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 1czw_1_I DATA FIRST_RESID 401 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF 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 0.000 174.686 174.700 -0.023 0.000 0.000 401 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 401 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 402 P HA 0.294 nan 4.420 nan 0.000 0.269 402 P C -0.714 176.560 177.300 -0.044 0.000 1.209 402 P CA -0.197 62.886 63.100 -0.029 0.000 0.776 402 P CB 0.573 32.260 31.700 -0.021 0.000 0.876 403 D N 0.746 121.116 120.400 -0.049 0.000 2.443 403 D HA 0.005 4.646 4.640 0.000 0.000 0.239 403 D C 0.959 177.216 176.300 -0.072 0.000 1.136 403 D CA -0.145 53.814 54.000 -0.068 0.000 0.879 403 D CB 0.626 41.388 40.800 -0.064 0.000 1.195 403 D HN 0.379 nan 8.370 nan 0.000 0.443 404 c N 2.449 120.989 118.600 -0.100 0.000 2.378 404 c HA 0.450 5.020 4.570 0.000 0.000 0.389 404 c C 0.254 174.279 174.090 -0.107 0.000 1.394 404 c CA 0.113 56.381 56.329 -0.100 0.000 2.275 404 c CB 0.483 42.917 42.510 -0.127 0.000 2.567 404 c HN 0.421 nan 8.230 nan 0.000 0.556 405 V N 0.961 120.792 119.914 -0.139 0.000 3.048 405 V HA 0.578 4.698 4.120 0.000 0.000 0.303 405 V C -1.342 174.667 176.094 -0.142 0.000 1.214 405 V CA 0.042 62.264 62.300 -0.130 0.000 0.984 405 V CB 2.244 33.982 31.823 -0.142 0.000 1.054 405 V HN 0.447 nan 8.190 nan 0.000 0.430 406 T N 3.973 118.460 114.554 -0.112 0.000 2.881 406 T HA 0.937 5.287 4.350 0.000 0.000 0.290 406 T C -0.157 174.490 174.700 -0.087 0.000 1.000 406 T CA 0.147 62.184 62.100 -0.105 0.000 0.978 406 T CB 1.357 70.177 68.868 -0.082 0.000 0.997 406 T HN 1.601 nan 8.240 nan 0.000 0.443 407 G N 2.082 110.830 108.800 -0.085 0.000 2.327 407 G HA2 0.402 4.362 3.960 0.000 0.000 0.291 407 G HA3 0.402 4.362 3.960 0.000 0.000 0.291 407 G C -1.942 172.924 174.900 -0.057 0.000 1.290 407 G CA -0.928 44.134 45.100 -0.064 0.000 0.857 407 G HN 0.496 nan 8.290 nan 0.000 0.520 408 K N -0.066 120.310 120.400 -0.039 0.000 2.154 408 K HA 0.538 4.858 4.320 0.000 0.000 0.264 408 K C 0.247 176.824 176.600 -0.038 0.000 1.008 408 K CA -0.555 55.718 56.287 -0.022 0.000 0.937 408 K CB 1.874 34.370 32.500 -0.007 0.000 1.002 408 K HN 0.347 nan 8.250 nan 0.000 0.469 409 V N 3.963 123.866 119.914 -0.019 0.000 2.470 409 V HA -0.025 4.095 4.120 0.000 0.000 0.276 409 V C 1.509 177.580 176.094 -0.039 0.000 1.040 409 V CA 0.122 62.399 62.300 -0.038 0.000 1.008 409 V CB 0.583 32.417 31.823 0.019 0.000 0.990 409 V HN 0.609 nan 8.190 nan 0.000 0.477 410 E N 4.134 124.272 120.200 -0.104 0.000 2.076 410 E HA 0.014 4.364 4.350 0.000 0.000 0.190 410 E C 0.032 176.653 176.600 0.035 0.000 0.979 410 E CA 1.208 57.575 56.400 -0.055 0.000 0.807 410 E CB 0.143 29.786 29.700 -0.095 0.000 0.761 410 E HN 0.865 nan 8.360 nan 0.000 0.454 411 Y N -2.397 117.903 120.300 -0.001 0.000 2.677 411 Y HA 0.528 5.078 4.550 0.000 0.000 0.334 411 Y C -0.598 175.280 175.900 -0.037 0.000 1.196 411 Y CA -1.238 56.857 58.100 -0.007 0.000 1.059 411 Y CB 0.795 39.247 38.460 -0.014 0.000 1.315 411 Y HN -0.164 nan 8.280 nan 0.000 0.455 412 T N -0.554 114.111 114.554 0.185 0.000 2.916 412 T HA 0.716 5.067 4.350 0.000 0.000 0.292 412 T C -1.410 173.247 174.700 -0.073 0.000 1.064 412 T CA -1.040 61.012 62.100 -0.079 0.000 1.011 412 T CB 2.465 71.237 68.868 -0.158 0.000 1.152 412 T HN 0.903 nan 8.240 nan 0.000 0.510 413 K N 0.705 120.884 120.400 -0.368 0.000 2.553 413 K HA 0.360 4.680 4.320 0.000 0.000 0.250 413 K C -2.119 174.360 176.600 -0.203 0.000 0.953 413 K CA -0.818 55.380 56.287 -0.147 0.000 0.800 413 K CB 2.223 34.715 32.500 -0.012 0.000 1.243 413 K HN 0.775 nan 8.250 nan 0.000 0.435 414 Y N 4.195 124.477 120.300 -0.031 0.000 2.350 414 Y HA 0.307 4.857 4.550 0.000 0.000 0.340 414 Y C -0.386 175.560 175.900 0.077 0.000 1.006 414 Y CA -0.170 58.022 58.100 0.153 0.000 1.166 414 Y CB 0.743 39.337 38.460 0.223 0.000 1.168 414 Y HN 0.547 nan 8.280 nan 0.000 0.502 415 N N 4.127 122.719 118.700 -0.180 0.000 2.489 415 N HA 0.022 4.762 4.740 0.000 0.000 0.284 415 N C 0.457 175.929 175.510 -0.064 0.000 1.158 415 N CA -0.232 52.761 53.050 -0.094 0.000 0.965 415 N CB 1.327 39.730 38.487 -0.139 0.000 1.195 415 N HN 0.835 nan 8.380 nan 0.000 0.506 416 D N 0.235 120.642 120.400 0.011 0.000 2.190 416 D HA -0.197 4.443 4.640 0.000 0.000 0.200 416 D C 0.396 176.703 176.300 0.013 0.000 0.992 416 D CA 1.341 55.367 54.000 0.044 0.000 0.854 416 D CB 0.063 40.876 40.800 0.021 0.000 0.936 416 D HN 0.602 nan 8.370 nan 0.000 0.462 417 D N -0.996 119.373 120.400 -0.052 0.000 2.325 417 D HA -0.024 4.616 4.640 0.000 0.000 0.234 417 D C -0.073 176.182 176.300 -0.075 0.000 1.122 417 D CA 0.096 54.064 54.000 -0.054 0.000 0.850 417 D CB -0.320 40.432 40.800 -0.079 0.000 0.921 417 D HN 0.174 nan 8.370 nan 0.000 0.513 418 D N -0.281 120.036 120.400 -0.137 0.000 3.059 418 D HA -0.171 4.469 4.640 0.000 0.000 0.220 418 D C 0.161 176.293 176.300 -0.280 0.000 1.169 418 D CA 1.445 55.288 54.000 -0.262 0.000 0.902 418 D CB -2.075 38.720 40.800 -0.008 0.000 1.116 418 D HN 0.580 nan 8.370 nan 0.000 0.417 419 T N -2.410 112.016 114.554 -0.213 0.000 2.824 419 T HA 0.592 4.942 4.350 0.000 0.000 0.277 419 T C -0.131 174.549 174.700 -0.033 0.000 0.975 419 T CA -0.765 61.301 62.100 -0.056 0.000 0.966 419 T CB 1.882 70.765 68.868 0.026 0.000 1.054 419 T HN 0.052 nan 8.240 nan 0.000 0.533 420 F N 0.251 120.163 119.950 -0.063 0.000 2.539 420 F HA 0.514 5.041 4.527 0.000 0.000 0.318 420 F C -0.341 175.535 175.800 0.126 0.000 1.135 420 F CA -0.509 57.485 58.000 -0.010 0.000 0.915 420 F CB 2.048 41.059 39.000 0.018 0.000 1.176 420 F HN 0.730 nan 8.300 nan 0.000 0.440 421 T N 5.222 119.696 114.554 -0.132 0.000 2.902 421 T HA 0.629 4.979 4.350 0.000 0.000 0.283 421 T C -1.274 173.354 174.700 -0.120 0.000 1.009 421 T CA -0.496 61.611 62.100 0.012 0.000 1.051 421 T CB 1.677 70.573 68.868 0.046 0.000 0.999 421 T HN 0.470 nan 8.240 nan 0.000 0.474 422 V N 2.893 122.817 119.914 0.017 0.000 2.709 422 V HA 0.642 4.762 4.120 0.000 0.000 0.308 422 V C -1.068 174.899 176.094 -0.211 0.000 1.062 422 V CA -0.912 61.340 62.300 -0.080 0.000 0.901 422 V CB 1.982 33.845 31.823 0.067 0.000 1.003 422 V HN 0.809 nan 8.190 nan 0.000 0.425 423 K N 4.882 125.012 120.400 -0.450 0.000 2.307 423 K HA 0.773 5.093 4.320 0.000 0.000 0.263 423 K C -1.773 174.630 176.600 -0.329 0.000 0.973 423 K CA -0.463 55.525 56.287 -0.499 0.000 0.846 423 K CB 1.707 33.612 32.500 -0.992 0.000 1.100 423 K HN 0.562 nan 8.250 nan 0.000 0.438 424 V N 4.033 123.808 119.914 -0.232 0.000 2.638 424 V HA 0.505 4.625 4.120 0.000 0.000 0.306 424 V C 0.767 176.777 176.094 -0.141 0.000 1.052 424 V CA 0.090 62.284 62.300 -0.177 0.000 0.885 424 V CB 1.033 32.742 31.823 -0.189 0.000 0.999 424 V HN 1.154 nan 8.190 nan 0.000 0.424 425 G N 4.524 113.260 108.800 -0.107 0.000 2.596 425 G HA2 -0.297 3.663 3.960 0.000 0.000 0.304 425 G HA3 -0.297 3.663 3.960 0.000 0.000 0.304 425 G C 0.459 175.318 174.900 -0.069 0.000 1.189 425 G CA 0.716 45.770 45.100 -0.077 0.000 0.986 425 G HN 1.020 nan 8.290 nan 0.000 0.548 426 D N 0.677 121.042 120.400 -0.058 0.000 2.395 426 D HA 0.218 4.858 4.640 0.000 0.000 0.213 426 D C 0.431 176.709 176.300 -0.038 0.000 1.110 426 D CA 0.286 54.264 54.000 -0.037 0.000 0.835 426 D CB 0.311 41.099 40.800 -0.020 0.000 0.965 426 D HN 0.344 nan 8.370 nan 0.000 0.505 427 K N 0.842 121.201 120.400 -0.067 0.000 2.203 427 K HA 0.378 4.698 4.320 0.000 0.000 0.251 427 K C -0.530 176.022 176.600 -0.081 0.000 0.944 427 K CA -0.486 55.764 56.287 -0.061 0.000 0.829 427 K CB 2.519 34.968 32.500 -0.086 0.000 1.125 427 K HN 0.053 nan 8.250 nan 0.000 0.430 428 E N 3.190 123.372 120.200 -0.031 0.000 2.114 428 E HA 0.260 4.610 4.350 0.000 0.000 0.266 428 E C -1.006 175.621 176.600 0.044 0.000 0.896 428 E CA -0.631 55.763 56.400 -0.012 0.000 0.750 428 E CB 0.729 30.461 29.700 0.053 0.000 1.121 428 E HN 0.156 nan 8.360 nan 0.000 0.413 429 L N 4.014 125.273 121.223 0.059 0.000 2.301 429 L HA 0.608 4.948 4.340 0.000 0.000 0.264 429 L C -0.362 176.734 176.870 0.377 0.000 1.016 429 L CA -0.932 54.008 54.840 0.167 0.000 0.821 429 L CB 0.977 43.067 42.059 0.052 0.000 1.346 429 L HN 0.483 nan 8.230 nan 0.000 0.429 430 F N -1.561 118.539 119.950 0.251 0.000 2.603 430 F HA 0.834 5.361 4.527 0.000 0.000 0.317 430 F C -0.399 175.245 175.800 -0.260 0.000 1.066 430 F CA -0.654 57.398 58.000 0.087 0.000 0.941 430 F CB 2.028 41.031 39.000 0.006 0.000 1.291 430 F HN 0.391 nan 8.300 nan 0.000 0.472 431 T N 0.299 114.638 114.554 -0.358 0.000 2.906 431 T HA 0.344 4.694 4.350 0.000 0.000 0.295 431 T C -0.336 174.300 174.700 -0.107 0.000 1.061 431 T CA -0.509 61.190 62.100 -0.668 0.000 1.000 431 T CB 1.243 69.471 68.868 -1.067 0.000 1.103 431 T HN 0.942 nan 8.240 nan 0.000 0.486 432 N N 1.830 120.462 118.700 -0.114 0.000 2.214 432 N HA 0.119 4.859 4.740 0.000 0.000 0.214 432 N C -0.185 175.295 175.510 -0.051 0.000 1.132 432 N CA -0.765 52.285 53.050 -0.001 0.000 0.856 432 N CB 0.432 38.954 38.487 0.058 0.000 1.020 432 N HN 0.078 nan 8.380 nan 0.000 0.509 433 R N 1.281 121.720 120.500 -0.103 0.000 2.220 433 R HA 0.257 4.597 4.340 0.000 0.000 0.340 433 R C 0.849 177.114 176.300 -0.059 0.000 1.076 433 R CA -0.169 55.888 56.100 -0.072 0.000 0.920 433 R CB 0.857 31.109 30.300 -0.081 0.000 1.062 433 R HN 0.238 nan 8.270 nan 0.000 0.469 434 A N 3.600 126.396 122.820 -0.040 0.000 1.948 434 A HA -0.256 4.064 4.320 0.000 0.000 0.220 434 A C 1.552 179.099 177.584 -0.062 0.000 1.177 434 A CA 1.508 53.520 52.037 -0.042 0.000 0.636 434 A CB -0.204 18.788 19.000 -0.013 0.000 0.815 434 A HN 0.577 nan 8.150 nan 0.000 0.449 435 N N -0.056 118.618 118.700 -0.042 0.000 2.272 435 N HA -0.086 4.654 4.740 0.000 0.000 0.185 435 N C 1.376 176.862 175.510 -0.041 0.000 1.014 435 N CA 1.031 54.058 53.050 -0.038 0.000 0.870 435 N CB -0.474 38.003 38.487 -0.016 0.000 0.975 435 N HN 0.552 nan 8.380 nan 0.000 0.433 436 L N 0.746 121.950 121.223 -0.032 0.000 2.478 436 L HA -0.055 4.285 4.340 0.000 0.000 0.223 436 L C 2.108 178.921 176.870 -0.096 0.000 1.140 436 L CA 0.438 55.292 54.840 0.023 0.000 0.842 436 L CB -0.159 41.954 42.059 0.090 0.000 0.953 436 L HN 0.190 nan 8.230 nan 0.000 0.452 437 Q N -0.186 119.428 119.800 -0.311 0.000 1.993 437 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 437 Q C 2.409 178.138 176.000 -0.451 0.000 0.984 437 Q CA 2.137 57.463 55.803 -0.794 0.000 0.837 437 Q CB -0.223 28.069 28.738 -0.743 0.000 0.902 437 Q HN 0.571 nan 8.270 nan 0.000 0.423 438 S N 0.507 116.076 115.700 -0.219 0.000 2.436 438 S HA -0.015 4.456 4.470 0.000 0.000 0.228 438 S C 2.000 176.558 174.600 -0.070 0.000 1.014 438 S CA 0.423 58.558 58.200 -0.109 0.000 0.950 438 S CB -0.373 62.780 63.200 -0.079 0.000 0.784 438 S HN 0.226 nan 8.310 nan 0.000 0.504 439 L N 0.644 121.818 121.223 -0.081 0.000 2.017 439 L HA -0.032 4.308 4.340 0.000 0.000 0.208 439 L C 2.601 179.484 176.870 0.022 0.000 1.073 439 L CA 1.258 56.017 54.840 -0.135 0.000 0.745 439 L CB -0.713 41.234 42.059 -0.186 0.000 0.894 439 L HN 0.302 nan 8.230 nan 0.000 0.432 440 L N -0.771 120.577 121.223 0.208 0.000 2.093 440 L HA -0.212 4.128 4.340 0.000 0.000 0.208 440 L C 2.539 179.585 176.870 0.294 0.000 1.085 440 L CA 0.661 55.724 54.840 0.372 0.000 0.755 440 L CB -0.359 41.997 42.059 0.495 0.000 0.904 440 L HN 0.209 nan 8.230 nan 0.000 0.435 441 L N -0.684 120.686 121.223 0.244 0.000 2.046 441 L HA -0.197 4.143 4.340 0.000 0.000 0.208 441 L C 2.607 179.552 176.870 0.126 0.000 1.077 441 L CA 1.706 56.678 54.840 0.218 0.000 0.747 441 L CB -0.357 41.818 42.059 0.192 0.000 0.896 441 L HN 0.113 nan 8.230 nan 0.000 0.432 442 S N -0.364 115.374 115.700 0.065 0.000 2.382 442 S HA -0.147 4.323 4.470 0.000 0.000 0.228 442 S C 2.103 176.733 174.600 0.049 0.000 1.027 442 S CA 1.007 59.222 58.200 0.026 0.000 0.991 442 S CB -0.591 62.586 63.200 -0.039 0.000 0.823 442 S HN 0.641 nan 8.310 nan 0.000 0.469 443 A N 1.305 124.181 122.820 0.094 0.000 1.933 443 A HA -0.206 4.115 4.320 0.000 0.000 0.218 443 A C 2.125 179.784 177.584 0.126 0.000 1.175 443 A CA 1.732 53.864 52.037 0.157 0.000 0.628 443 A CB -0.648 18.554 19.000 0.336 0.000 0.814 443 A HN 0.570 nan 8.150 nan 0.000 0.444 444 Q N -0.377 119.501 119.800 0.130 0.000 2.016 444 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 444 Q C 1.979 178.027 176.000 0.080 0.000 0.978 444 Q CA 1.595 57.461 55.803 0.104 0.000 0.833 444 Q CB -0.240 28.574 28.738 0.126 0.000 0.895 444 Q HN 0.680 nan 8.270 nan 0.000 0.427 445 I N 0.824 121.440 120.570 0.077 0.000 2.264 445 I HA -0.230 3.941 4.170 0.000 0.000 0.248 445 I C 1.871 178.014 176.117 0.044 0.000 1.111 445 I CA 1.676 63.010 61.300 0.057 0.000 1.382 445 I CB -0.212 37.818 38.000 0.050 0.000 1.060 445 I HN 0.391 nan 8.210 nan 0.000 0.418 446 T N -2.365 112.216 114.554 0.045 0.000 3.145 446 T HA 0.368 4.718 4.350 0.000 0.000 0.255 446 T C 1.270 175.993 174.700 0.039 0.000 1.039 446 T CA 0.183 62.304 62.100 0.035 0.000 0.928 446 T CB 0.364 69.248 68.868 0.026 0.000 1.029 446 T HN 0.491 nan 8.240 nan 0.000 0.554 447 G N 2.146 110.973 108.800 0.045 0.000 2.249 447 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 447 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 447 G C 0.047 174.973 174.900 0.043 0.000 1.036 447 G CA 0.358 45.481 45.100 0.039 0.000 0.824 447 G HN 0.610 nan 8.290 nan 0.000 0.504 448 M N 0.071 119.709 119.600 0.064 0.000 2.198 448 M HA 0.299 4.779 4.480 0.000 0.000 0.315 448 M C 0.835 177.167 176.300 0.053 0.000 1.134 448 M CA 0.518 55.863 55.300 0.075 0.000 1.171 448 M CB 0.477 33.158 32.600 0.136 0.000 1.413 448 M HN 0.102 nan 8.290 nan 0.000 0.467 449 T N 2.241 116.817 114.554 0.037 0.000 2.767 449 T HA 0.490 4.840 4.350 0.000 0.000 0.288 449 T C -0.456 174.230 174.700 -0.023 0.000 0.963 449 T CA -0.762 61.337 62.100 -0.001 0.000 1.019 449 T CB 0.489 69.352 68.868 -0.008 0.000 0.923 449 T HN 0.520 nan 8.240 nan 0.000 0.468 450 V N 1.502 121.371 119.914 -0.076 0.000 2.715 450 V HA 0.835 4.955 4.120 0.000 0.000 0.310 450 V C -0.195 175.781 176.094 -0.196 0.000 1.054 450 V CA -0.699 61.494 62.300 -0.178 0.000 0.928 450 V CB 1.985 33.669 31.823 -0.232 0.000 1.007 450 V HN 0.751 nan 8.190 nan 0.000 0.437 451 T N 6.135 120.546 114.554 -0.237 0.000 2.791 451 T HA 0.603 4.953 4.350 0.000 0.000 0.288 451 T C -0.331 174.205 174.700 -0.274 0.000 0.999 451 T CA -0.213 61.763 62.100 -0.208 0.000 0.952 451 T CB 0.826 69.606 68.868 -0.148 0.000 0.938 451 T HN 0.596 nan 8.240 nan 0.000 0.444 452 I N 3.645 124.030 120.570 -0.309 0.000 2.331 452 I HA 0.369 4.539 4.170 0.000 0.000 0.292 452 I C 0.413 176.381 176.117 -0.248 0.000 0.998 452 I CA -0.631 60.429 61.300 -0.399 0.000 1.267 452 I CB 1.101 38.727 38.000 -0.623 0.000 1.386 452 I HN 0.449 nan 8.210 nan 0.000 0.476 453 K N 3.913 124.213 120.400 -0.167 0.000 2.235 453 K HA 0.614 4.934 4.320 0.000 0.000 0.266 453 K C -0.345 176.221 176.600 -0.057 0.000 0.980 453 K CA -0.432 55.797 56.287 -0.097 0.000 0.849 453 K CB 2.087 34.549 32.500 -0.063 0.000 1.098 453 K HN 0.633 nan 8.250 nan 0.000 0.445 454 T N 1.120 115.639 114.554 -0.058 0.000 2.957 454 T HA 0.181 4.531 4.350 0.000 0.000 0.336 454 T C -0.169 174.509 174.700 -0.037 0.000 1.462 454 T CA -0.658 61.420 62.100 -0.036 0.000 1.073 454 T CB 1.142 69.989 68.868 -0.034 0.000 1.319 454 T HN 0.623 nan 8.240 nan 0.000 0.485 455 N N 1.551 120.239 118.700 -0.021 0.000 2.300 455 N HA 0.174 4.914 4.740 0.000 0.000 0.179 455 N C 1.127 176.644 175.510 0.012 0.000 1.016 455 N CA 0.711 53.761 53.050 -0.001 0.000 0.876 455 N CB 0.128 38.621 38.487 0.010 0.000 0.979 455 N HN 0.646 nan 8.380 nan 0.000 0.432 456 A N 0.505 123.310 122.820 -0.025 0.000 3.074 456 A HA 0.138 4.458 4.320 0.000 0.000 0.251 456 A C 0.069 177.477 177.584 -0.293 0.000 1.695 456 A CA -0.203 51.787 52.037 -0.079 0.000 1.343 456 A CB -0.848 18.079 19.000 -0.123 0.000 1.078 456 A HN 0.435 nan 8.150 nan 0.000 0.644 457 c N 3.009 121.555 118.600 -0.090 0.000 2.756 457 c HA 0.554 5.124 4.570 0.000 0.000 0.504 457 c C 0.136 174.211 174.090 -0.025 0.000 1.028 457 c CA -0.257 56.012 56.329 -0.099 0.000 1.167 457 c CB -2.577 39.909 42.510 -0.039 0.000 1.444 457 c HN 0.852 nan 8.230 nan 0.000 0.577 458 H N 0.570 119.645 119.070 0.009 0.000 3.014 458 H HA 0.464 5.020 4.556 0.000 0.000 0.337 458 H C -0.742 174.608 175.328 0.037 0.000 1.320 458 H CA -0.941 55.117 56.048 0.018 0.000 1.128 458 H CB -0.165 29.611 29.762 0.024 0.000 1.862 458 H HN 0.116 nan 8.280 nan 0.000 0.536 459 N N 0.396 119.198 118.700 0.169 0.000 2.412 459 N HA 0.280 5.020 4.740 0.000 0.000 0.258 459 N C 1.403 177.042 175.510 0.215 0.000 1.236 459 N CA 2.028 55.159 53.050 0.134 0.000 0.882 459 N CB 0.688 39.245 38.487 0.117 0.000 1.066 459 N HN 1.123 nan 8.380 nan 0.000 0.465 460 G N 0.440 109.345 108.800 0.175 0.000 2.176 460 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 460 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 460 G C 0.555 175.644 174.900 0.316 0.000 0.979 460 G CA 0.182 45.436 45.100 0.256 0.000 0.641 460 G HN 0.879 nan 8.290 nan 0.000 0.530 461 G N 0.209 108.995 108.800 -0.024 0.000 2.527 461 G HA2 0.639 4.600 3.960 0.000 0.000 0.248 461 G HA3 0.639 4.600 3.960 0.000 0.000 0.248 461 G C 0.656 175.431 174.900 -0.208 0.000 1.231 461 G CA 0.558 45.507 45.100 -0.252 0.000 0.838 461 G HN 1.201 nan 8.290 nan 0.000 0.570 462 G N -0.705 107.843 108.800 -0.420 0.000 2.451 462 G HA2 0.723 4.684 3.960 0.000 0.000 0.303 462 G HA3 0.723 4.684 3.960 0.000 0.000 0.303 462 G C -0.813 173.866 174.900 -0.369 0.000 1.166 462 G CA -0.624 43.888 45.100 -0.980 0.000 0.884 462 G HN 0.989 nan 8.290 nan 0.000 0.514 463 F N -1.538 118.131 119.950 -0.469 0.000 2.662 463 F HA 0.681 5.209 4.527 0.000 0.000 0.312 463 F C 0.309 175.996 175.800 -0.188 0.000 1.113 463 F CA -0.692 57.153 58.000 -0.259 0.000 0.951 463 F CB 1.927 40.803 39.000 -0.207 0.000 1.344 463 F HN 0.467 nan 8.300 nan 0.000 0.462 464 S N -1.937 113.770 115.700 0.011 0.000 2.820 464 S HA 0.334 4.804 4.470 0.000 0.000 0.265 464 S C -0.637 174.021 174.600 0.096 0.000 1.043 464 S CA -0.371 57.802 58.200 -0.044 0.000 1.245 464 S CB -0.215 62.936 63.200 -0.082 0.000 1.187 464 S HN 0.689 nan 8.310 nan 0.000 0.673 465 E N 1.366 121.665 120.200 0.166 0.000 2.176 465 E HA 0.665 5.015 4.350 0.000 0.000 0.267 465 E C -1.511 175.108 176.600 0.031 0.000 0.893 465 E CA -0.722 55.724 56.400 0.078 0.000 0.761 465 E CB 2.361 32.075 29.700 0.022 0.000 1.133 465 E HN 0.168 nan 8.360 nan 0.000 0.409 466 V N 4.112 123.994 119.914 -0.053 0.000 2.760 466 V HA 0.452 4.572 4.120 0.000 0.000 0.309 466 V C -0.445 175.426 176.094 -0.371 0.000 1.077 466 V CA -0.771 61.357 62.300 -0.287 0.000 0.910 466 V CB 1.890 33.443 31.823 -0.450 0.000 1.008 466 V HN 0.607 nan 8.190 nan 0.000 0.424 467 I N 3.781 124.120 120.570 -0.385 0.000 2.377 467 I HA 0.504 4.674 4.170 0.000 0.000 0.293 467 I C -1.116 174.776 176.117 -0.375 0.000 0.987 467 I CA -0.227 60.924 61.300 -0.249 0.000 1.185 467 I CB 1.463 39.388 38.000 -0.125 0.000 1.341 467 I HN 0.445 nan 8.210 nan 0.000 0.455 468 F N 5.726 125.675 119.950 -0.002 0.000 2.411 468 F HA 0.579 5.106 4.527 0.000 0.000 0.352 468 F C 0.482 176.280 175.800 -0.003 0.000 1.123 468 F CA -0.487 57.513 58.000 -0.000 0.000 1.044 468 F CB 1.140 40.145 39.000 0.009 0.000 1.135 468 F HN 0.371 nan 8.300 nan 0.000 0.461 469 R N 0.000 120.583 120.500 0.138 0.000 2.786 469 R HA 0.000 4.340 4.340 0.000 0.000 0.208 469 R CA 0.000 56.148 56.100 0.081 0.000 0.921 469 R CB 0.000 30.319 30.300 0.032 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535