.100 -0.102 0.000 0.982 406 T CB 1.364 70.186 68.868 -0.077 0.000 1.018 406 T HN 1.814 nan 8.240 nan 0.000 0.451 407 G N 2.039 110.789 108.800 -0.084 0.000 2.327 407 G HA2 0.330 4.304 3.960 0.023 0.000 0.291 407 G HA3 0.330 4.304 3.960 0.023 0.000 0.291 407 G C -1.923 172.943 174.900 -0.056 0.000 1.290 407 G CA -0.934 44.128 45.100 -0.063 0.000 0.857 407 G HN 0.570 nan 8.290 nan 0.000 0.520 408 K N -0.112 120.264 120.400 -0.039 0.000 2.118 408 K HA 0.535 4.869 4.320 0.023 0.000 0.264 408 K C -0.014 176.563 176.600 -0.038 0.000 1.000 408 K CA -0.589 55.685 56.287 -0.022 0.000 0.929 408 K CB 2.318 34.815 32.500 -0.005 0.000 1.021 408 K HN 0.282 nan 8.250 nan 0.000 0.463 409 V N 2.821 122.724 119.914 -0.019 0.000 2.446 409 V HA -0.036 4.098 4.120 0.023 0.000 0.276 409 V C 1.768 177.842 176.094 -0.033 0.000 1.030 409 V CA 0.373 62.650 62.300 -0.037 0.000 1.033 409 V CB 0.570 32.403 31.823 0.018 0.000 0.993 409 V HN 0.847 nan 8.190 nan 0.000 0.477 410 E N 4.224 124.369 120.200 -0.093 0.000 2.051 410 E HA -0.025 4.339 4.350 0.023 0.000 0.189 410 E C -0.066 176.571 176.600 0.060 0.000 0.979 410 E CA 0.994 57.372 56.400 -0.037 0.000 0.803 410 E CB 0.370 30.020 29.700 -0.082 0.000 0.761 410 E HN 0.825 nan 8.360 nan 0.000 0.451 411 Y N -2.125 118.170 120.300 -0.008 0.000 2.677 411 Y HA 0.474 5.037 4.550 0.022 0.000 0.334 411 Y C -0.937 174.935 175.900 -0.047 0.000 1.196 411 Y CA -1.030 57.061 58.100 -0.016 0.000 1.059 411 Y CB 0.853 39.299 38.460 -0.023 0.000 1.315 411 Y HN -0.133 nan 8.280 nan 0.000 0.455 412 T N -0.506 114.146 114.554 0.164 0.000 2.906 412 T HA 0.727 5.091 4.350 0.023 0.000 0.295 412 T C -1.442 173.183 174.700 -0.126 0.000 1.075 412 T CA -0.983 61.051 62.100 -0.109 0.000 1.005 412 T CB 2.490 71.259 68.868 -0.165 0.000 1.136 412 T HN 0.957 nan 8.240 nan 0.000 0.498 413 K N 0.919 121.051 120.400 -0.446 0.000 2.535 413 K HA 0.400 4.733 4.320 0.023 0.000 0.251 413 K C -2.057 174.364 176.600 -0.298 0.000 0.942 413 K CA -0.867 55.285 56.287 -0.225 0.000 0.798 413 K CB 2.260 34.732 32.500 -0.046 0.000 1.267 413 K HN 0.767 nan 8.250 nan 0.000 0.434 414 Y N 3.893 124.136 120.300 -0.095 0.000 2.327 414 Y HA 0.314 4.874 4.550 0.015 0.000 0.336 414 Y C -0.365 175.553 175.900 0.030 0.000 1.035 414 Y CA -0.081 58.075 58.100 0.093 0.000 1.165 414 Y CB 0.810 39.361 38.460 0.152 0.000 1.181 414 Y HN 0.584 nan 8.280 nan 0.000 0.494 415 N N 3.760 122.313 118.700 -0.244 0.000 2.482 415 N HA 0.043 4.796 4.740 0.023 0.000 0.279 415 N C 0.265 175.730 175.510 -0.075 0.000 1.182 415 N CA -0.318 52.659 53.050 -0.122 0.000 0.969 415 N CB 1.295 39.694 38.487 -0.146 0.000 1.201 415 N HN 0.818 nan 8.380 nan 0.000 0.523 416 D N -0.206 120.193 120.400 -0.003 0.000 2.218 416 D HA -0.158 4.496 4.640 0.023 0.000 0.204 416 D C 0.392 176.706 176.300 0.023 0.000 0.976 416 D CA 1.093 55.117 54.000 0.040 0.000 0.853 416 D CB 0.121 40.937 40.800 0.026 0.000 0.939 416 D HN 0.566 nan 8.370 nan 0.000 0.481 417 D N -1.238 119.143 120.400 -0.031 0.000 2.325 417 D HA -0.016 4.638 4.640 0.023 0.000 0.225 417 D C -0.002 176.296 176.300 -0.004 0.000 1.096 417 D CA 0.082 54.078 54.000 -0.007 0.000 0.844 417 D CB -0.135 40.646 40.800 -0.031 0.000 0.925 417 D HN 0.114 nan 8.370 nan 0.000 0.513 418 D N -0.367 119.957 120.400 -0.127 0.000 3.090 418 D HA -0.146 4.507 4.640 0.023 0.000 0.215 418 D C 0.025 176.118 176.300 -0.345 0.000 1.140 418 D CA 1.366 55.182 54.000 -0.307 0.000 0.937 418 D CB -1.956 38.851 40.800 0.011 0.000 1.108 418 D HN 0.561 nan 8.370 nan 0.000 0.420 419 T N -2.315 112.106 114.554 -0.222 0.000 2.862 419 T HA 0.620 4.984 4.350 0.023 0.000 0.276 419 T C -0.146 174.514 174.700 -0.066 0.000 0.974 419 T CA -0.737 61.341 62.100 -0.037 0.000 0.966 419 T CB 1.954 70.867 68.868 0.075 0.000 1.072 419 T HN 0.037 nan 8.240 nan 0.000 0.538 420 F N 0.221 120.121 119.950 -0.084 0.000 2.529 420 F HA 0.550 5.096 4.527 0.031 0.000 0.320 420 F C -0.274 175.594 175.800 0.114 0.000 1.118 420 F CA -0.519 57.456 58.000 -0.041 0.000 0.915 420 F CB 2.189 41.182 39.000 -0.012 0.000 1.161 420 F HN 0.722 nan 8.300 nan 0.000 0.445 421 T N 5.044 119.500 114.554 -0.162 0.000 2.859 421 T HA 0.643 5.006 4.350 0.023 0.000 0.281 421 T C -1.340 173.272 174.700 -0.148 0.000 1.005 421 T CA -0.549 61.544 62.100 -0.012 0.000 1.025 421 T CB 1.726 70.610 68.868 0.026 0.000 0.977 421 T HN 0.463 nan 8.240 nan 0.000 0.458 422 V N 2.792 122.702 119.914 -0.007 0.000 2.789 422 V HA 0.765 4.899 4.120 0.023 0.000 0.311 422 V C -1.346 174.597 176.094 -0.252 0.000 1.073 422 V CA -0.952 61.278 62.300 -0.117 0.000 0.921 422 V CB 2.170 34.008 31.823 0.026 0.000 1.009 422 V HN 0.769 nan 8.190 nan 0.000 0.426 423 K N 4.826 124.927 120.400 -0.499 0.000 2.367 423 K HA 0.740 5.074 4.320 0.023 0.000 0.263 423 K C -1.794 174.589 176.600 -0.362 0.000 1.000 423 K CA -0.294 55.655 56.287 -0.564 0.000 0.891 423 K CB 1.536 33.300 32.500 -1.227 0.000 1.117 423 K HN 0.480 nan 8.250 nan 0.000 0.443 424 V N 4.523 124.287 119.914 -0.250 0.000 2.638 424 V HA 0.688 4.822 4.120 0.023 0.000 0.306 424 V C 0.803 176.809 176.094 -0.147 0.000 1.052 424 V CA 0.059 62.247 62.300 -0.188 0.000 0.885 424 V CB 0.927 32.628 31.823 -0.204 0.000 0.999 424 V HN 1.045 nan 8.190 nan 0.000 0.424 425 G N 4.727 113.462 108.800 -0.108 0.000 2.591 425 G HA2 -0.287 3.687 3.960 0.023 0.000 0.298 425 G HA3 -0.287 3.687 3.960 0.023 0.000 0.298 425 G C 0.376 175.236 174.900 -0.067 0.000 1.195 425 G CA 0.679 45.732 45.100 -0.078 0.000 0.989 425 G HN 1.060 nan 8.290 nan 0.000 0.551 426 D N 0.775 121.142 120.400 -0.055 0.000 2.424 426 D HA 0.257 4.911 4.640 0.023 0.000 0.220 426 D C 0.365 176.644 176.300 -0.035 0.000 1.150 426 D CA 0.258 54.237 54.000 -0.034 0.000 0.831 426 D CB 0.284 41.073 40.800 -0.018 0.000 0.981 426 D HN 0.369 nan 8.370 nan 0.000 0.500 427 K N 0.717 121.077 120.400 -0.067 0.000 2.316 427 K HA 0.366 4.700 4.320 0.023 0.000 0.251 427 K C -0.704 175.842 176.600 -0.090 0.000 0.934 427 K CA -0.509 55.739 56.287 -0.064 0.000 0.802 427 K CB 2.706 35.155 32.500 -0.085 0.000 1.171 427 K HN 0.077 nan 8.250 nan 0.000 0.426 428 E N 3.745 123.921 120.200 -0.039 0.000 2.113 428 E HA 0.367 4.731 4.350 0.023 0.000 0.273 428 E C -1.019 175.599 176.600 0.030 0.000 0.924 428 E CA -0.407 55.977 56.400 -0.027 0.000 0.764 428 E CB 0.697 30.424 29.700 0.046 0.000 1.104 428 E HN 0.370 nan 8.360 nan 0.000 0.406 429 L N 4.308 125.557 121.223 0.043 0.000 2.333 429 L HA 0.633 4.986 4.340 0.023 0.000 0.263 429 L C -0.536 176.550 176.870 0.359 0.000 1.014 429 L CA -1.231 53.702 54.840 0.155 0.000 0.820 429 L CB 1.257 43.339 42.059 0.038 0.000 1.352 429 L HN 0.498 nan 8.230 nan 0.000 0.421 430 F N -1.129 118.965 119.950 0.239 0.000 2.611 430 F HA 0.880 5.418 4.527 0.019 0.000 0.324 430 F C -0.485 175.230 175.800 -0.142 0.000 1.061 430 F CA -0.677 57.396 58.000 0.122 0.000 0.954 430 F CB 2.061 41.079 39.000 0.030 0.000 1.301 430 F HN 0.350 nan 8.300 nan 0.000 0.482 431 T N 0.952 115.349 114.554 -0.262 0.000 2.909 431 T HA 0.319 4.683 4.350 0.023 0.000 0.299 431 T C -0.353 174.331 174.700 -0.027 0.000 1.073 431 T CA -0.585 61.161 62.100 -0.590 0.000 0.999 431 T CB 1.052 69.309 68.868 -1.018 0.000 1.098 431 T HN 0.895 nan 8.240 nan 0.000 0.477 432 N N 2.357 121.050 118.700 -0.011 0.000 2.230 432 N HA 0.097 4.851 4.740 0.023 0.000 0.202 432 N C -0.121 175.499 175.510 0.183 0.000 1.119 432 N CA -0.376 52.773 53.050 0.164 0.000 0.851 432 N CB 0.205 38.799 38.487 0.178 0.000 0.990 432 N HN 0.249 nan 8.380 nan 0.000 0.497 433 R N 0.667 121.210 120.500 0.072 0.000 2.210 433 R HA 0.092 4.446 4.340 0.023 0.000 0.338 433 R C 0.168 176.608 176.300 0.233 0.000 1.062 433 R CA -0.523 55.643 56.100 0.109 0.000 0.902 433 R CB -0.149 30.156 30.300 0.009 0.000 1.050 433 R HN 0.229 nan 8.270 nan 0.000 0.461 434 W N 2.043 123.318 121.300 -0.042 0.000 2.342 434 W HA -0.128 4.532 4.660 0.000 0.000 0.297 434 W C 1.453 177.937 176.519 -0.059 0.000 1.213 434 W CA 0.670 57.991 57.345 -0.040 0.000 1.251 434 W CB -0.471 28.981 29.460 -0.012 0.000 1.136 434 W HN 0.526 nan 8.180 nan 0.000 0.526 435 N N 0.091 118.900 118.700 0.182 0.000 2.166 435 N HA -0.133 4.621 4.740 0.023 0.000 0.186 435 N C 1.777 177.307 175.510 0.034 0.000 1.019 435 N CA 1.264 54.365 53.050 0.085 0.000 0.856 435 N CB -0.946 37.585 38.487 0.073 0.000 0.993 435 N HN 0.216 nan 8.380 nan 0.000 0.426 436 L N 1.216 122.467 121.223 0.046 0.000 2.362 436 L HA -0.120 4.234 4.340 0.023 0.000 0.219 436 L C 2.277 179.102 176.870 -0.074 0.000 1.134 436 L CA 0.623 55.503 54.840 0.066 0.000 0.807 436 L CB -0.240 41.892 42.059 0.122 0.000 0.927 436 L HN 0.196 nan 8.230 nan 0.000 0.447 437 Q N -0.363 119.262 119.800 -0.292 0.000 2.050 437 Q HA -0.202 4.151 4.340 0.023 0.000 0.202 437 Q C 2.447 178.152 176.000 -0.491 0.000 0.980 437 Q CA 2.092 57.412 55.803 -0.806 0.000 0.840 437 Q CB -0.164 28.102 28.738 -0.787 0.000 0.898 437 Q HN 0.607 nan 8.270 nan 0.000 0.424 438 S N 0.342 115.904 115.700 -0.230 0.000 2.436 438 S HA -0.013 4.471 4.470 0.023 0.000 0.228 438 S C 1.986 176.546 174.600 -0.067 0.000 1.014 438 S CA 0.402 58.530 58.200 -0.119 0.000 0.950 438 S CB -0.353 62.796 63.200 -0.084 0.000 0.784 438 S HN 0.235 nan 8.310 nan 0.000 0.504 439 L N 0.652 121.838 121.223 -0.060 0.000 2.056 439 L HA 0.011 4.365 4.340 0.023 0.000 0.207 439 L C 2.589 179.491 176.870 0.053 0.000 1.078 439 L CA 1.151 55.934 54.840 -0.095 0.000 0.749 439 L CB -0.673 41.314 42.059 -0.119 0.000 0.901 439 L HN 0.297 nan 8.230 nan 0.000 0.433 440 L N -0.708 120.646 121.223 0.218 0.000 2.109 440 L HA -0.198 4.156 4.340 0.023 0.000 0.207 440 L C 2.509 179.549 176.870 0.283 0.000 1.086 440 L CA 0.622 55.679 54.840 0.362 0.000 0.760 440 L CB -0.309 42.029 42.059 0.464 0.000 0.910 440 L HN 0.226 nan 8.230 nan 0.000 0.437 441 L N -0.878 120.479 121.223 0.223 0.000 2.093 441 L HA -0.143 4.210 4.340 0.023 0.000 0.208 441 L C 2.550 179.492 176.870 0.120 0.000 1.085 441 L CA 1.556 56.520 54.840 0.207 0.000 0.755 441 L CB -0.285 41.882 42.059 0.181 0.000 0.904 441 L HN 0.074 nan 8.230 nan 0.000 0.435 442 S N -0.339 115.400 115.700 0.065 0.000 2.382 442 S HA -0.105 4.379 4.470 0.023 0.000 0.228 442 S C 2.057 176.685 174.600 0.046 0.000 1.027 442 S CA 1.008 59.222 58.200 0.024 0.000 0.991 442 S CB -0.465 62.710 63.200 -0.042 0.000 0.823 442 S HN 0.643 nan 8.310 nan 0.000 0.469 443 A N 1.131 124.008 122.820 0.096 0.000 1.968 443 A HA -0.114 4.220 4.320 0.023 0.000 0.217 443 A C 2.079 179.736 177.584 0.121 0.000 1.169 443 A CA 1.407 53.531 52.037 0.146 0.000 0.638 443 A CB -0.548 18.644 19.000 0.320 0.000 0.812 443 A HN 0.556 nan 8.150 nan 0.000 0.446 444 Q N -0.221 119.655 119.800 0.126 0.000 2.046 444 Q HA -0.108 4.246 4.340 0.023 0.000 0.200 444 Q C 1.879 177.925 176.000 0.077 0.000 0.975 444 Q CA 1.662 57.526 55.803 0.101 0.000 0.836 444 Q CB -0.243 28.568 28.738 0.122 0.000 0.896 444 Q HN 0.660 nan 8.270 nan 0.000 0.428 445 I N 0.808 121.421 120.570 0.073 0.000 2.361 445 I HA -0.201 3.983 4.170 0.023 0.000 0.251 445 I C 1.798 177.939 176.117 0.041 0.000 1.133 445 I CA 1.596 62.928 61.300 0.053 0.000 1.413 445 I CB -0.115 37.913 38.000 0.045 0.000 1.073 445 I HN 0.395 nan 8.210 nan 0.000 0.424 446 T N -2.533 112.045 114.554 0.042 0.000 3.134 446 T HA 0.340 4.704 4.350 0.023 0.000 0.260 446 T C 1.305 176.027 174.700 0.037 0.000 1.027 446 T CA 0.192 62.312 62.100 0.033 0.000 0.913 446 T CB 0.368 69.250 68.868 0.024 0.000 1.046 446 T HN 0.458 nan 8.240 nan 0.000 0.553 447 G N 2.170 110.996 108.800 0.043 0.000 2.249 447 G HA2 -0.281 3.692 3.960 0.023 0.000 0.273 447 G HA3 -0.281 3.692 3.960 0.023 0.000 0.273 447 G C 0.041 174.967 174.900 0.043 0.000 1.036 447 G CA 0.380 45.503 45.100 0.039 0.000 0.824 447 G HN 0.611 nan 8.290 nan 0.000 0.504 448 M N 0.102 119.740 119.600 0.064 0.000 2.226 448 M HA 0.287 4.781 4.480 0.023 0.000 0.324 448 M C 0.777 177.113 176.300 0.061 0.000 1.112 448 M CA 0.493 55.840 55.300 0.078 0.000 1.176 448 M CB 0.609 33.291 32.600 0.137 0.000 1.430 448 M HN 0.095 nan 8.290 nan 0.000 0.462 449 T N 2.509 117.091 114.554 0.047 0.000 2.744 449 T HA 0.492 4.856 4.350 0.023 0.000 0.291 449 T C -0.493 174.203 174.700 -0.007 0.000 0.957 449 T CA -0.719 61.388 62.100 0.010 0.000 1.002 449 T CB 0.489 69.357 68.868 -0.000 0.000 0.919 449 T HN 0.529 nan 8.240 nan 0.000 0.468 450 V N 1.639 121.518 119.914 -0.059 0.000 2.815 450 V HA 0.865 4.999 4.120 0.023 0.000 0.314 450 V C -0.281 175.704 176.094 -0.182 0.000 1.064 450 V CA -0.657 61.551 62.300 -0.153 0.000 0.952 450 V CB 2.163 33.852 31.823 -0.223 0.000 1.020 450 V HN 0.728 nan 8.190 nan 0.000 0.439 451 T N 5.303 119.722 114.554 -0.225 0.000 2.809 451 T HA 0.641 5.004 4.350 0.023 0.000 0.284 451 T C -0.358 174.184 174.700 -0.262 0.000 0.992 451 T CA -0.044 61.937 62.100 -0.199 0.000 0.957 451 T CB 0.830 69.614 68.868 -0.140 0.000 0.942 451 T HN 0.654 nan 8.240 nan 0.000 0.439 452 I N 3.577 123.971 120.570 -0.294 0.000 2.336 452 I HA 0.376 4.559 4.170 0.023 0.000 0.292 452 I C 0.197 176.176 176.117 -0.231 0.000 0.991 452 I CA -0.724 60.355 61.300 -0.369 0.000 1.227 452 I CB 1.269 38.886 38.000 -0.639 0.000 1.366 452 I HN 0.302 nan 8.210 nan 0.000 0.466 453 K N 4.372 124.683 120.400 -0.148 0.000 2.265 453 K HA 0.637 4.971 4.320 0.023 0.000 0.267 453 K C -0.533 176.044 176.600 -0.038 0.000 0.994 453 K CA -0.469 55.769 56.287 -0.081 0.000 0.860 453 K CB 1.983 34.451 32.500 -0.052 0.000 1.099 453 K HN 0.544 nan 8.250 nan 0.000 0.448 454 T N 0.896 115.424 114.554 -0.043 0.000 2.957 454 T HA 0.173 4.536 4.350 0.023 0.000 0.336 454 T C -0.322 174.362 174.700 -0.025 0.000 1.462 454 T CA -0.686 61.402 62.100 -0.020 0.000 1.073 454 T CB 1.110 69.972 68.868 -0.010 0.000 1.319 454 T HN 0.657 nan 8.240 nan 0.000 0.485 455 N N 1.304 119.998 118.700 -0.010 0.000 2.446 455 N HA 0.217 4.971 4.740 0.023 0.000 0.179 455 N C 0.904 176.430 175.510 0.027 0.000 1.054 455 N CA 0.409 53.463 53.050 0.008 0.000 0.905 455 N CB 0.221 38.718 38.487 0.016 0.000 0.973 455 N HN 0.606 nan 8.380 nan 0.000 0.448 456 A N 0.538 123.354 122.820 -0.007 0.000 3.260 456 A HA 0.182 4.516 4.320 0.023 0.000 0.268 456 A C -0.040 177.406 177.584 -0.230 0.000 1.491 456 A CA -0.360 51.654 52.037 -0.039 0.000 1.181 456 A CB -0.578 18.376 19.000 -0.076 0.000 1.137 456 A HN 0.380 nan 8.150 nan 0.000 0.642 457 c N 2.896 121.459 118.600 -0.061 0.000 2.756 457 c HA 0.546 5.130 4.570 0.023 0.000 0.504 457 c C 0.166 174.254 174.090 -0.003 0.000 1.028 457 c CA -0.176 56.106 56.329 -0.077 0.000 1.167 457 c CB -2.614 39.880 42.510 -0.028 0.000 1.444 457 c HN 0.838 nan 8.230 nan 0.000 0.577 458 H N 0.474 119.552 119.070 0.013 0.000 3.014 458 H HA 0.444 5.014 4.556 0.023 0.000 0.337 458 H C -0.717 174.634 175.328 0.039 0.000 1.320 458 H CA -0.949 55.112 56.048 0.021 0.000 1.128 458 H CB -0.111 29.666 29.762 0.027 0.000 1.862 458 H HN 0.120 nan 8.280 nan 0.000 0.536 459 N N 0.490 119.292 118.700 0.170 0.000 2.357 459 N HA 0.229 4.983 4.740 0.023 0.000 0.257 459 N C 1.324 176.959 175.510 0.208 0.000 1.250 459 N CA 2.151 55.280 53.050 0.132 0.000 0.862 459 N CB 0.824 39.380 38.487 0.116 0.000 1.066 459 N HN 1.107 nan 8.380 nan 0.000 0.468 460 G N 0.806 109.702 108.800 0.160 0.000 2.225 460 G HA2 -0.228 3.746 3.960 0.023 0.000 0.254 460 G HA3 -0.228 3.746 3.960 0.023 0.000 0.254 460 G C 0.568 175.645 174.900 0.295 0.000 0.988 460 G CA 0.193 45.436 45.100 0.238 0.000 0.625 460 G HN 0.874 nan 8.290 nan 0.000 0.527 461 G N 0.348 109.119 108.800 -0.047 0.000 2.544 461 G HA2 0.626 4.599 3.960 0.023 0.000 0.242 461 G HA3 0.626 4.599 3.960 0.023 0.000 0.242 461 G C 0.666 175.468 174.900 -0.163 0.000 1.247 461 G CA 0.613 45.564 45.100 -0.248 0.000 0.840 461 G HN 1.229 nan 8.290 nan 0.000 0.578 462 G N -0.849 107.736 108.800 -0.358 0.000 2.462 462 G HA2 0.766 4.739 3.960 0.023 0.000 0.319 462 G HA3 0.766 4.739 3.960 0.023 0.000 0.319 462 G C -0.883 173.818 174.900 -0.331 0.000 1.171 462 G CA -0.610 43.955 45.100 -0.891 0.000 0.920 462 G HN 1.066 nan 8.290 nan 0.000 0.499 463 F N -1.815 117.853 119.950 -0.469 0.000 2.711 463 F HA 0.683 5.226 4.527 0.027 0.000 0.313 463 F C 0.398 176.088 175.800 -0.183 0.000 1.141 463 F CA -0.525 57.322 58.000 -0.254 0.000 0.941 463 F CB 1.710 40.590 39.000 -0.202 0.000 1.349 463 F HN 0.553 nan 8.300 nan 0.000 0.464 464 S N -1.965 113.700 115.700 -0.058 0.000 2.617 464 S HA 0.324 4.808 4.470 0.023 0.000 0.278 464 S C -0.524 174.138 174.600 0.103 0.000 1.082 464 S CA -0.265 57.877 58.200 -0.096 0.000 1.228 464 S CB -0.239 62.912 63.200 -0.083 0.000 1.130 464 S HN 0.667 nan 8.310 nan 0.000 0.621 465 E N 1.694 122.000 120.200 0.177 0.000 2.134 465 E HA 0.633 4.996 4.350 0.023 0.000 0.278 465 E C -1.410 175.225 176.600 0.059 0.000 0.959 465 E CA -0.671 55.788 56.400 0.100 0.000 0.783 465 E CB 2.129 31.851 29.700 0.037 0.000 1.095 465 E HN 0.209 nan 8.360 nan 0.000 0.399 466 V N 4.215 124.108 119.914 -0.034 0.000 2.760 466 V HA 0.425 4.558 4.120 0.023 0.000 0.309 466 V C -0.364 175.507 176.094 -0.373 0.000 1.077 466 V CA -0.792 61.344 62.300 -0.273 0.000 0.910 466 V CB 1.826 33.386 31.823 -0.438 0.000 1.008 466 V HN 0.603 nan 8.190 nan 0.000 0.424 467 I N 3.821 124.163 120.570 -0.380 0.000 2.377 467 I HA 0.500 4.684 4.170 0.023 0.000 0.293 467 I C -1.141 174.773 176.117 -0.339 0.000 0.987 467 I CA -0.237 60.921 61.300 -0.237 0.000 1.185 467 I CB 1.490 39.423 38.000 -0.111 0.000 1.341 467 I HN 0.449 nan 8.210 nan 0.000 0.455 468 F N 5.648 125.600 119.950 0.004 0.000 2.388 468 F HA 0.560 5.100 4.527 0.022 0.000 0.358 468 F C 0.535 176.336 175.800 0.001 0.000 1.122 468 F CA -0.494 57.508 58.000 0.004 0.000 1.056 468 F CB 1.031 40.039 39.000 0.013 0.000 1.155 468 F HN 0.342 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 4.354 4.340 0.023 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 0.039 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535