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_D 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 0.000 174.687 174.700 -0.022 0.000 0.000 401 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 401 T CB 0.000 68.860 68.868 -0.014 0.000 0.000 402 P HA 0.284 nan 4.420 nan 0.000 0.269 402 P C -0.689 176.585 177.300 -0.043 0.000 1.209 402 P CA -0.186 62.897 63.100 -0.028 0.000 0.776 402 P CB 0.562 32.250 31.700 -0.021 0.000 0.876 403 D N 0.805 121.176 120.400 -0.049 0.000 2.443 403 D HA 0.001 4.641 4.640 0.000 0.000 0.239 403 D C 0.960 177.217 176.300 -0.072 0.000 1.136 403 D CA -0.129 53.830 54.000 -0.068 0.000 0.879 403 D CB 0.608 41.370 40.800 -0.063 0.000 1.195 403 D HN 0.385 nan 8.370 nan 0.000 0.443 404 c N 2.361 120.901 118.600 -0.099 0.000 2.378 404 c HA 0.450 5.020 4.570 0.000 0.000 0.389 404 c C 0.222 174.248 174.090 -0.107 0.000 1.394 404 c CA 0.110 56.380 56.329 -0.099 0.000 2.275 404 c CB 0.503 42.938 42.510 -0.125 0.000 2.567 404 c HN 0.422 nan 8.230 nan 0.000 0.556 405 V N 1.007 120.838 119.914 -0.139 0.000 3.048 405 V HA 0.582 4.702 4.120 0.000 0.000 0.303 405 V C -1.335 174.674 176.094 -0.142 0.000 1.214 405 V CA 0.049 62.271 62.300 -0.130 0.000 0.984 405 V CB 2.248 33.985 31.823 -0.142 0.000 1.054 405 V HN 0.449 nan 8.190 nan 0.000 0.430 406 T N 3.950 118.437 114.554 -0.112 0.000 2.886 406 T HA 0.938 5.289 4.350 0.000 0.000 0.292 406 T C -0.161 174.486 174.700 -0.088 0.000 1.012 406 T CA 0.139 62.176 62.100 -0.106 0.000 0.982 406 T CB 1.373 70.192 68.868 -0.082 0.000 1.018 406 T HN 1.599 nan 8.240 nan 0.000 0.451 407 G N 2.043 110.791 108.800 -0.087 0.000 2.327 407 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 407 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 407 G C -1.926 172.940 174.900 -0.058 0.000 1.290 407 G CA -0.939 44.123 45.100 -0.065 0.000 0.857 407 G HN 0.498 nan 8.290 nan 0.000 0.520 408 K N -0.069 120.307 120.400 -0.040 0.000 2.154 408 K HA 0.520 4.840 4.320 0.000 0.000 0.264 408 K C 0.269 176.846 176.600 -0.038 0.000 1.008 408 K CA -0.532 55.742 56.287 -0.022 0.000 0.937 408 K CB 1.847 34.343 32.500 -0.007 0.000 1.002 408 K HN 0.345 nan 8.250 nan 0.000 0.469 409 V N 3.982 123.884 119.914 -0.019 0.000 2.470 409 V HA -0.026 4.094 4.120 0.000 0.000 0.276 409 V C 1.516 177.588 176.094 -0.038 0.000 1.040 409 V CA 0.120 62.397 62.300 -0.038 0.000 1.008 409 V CB 0.600 32.434 31.823 0.018 0.000 0.990 409 V HN 0.610 nan 8.190 nan 0.000 0.477 410 E N 4.127 124.265 120.200 -0.102 0.000 2.076 410 E HA 0.013 4.363 4.350 0.000 0.000 0.190 410 E C 0.044 176.670 176.600 0.043 0.000 0.979 410 E CA 1.224 57.593 56.400 -0.052 0.000 0.807 410 E CB 0.142 29.786 29.700 -0.094 0.000 0.761 410 E HN 0.865 nan 8.360 nan 0.000 0.454 411 Y N -2.388 117.911 120.300 -0.002 0.000 2.713 411 Y HA 0.537 5.087 4.550 0.000 0.000 0.335 411 Y C -0.588 175.288 175.900 -0.039 0.000 1.222 411 Y CA -1.236 56.858 58.100 -0.009 0.000 1.061 411 Y CB 0.823 39.274 38.460 -0.015 0.000 1.314 411 Y HN -0.165 nan 8.280 nan 0.000 0.453 412 T N -0.597 114.072 114.554 0.191 0.000 2.916 412 T HA 0.708 5.058 4.350 0.000 0.000 0.292 412 T C -1.434 173.222 174.700 -0.074 0.000 1.064 412 T CA -1.041 61.011 62.100 -0.080 0.000 1.011 412 T CB 2.459 71.224 68.868 -0.172 0.000 1.152 412 T HN 0.905 nan 8.240 nan 0.000 0.510 413 K N 0.736 120.917 120.400 -0.364 0.000 2.553 413 K HA 0.363 4.683 4.320 0.000 0.000 0.250 413 K C -2.102 174.379 176.600 -0.197 0.000 0.953 413 K CA -0.823 55.375 56.287 -0.147 0.000 0.800 413 K CB 2.217 34.710 32.500 -0.013 0.000 1.243 413 K HN 0.775 nan 8.250 nan 0.000 0.435 414 Y N 4.228 124.512 120.300 -0.027 0.000 2.350 414 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 414 Y C -0.376 175.571 175.900 0.079 0.000 1.006 414 Y CA -0.163 58.033 58.100 0.159 0.000 1.166 414 Y CB 0.726 39.321 38.460 0.224 0.000 1.168 414 Y HN 0.548 nan 8.280 nan 0.000 0.502 415 N N 4.152 122.749 118.700 -0.172 0.000 2.492 415 N HA 0.019 4.759 4.740 0.000 0.000 0.289 415 N C 0.472 175.945 175.510 -0.062 0.000 1.133 415 N CA -0.227 52.768 53.050 -0.092 0.000 0.961 415 N CB 1.303 39.708 38.487 -0.137 0.000 1.186 415 N HN 0.832 nan 8.380 nan 0.000 0.493 416 D N 0.238 120.645 120.400 0.012 0.000 2.190 416 D HA -0.198 4.442 4.640 0.000 0.000 0.200 416 D C 0.373 176.681 176.300 0.012 0.000 0.992 416 D CA 1.343 55.370 54.000 0.045 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 -1.031 119.338 120.400 -0.053 0.000 2.325 417 D HA -0.018 4.622 4.640 0.000 0.000 0.234 417 D C -0.076 176.178 176.300 -0.076 0.000 1.122 417 D CA 0.076 54.043 54.000 -0.054 0.000 0.850 417 D CB -0.311 40.441 40.800 -0.080 0.000 0.921 417 D HN 0.171 nan 8.370 nan 0.000 0.513 418 D N -0.275 120.042 120.400 -0.138 0.000 3.059 418 D HA -0.172 4.468 4.640 0.000 0.000 0.220 418 D C 0.173 176.304 176.300 -0.282 0.000 1.169 418 D CA 1.447 55.288 54.000 -0.264 0.000 0.902 418 D CB -2.072 38.722 40.800 -0.008 0.000 1.116 418 D HN 0.580 nan 8.370 nan 0.000 0.417 419 T N -2.398 112.027 114.554 -0.214 0.000 2.824 419 T HA 0.587 4.937 4.350 0.000 0.000 0.277 419 T C -0.128 174.552 174.700 -0.032 0.000 0.975 419 T CA -0.755 61.310 62.100 -0.058 0.000 0.966 419 T CB 1.863 70.743 68.868 0.020 0.000 1.054 419 T HN 0.053 nan 8.240 nan 0.000 0.533 420 F N 0.245 120.157 119.950 -0.062 0.000 2.539 420 F HA 0.513 5.040 4.527 0.000 0.000 0.318 420 F C -0.350 175.527 175.800 0.127 0.000 1.135 420 F CA -0.508 57.486 58.000 -0.009 0.000 0.915 420 F CB 2.058 41.070 39.000 0.020 0.000 1.176 420 F HN 0.730 nan 8.300 nan 0.000 0.440 421 T N 5.250 119.727 114.554 -0.128 0.000 2.867 421 T HA 0.629 4.979 4.350 0.000 0.000 0.282 421 T C -1.270 173.357 174.700 -0.121 0.000 1.000 421 T CA -0.501 61.606 62.100 0.011 0.000 1.042 421 T CB 1.675 70.570 68.868 0.046 0.000 0.973 421 T HN 0.470 nan 8.240 nan 0.000 0.465 422 V N 2.921 122.845 119.914 0.016 0.000 2.789 422 V HA 0.651 4.771 4.120 0.000 0.000 0.311 422 V C -1.082 174.884 176.094 -0.214 0.000 1.073 422 V CA -0.913 61.337 62.300 -0.083 0.000 0.921 422 V CB 1.988 33.851 31.823 0.066 0.000 1.009 422 V HN 0.810 nan 8.190 nan 0.000 0.426 423 K N 4.865 124.994 120.400 -0.453 0.000 2.339 423 K HA 0.772 5.092 4.320 0.000 0.000 0.264 423 K C -1.800 174.600 176.600 -0.333 0.000 0.986 423 K CA -0.468 55.518 56.287 -0.503 0.000 0.866 423 K CB 1.725 33.626 32.500 -0.997 0.000 1.103 423 K HN 0.561 nan 8.250 nan 0.000 0.441 424 V N 4.031 123.805 119.914 -0.234 0.000 2.638 424 V HA 0.504 4.624 4.120 0.000 0.000 0.306 424 V C 0.773 176.781 176.094 -0.142 0.000 1.052 424 V CA 0.095 62.288 62.300 -0.179 0.000 0.885 424 V CB 1.022 32.731 31.823 -0.191 0.000 0.999 424 V HN 1.154 nan 8.190 nan 0.000 0.424 425 G N 4.547 113.283 108.800 -0.107 0.000 2.596 425 G HA2 -0.299 3.661 3.960 0.000 0.000 0.304 425 G HA3 -0.299 3.661 3.960 0.000 0.000 0.304 425 G C 0.468 175.325 174.900 -0.070 0.000 1.189 425 G CA 0.718 45.771 45.100 -0.078 0.000 0.986 425 G HN 1.020 nan 8.290 nan 0.000 0.548 426 D N 0.706 121.071 120.400 -0.058 0.000 2.395 426 D HA 0.217 4.857 4.640 0.000 0.000 0.213 426 D C 0.442 176.719 176.300 -0.039 0.000 1.110 426 D CA 0.300 54.277 54.000 -0.038 0.000 0.835 426 D CB 0.299 41.087 40.800 -0.021 0.000 0.965 426 D HN 0.346 nan 8.370 nan 0.000 0.505 427 K N 0.820 121.179 120.400 -0.069 0.000 2.203 427 K HA 0.377 4.697 4.320 0.000 0.000 0.251 427 K C -0.528 176.023 176.600 -0.082 0.000 0.944 427 K CA -0.492 55.758 56.287 -0.062 0.000 0.829 427 K CB 2.502 34.951 32.500 -0.086 0.000 1.125 427 K HN 0.053 nan 8.250 nan 0.000 0.430 428 E N 3.171 123.351 120.200 -0.033 0.000 2.114 428 E HA 0.254 4.604 4.350 0.000 0.000 0.266 428 E C -0.996 175.630 176.600 0.043 0.000 0.896 428 E CA -0.624 55.767 56.400 -0.015 0.000 0.750 428 E CB 0.719 30.449 29.700 0.050 0.000 1.121 428 E HN 0.157 nan 8.360 nan 0.000 0.413 429 L N 3.998 125.254 121.223 0.056 0.000 2.303 429 L HA 0.608 4.948 4.340 0.000 0.000 0.266 429 L C -0.342 176.755 176.870 0.378 0.000 1.011 429 L CA -0.928 54.011 54.840 0.165 0.000 0.818 429 L CB 0.940 43.032 42.059 0.055 0.000 1.326 429 L HN 0.479 nan 8.230 nan 0.000 0.435 430 F N -1.582 118.518 119.950 0.250 0.000 2.603 430 F HA 0.829 5.356 4.527 0.000 0.000 0.317 430 F C -0.384 175.256 175.800 -0.266 0.000 1.066 430 F CA -0.653 57.398 58.000 0.086 0.000 0.941 430 F CB 2.007 41.011 39.000 0.006 0.000 1.291 430 F HN 0.390 nan 8.300 nan 0.000 0.472 431 T N 0.320 114.659 114.554 -0.359 0.000 2.906 431 T HA 0.349 4.699 4.350 0.000 0.000 0.295 431 T C -0.310 174.327 174.700 -0.105 0.000 1.061 431 T CA -0.513 61.190 62.100 -0.662 0.000 1.000 431 T CB 1.236 69.471 68.868 -1.056 0.000 1.103 431 T HN 0.939 nan 8.240 nan 0.000 0.486 432 N N 1.778 120.409 118.700 -0.114 0.000 2.204 432 N HA 0.122 4.862 4.740 0.000 0.000 0.219 432 N C -0.186 175.294 175.510 -0.050 0.000 1.151 432 N CA -0.763 52.286 53.050 -0.001 0.000 0.867 432 N CB 0.442 38.963 38.487 0.057 0.000 1.043 432 N HN 0.079 nan 8.380 nan 0.000 0.516 433 R N 1.289 121.727 120.500 -0.102 0.000 2.220 433 R HA 0.257 4.597 4.340 0.000 0.000 0.340 433 R C 0.839 177.104 176.300 -0.060 0.000 1.076 433 R CA -0.166 55.891 56.100 -0.072 0.000 0.920 433 R CB 0.862 31.114 30.300 -0.080 0.000 1.062 433 R HN 0.238 nan 8.270 nan 0.000 0.469 434 A N 3.584 126.379 122.820 -0.041 0.000 1.948 434 A HA -0.249 4.071 4.320 0.000 0.000 0.220 434 A C 1.554 179.100 177.584 -0.063 0.000 1.177 434 A CA 1.461 53.472 52.037 -0.044 0.000 0.636 434 A CB -0.196 18.796 19.000 -0.014 0.000 0.815 434 A HN 0.573 nan 8.150 nan 0.000 0.449 435 N N -0.039 118.635 118.700 -0.043 0.000 2.272 435 N HA -0.085 4.655 4.740 0.000 0.000 0.185 435 N C 1.384 176.869 175.510 -0.042 0.000 1.014 435 N CA 1.025 54.052 53.050 -0.038 0.000 0.870 435 N CB -0.471 38.007 38.487 -0.016 0.000 0.975 435 N HN 0.549 nan 8.380 nan 0.000 0.433 436 L N 0.767 121.971 121.223 -0.032 0.000 2.395 436 L HA -0.061 4.279 4.340 0.000 0.000 0.218 436 L C 2.116 178.930 176.870 -0.093 0.000 1.130 436 L CA 0.453 55.307 54.840 0.023 0.000 0.826 436 L CB -0.168 41.946 42.059 0.091 0.000 0.941 436 L HN 0.193 nan 8.230 nan 0.000 0.451 437 Q N -0.166 119.447 119.800 -0.311 0.000 2.002 437 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 437 Q C 2.408 178.142 176.000 -0.444 0.000 0.988 437 Q CA 2.167 57.495 55.803 -0.792 0.000 0.843 437 Q CB -0.238 28.053 28.738 -0.746 0.000 0.908 437 Q HN 0.574 nan 8.270 nan 0.000 0.420 438 S N 0.508 116.079 115.700 -0.215 0.000 2.436 438 S HA -0.017 4.453 4.470 0.000 0.000 0.228 438 S C 2.003 176.562 174.600 -0.067 0.000 1.014 438 S CA 0.438 58.574 58.200 -0.105 0.000 0.950 438 S CB -0.379 62.774 63.200 -0.078 0.000 0.784 438 S HN 0.227 nan 8.310 nan 0.000 0.504 439 L N 0.662 121.837 121.223 -0.080 0.000 2.017 439 L HA -0.035 4.305 4.340 0.000 0.000 0.208 439 L C 2.605 179.489 176.870 0.023 0.000 1.073 439 L CA 1.260 56.020 54.840 -0.134 0.000 0.745 439 L CB -0.718 41.228 42.059 -0.188 0.000 0.894 439 L HN 0.302 nan 8.230 nan 0.000 0.432 440 L N -0.754 120.597 121.223 0.212 0.000 2.093 440 L HA -0.216 4.125 4.340 0.000 0.000 0.208 440 L C 2.542 179.589 176.870 0.296 0.000 1.085 440 L CA 0.691 55.756 54.840 0.376 0.000 0.755 440 L CB -0.365 41.993 42.059 0.498 0.000 0.904 440 L HN 0.213 nan 8.230 nan 0.000 0.435 441 L N -0.719 120.652 121.223 0.247 0.000 2.046 441 L HA -0.190 4.150 4.340 0.000 0.000 0.208 441 L C 2.595 179.542 176.870 0.128 0.000 1.077 441 L CA 1.676 56.649 54.840 0.221 0.000 0.747 441 L CB -0.336 41.841 42.059 0.197 0.000 0.896 441 L HN 0.110 nan 8.230 nan 0.000 0.432 442 S N -0.383 115.358 115.700 0.068 0.000 2.382 442 S HA -0.131 4.339 4.470 0.000 0.000 0.228 442 S C 2.101 176.732 174.600 0.053 0.000 1.027 442 S CA 0.983 59.200 58.200 0.029 0.000 0.991 442 S CB -0.559 62.619 63.200 -0.036 0.000 0.823 442 S HN 0.639 nan 8.310 nan 0.000 0.469 443 A N 1.330 124.209 122.820 0.099 0.000 1.933 443 A HA -0.198 4.122 4.320 0.000 0.000 0.218 443 A C 2.124 179.784 177.584 0.127 0.000 1.175 443 A CA 1.703 53.836 52.037 0.160 0.000 0.628 443 A CB -0.652 18.553 19.000 0.341 0.000 0.814 443 A HN 0.563 nan 8.150 nan 0.000 0.444 444 Q N -0.341 119.538 119.800 0.131 0.000 2.016 444 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 444 Q C 1.984 178.033 176.000 0.081 0.000 0.978 444 Q CA 1.667 57.533 55.803 0.105 0.000 0.833 444 Q CB -0.251 28.563 28.738 0.127 0.000 0.895 444 Q HN 0.680 nan 8.270 nan 0.000 0.427 445 I N 0.811 121.428 120.570 0.078 0.000 2.264 445 I HA -0.239 3.931 4.170 0.000 0.000 0.248 445 I C 1.941 178.085 176.117 0.045 0.000 1.111 445 I CA 1.699 63.033 61.300 0.058 0.000 1.382 445 I CB -0.251 37.780 38.000 0.051 0.000 1.060 445 I HN 0.398 nan 8.210 nan 0.000 0.418 446 T N -2.266 112.315 114.554 0.046 0.000 3.145 446 T HA 0.360 4.710 4.350 0.000 0.000 0.255 446 T C 1.273 175.996 174.700 0.040 0.000 1.039 446 T CA 0.188 62.310 62.100 0.036 0.000 0.928 446 T CB 0.313 69.198 68.868 0.027 0.000 1.029 446 T HN 0.503 nan 8.240 nan 0.000 0.554 447 G N 2.136 110.963 108.800 0.046 0.000 2.273 447 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 447 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 447 G C 0.032 174.958 174.900 0.043 0.000 1.047 447 G CA 0.361 45.485 45.100 0.040 0.000 0.869 447 G HN 0.611 nan 8.290 nan 0.000 0.502 448 M N 0.014 119.652 119.600 0.064 0.000 2.198 448 M HA 0.308 4.788 4.480 0.000 0.000 0.315 448 M C 0.828 177.159 176.300 0.052 0.000 1.134 448 M CA 0.434 55.779 55.300 0.075 0.000 1.171 448 M CB 0.536 33.217 32.600 0.135 0.000 1.413 448 M HN 0.101 nan 8.290 nan 0.000 0.467 449 T N 2.226 116.802 114.554 0.036 0.000 2.767 449 T HA 0.484 4.834 4.350 0.000 0.000 0.288 449 T C -0.450 174.234 174.700 -0.026 0.000 0.963 449 T CA -0.757 61.342 62.100 -0.002 0.000 1.019 449 T CB 0.460 69.323 68.868 -0.009 0.000 0.923 449 T HN 0.518 nan 8.240 nan 0.000 0.468 450 V N 1.543 121.410 119.914 -0.078 0.000 2.667 450 V HA 0.830 4.950 4.120 0.000 0.000 0.308 450 V C -0.176 175.798 176.094 -0.200 0.000 1.048 450 V CA -0.693 61.498 62.300 -0.182 0.000 0.928 450 V CB 1.958 33.638 31.823 -0.238 0.000 1.004 450 V HN 0.751 nan 8.190 nan 0.000 0.444 451 T N 6.179 120.589 114.554 -0.240 0.000 2.791 451 T HA 0.603 4.953 4.350 0.000 0.000 0.288 451 T C -0.327 174.208 174.700 -0.274 0.000 0.999 451 T CA -0.211 61.764 62.100 -0.209 0.000 0.952 451 T CB 0.820 69.599 68.868 -0.149 0.000 0.938 451 T HN 0.595 nan 8.240 nan 0.000 0.444 452 I N 3.646 124.031 120.570 -0.308 0.000 2.331 452 I HA 0.369 4.539 4.170 0.000 0.000 0.292 452 I C 0.405 176.374 176.117 -0.247 0.000 0.998 452 I CA -0.646 60.414 61.300 -0.400 0.000 1.267 452 I CB 1.139 38.765 38.000 -0.624 0.000 1.386 452 I HN 0.449 nan 8.210 nan 0.000 0.476 453 K N 3.912 124.212 120.400 -0.166 0.000 2.235 453 K HA 0.613 4.933 4.320 0.000 0.000 0.266 453 K C -0.338 176.228 176.600 -0.056 0.000 0.980 453 K CA -0.425 55.805 56.287 -0.095 0.000 0.849 453 K CB 2.065 34.528 32.500 -0.062 0.000 1.098 453 K HN 0.631 nan 8.250 nan 0.000 0.445 454 T N 1.130 115.650 114.554 -0.057 0.000 2.957 454 T HA 0.182 4.532 4.350 0.000 0.000 0.336 454 T C -0.192 174.486 174.700 -0.037 0.000 1.462 454 T CA -0.659 61.420 62.100 -0.035 0.000 1.073 454 T CB 1.144 69.993 68.868 -0.032 0.000 1.319 454 T HN 0.623 nan 8.240 nan 0.000 0.485 455 N N 1.525 120.213 118.700 -0.020 0.000 2.300 455 N HA 0.184 4.924 4.740 0.000 0.000 0.179 455 N C 1.128 176.646 175.510 0.013 0.000 1.016 455 N CA 0.684 53.734 53.050 -0.001 0.000 0.876 455 N CB 0.138 38.631 38.487 0.010 0.000 0.979 455 N HN 0.646 nan 8.380 nan 0.000 0.432 456 A N 0.513 123.319 122.820 -0.024 0.000 3.074 456 A HA 0.134 4.454 4.320 0.000 0.000 0.251 456 A C 0.079 177.491 177.584 -0.286 0.000 1.695 456 A CA -0.198 51.794 52.037 -0.076 0.000 1.343 456 A CB -0.868 18.057 19.000 -0.125 0.000 1.078 456 A HN 0.436 nan 8.150 nan 0.000 0.644 457 c N 2.975 121.526 118.600 -0.082 0.000 2.756 457 c HA 0.553 5.123 4.570 0.000 0.000 0.504 457 c C 0.143 174.225 174.090 -0.013 0.000 1.028 457 c CA -0.257 56.016 56.329 -0.093 0.000 1.167 457 c CB -2.582 39.906 42.510 -0.037 0.000 1.444 457 c HN 0.851 nan 8.230 nan 0.000 0.577 458 H N 0.598 119.673 119.070 0.008 0.000 3.014 458 H HA 0.464 5.020 4.556 0.000 0.000 0.337 458 H C -0.734 174.616 175.328 0.036 0.000 1.320 458 H CA -0.942 55.116 56.048 0.017 0.000 1.128 458 H CB -0.165 29.611 29.762 0.023 0.000 1.862 458 H HN 0.118 nan 8.280 nan 0.000 0.536 459 N N 0.402 119.206 118.700 0.173 0.000 2.357 459 N HA 0.275 5.015 4.740 0.000 0.000 0.257 459 N C 1.411 177.050 175.510 0.216 0.000 1.250 459 N CA 2.035 55.167 53.050 0.136 0.000 0.862 459 N CB 0.666 39.224 38.487 0.118 0.000 1.066 459 N HN 1.123 nan 8.380 nan 0.000 0.468 460 G N 0.435 109.340 108.800 0.174 0.000 2.179 460 G HA2 -0.214 3.747 3.960 0.000 0.000 0.260 460 G HA3 -0.214 3.747 3.960 0.000 0.000 0.260 460 G C 0.560 175.646 174.900 0.310 0.000 0.977 460 G CA 0.197 45.451 45.100 0.256 0.000 0.641 460 G HN 0.881 nan 8.290 nan 0.000 0.533 461 G N 0.219 108.997 108.800 -0.037 0.000 2.527 461 G HA2 0.635 4.595 3.960 0.000 0.000 0.248 461 G HA3 0.635 4.595 3.960 0.000 0.000 0.248 461 G C 0.663 175.429 174.900 -0.225 0.000 1.231 461 G CA 0.565 45.501 45.100 -0.272 0.000 0.838 461 G HN 1.206 nan 8.290 nan 0.000 0.570 462 G N -0.689 107.848 108.800 -0.438 0.000 2.451 462 G HA2 0.721 4.681 3.960 0.000 0.000 0.303 462 G HA3 0.721 4.681 3.960 0.000 0.000 0.303 462 G C -0.806 173.870 174.900 -0.374 0.000 1.166 462 G CA -0.620 43.886 45.100 -0.989 0.000 0.884 462 G HN 0.987 nan 8.290 nan 0.000 0.514 463 F N -1.521 118.150 119.950 -0.467 0.000 2.662 463 F HA 0.683 5.210 4.527 0.000 0.000 0.312 463 F C 0.305 175.994 175.800 -0.185 0.000 1.113 463 F CA -0.703 57.143 58.000 -0.257 0.000 0.951 463 F CB 1.934 40.810 39.000 -0.206 0.000 1.344 463 F HN 0.465 nan 8.300 nan 0.000 0.462 464 S N -1.933 113.772 115.700 0.009 0.000 2.820 464 S HA 0.336 4.807 4.470 0.000 0.000 0.265 464 S C -0.646 174.013 174.600 0.097 0.000 1.043 464 S CA -0.375 57.800 58.200 -0.043 0.000 1.245 464 S CB -0.223 62.928 63.200 -0.081 0.000 1.187 464 S HN 0.691 nan 8.310 nan 0.000 0.673 465 E N 1.321 121.622 120.200 0.167 0.000 2.199 465 E HA 0.672 5.022 4.350 0.000 0.000 0.265 465 E C -1.529 175.091 176.600 0.032 0.000 0.882 465 E CA -0.738 55.709 56.400 0.079 0.000 0.759 465 E CB 2.393 32.107 29.700 0.023 0.000 1.148 465 E HN 0.166 nan 8.360 nan 0.000 0.412 466 V N 4.085 123.968 119.914 -0.051 0.000 2.808 466 V HA 0.447 4.567 4.120 0.000 0.000 0.308 466 V C -0.480 175.392 176.094 -0.371 0.000 1.099 466 V CA -0.758 61.371 62.300 -0.285 0.000 0.920 466 V CB 1.882 33.437 31.823 -0.448 0.000 1.014 466 V HN 0.608 nan 8.190 nan 0.000 0.425 467 I N 3.823 124.159 120.570 -0.389 0.000 2.377 467 I HA 0.513 4.683 4.170 0.000 0.000 0.293 467 I C -1.135 174.753 176.117 -0.382 0.000 0.987 467 I CA -0.239 60.910 61.300 -0.252 0.000 1.185 467 I CB 1.494 39.419 38.000 -0.125 0.000 1.341 467 I HN 0.445 nan 8.210 nan 0.000 0.455 468 F N 5.683 125.632 119.950 -0.002 0.000 2.426 468 F HA 0.582 5.109 4.527 0.000 0.000 0.348 468 F C 0.453 176.251 175.800 -0.003 0.000 1.124 468 F CA -0.498 57.502 58.000 -0.000 0.000 1.008 468 F CB 1.192 40.197 39.000 0.009 0.000 1.139 468 F HN 0.369 nan 8.300 nan 0.000 0.452 469 R N 0.000 120.582 120.500 0.137 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