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 7hvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.109 63.100 0.014 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 0.727 120.536 119.800 0.015 0.000 2.256 2 Q HA 0.741 5.041 4.340 -0.067 0.000 0.257 2 Q C -1.336 174.676 176.000 0.020 0.000 0.936 2 Q CA -0.593 55.219 55.803 0.015 0.000 0.903 2 Q CB 1.109 29.860 28.738 0.022 0.000 1.263 2 Q HN 0.385 nan 8.270 nan 0.000 0.440 3 I N 2.450 123.027 120.570 0.011 0.000 2.608 3 I HA 0.378 4.508 4.170 -0.067 0.000 0.295 3 I C -0.177 175.941 176.117 0.000 0.000 1.049 3 I CA -0.604 60.704 61.300 0.013 0.000 1.063 3 I CB 2.486 40.486 38.000 -0.001 0.000 1.248 3 I HN 0.799 nan 8.210 nan 0.000 0.424 4 T N 3.042 117.600 114.554 0.007 0.000 2.940 4 T HA 0.621 4.930 4.350 -0.067 0.000 0.288 4 T C 0.196 174.806 174.700 -0.151 0.000 1.033 4 T CA -0.727 61.338 62.100 -0.059 0.000 1.033 4 T CB 1.289 70.228 68.868 0.117 0.000 1.079 4 T HN 0.466 nan 8.240 nan 0.000 0.496 5 L N 0.458 121.433 121.223 -0.413 0.000 2.818 5 L HA 0.321 4.620 4.340 -0.067 0.000 0.243 5 L C 1.091 177.757 176.870 -0.339 0.000 1.185 5 L CA -0.648 53.986 54.840 -0.342 0.000 0.988 5 L CB -0.424 41.459 42.059 -0.293 0.000 1.292 5 L HN 0.753 nan 8.230 nan 0.000 0.519 6 W N 0.392 121.687 121.300 -0.009 0.000 2.363 6 W HA -0.052 4.569 4.660 -0.066 0.000 0.296 6 W C 1.403 177.916 176.519 -0.009 0.000 1.212 6 W CA 0.352 57.692 57.345 -0.009 0.000 1.260 6 W CB -0.218 29.238 29.460 -0.007 0.000 1.131 6 W HN 0.190 nan 8.180 nan 0.000 0.530 7 Q N -0.284 119.607 119.800 0.152 0.000 2.333 7 Q HA 0.405 4.704 4.340 -0.067 0.000 0.266 7 Q C -0.184 175.831 176.000 0.026 0.000 1.053 7 Q CA -1.200 54.656 55.803 0.087 0.000 0.890 7 Q CB 1.515 30.302 28.738 0.083 0.000 1.337 7 Q HN -0.173 nan 8.270 nan 0.000 0.474 8 R N 1.326 121.836 120.500 0.017 0.000 2.489 8 R HA 0.101 4.400 4.340 -0.067 0.000 0.287 8 R C -2.035 174.262 176.300 -0.004 0.000 1.053 8 R CA -1.328 54.769 56.100 -0.004 0.000 1.036 8 R CB 0.111 30.409 30.300 -0.002 0.000 0.966 8 R HN 0.234 nan 8.270 nan 0.000 0.432 9 P HA -0.034 nan 4.420 nan 0.000 0.235 9 P C -1.002 176.291 177.300 -0.011 0.000 1.670 9 P CA 0.217 63.307 63.100 -0.016 0.000 1.017 9 P CB 0.002 31.686 31.700 -0.028 0.000 1.945 10 L N 1.465 122.685 121.223 -0.004 0.000 2.275 10 L HA 0.403 4.703 4.340 -0.067 0.000 0.288 10 L C 0.097 176.968 176.870 0.001 0.000 1.046 10 L CA -0.282 54.556 54.840 -0.003 0.000 0.805 10 L CB 1.606 43.665 42.059 0.000 0.000 1.193 10 L HN -0.065 nan 8.230 nan 0.000 0.426 11 V N 2.502 122.415 119.914 -0.001 0.000 3.040 11 V HA 0.539 4.618 4.120 -0.067 0.000 0.312 11 V C -0.197 175.899 176.094 0.003 0.000 1.115 11 V CA -0.567 61.734 62.300 0.001 0.000 0.998 11 V CB 2.896 34.717 31.823 -0.004 0.000 1.042 11 V HN 0.772 nan 8.190 nan 0.000 0.433 12 T N 5.362 119.920 114.554 0.007 0.000 2.817 12 T HA 0.564 4.874 4.350 -0.067 0.000 0.293 12 T C -0.295 174.411 174.700 0.010 0.000 0.964 12 T CA 0.169 62.274 62.100 0.008 0.000 1.085 12 T CB 0.226 69.100 68.868 0.010 0.000 0.921 12 T HN 0.610 nan 8.240 nan 0.000 0.502 13 I N 0.647 121.220 120.570 0.005 0.000 2.646 13 I HA 0.721 4.850 4.170 -0.067 0.000 0.299 13 I C -0.613 175.505 176.117 0.002 0.000 1.036 13 I CA -1.299 60.005 61.300 0.006 0.000 1.074 13 I CB 2.009 40.010 38.000 0.002 0.000 1.258 13 I HN 0.336 nan 8.210 nan 0.000 0.430 14 R N 5.598 126.100 120.500 0.004 0.000 2.343 14 R HA 0.612 4.912 4.340 -0.067 0.000 0.320 14 R C -0.929 175.367 176.300 -0.007 0.000 0.956 14 R CA -0.674 55.425 56.100 -0.002 0.000 0.836 14 R CB 2.233 32.533 30.300 -0.000 0.000 1.151 14 R HN 0.772 nan 8.270 nan 0.000 0.450 15 I N 1.690 122.251 120.570 -0.015 0.000 2.698 15 I HA 0.266 4.396 4.170 -0.067 0.000 0.276 15 I C 0.052 176.151 176.117 -0.030 0.000 1.166 15 I CA -0.004 61.281 61.300 -0.025 0.000 1.101 15 I CB 0.967 38.948 38.000 -0.031 0.000 1.305 15 I HN 0.870 nan 8.210 nan 0.000 0.526 16 G N 5.007 113.793 108.800 -0.024 0.000 2.296 16 G HA2 -0.080 3.840 3.960 -0.067 0.000 0.263 16 G HA3 -0.080 3.840 3.960 -0.067 0.000 0.263 16 G C 0.980 175.867 174.900 -0.021 0.000 0.887 16 G CA 0.385 45.471 45.100 -0.023 0.000 1.318 16 G HN 1.808 nan 8.290 nan 0.000 0.403 17 G N -0.227 108.564 108.800 -0.014 0.000 2.205 17 G HA2 -0.209 3.711 3.960 -0.067 0.000 0.261 17 G HA3 -0.209 3.711 3.960 -0.067 0.000 0.261 17 G C 0.347 175.240 174.900 -0.012 0.000 0.980 17 G CA 1.220 46.313 45.100 -0.011 0.000 0.632 17 G HN 1.327 nan 8.290 nan 0.000 0.533 18 Q N -0.065 119.726 119.800 -0.015 0.000 2.306 18 Q HA 0.726 5.026 4.340 -0.067 0.000 0.265 18 Q C -0.307 175.686 176.000 -0.012 0.000 1.022 18 Q CA -0.758 55.036 55.803 -0.015 0.000 0.853 18 Q CB 2.081 30.807 28.738 -0.020 0.000 1.327 18 Q HN 0.187 nan 8.270 nan 0.000 0.449 19 L N 1.885 123.103 121.223 -0.009 0.000 2.307 19 L HA 0.549 4.848 4.340 -0.067 0.000 0.284 19 L C 0.139 177.005 176.870 -0.007 0.000 1.023 19 L CA -0.180 54.657 54.840 -0.005 0.000 0.810 19 L CB 0.968 43.026 42.059 -0.002 0.000 1.231 19 L HN 0.428 nan 8.230 nan 0.000 0.423 20 K N 1.793 122.189 120.400 -0.007 0.000 2.480 20 K HA 0.516 4.796 4.320 -0.067 0.000 0.258 20 K C -1.074 175.523 176.600 -0.005 0.000 0.990 20 K CA -0.931 55.351 56.287 -0.008 0.000 0.857 20 K CB 2.724 35.217 32.500 -0.012 0.000 1.384 20 K HN 0.278 nan 8.250 nan 0.000 0.446 21 E N 0.765 120.962 120.200 -0.005 0.000 2.145 21 E HA 0.557 4.866 4.350 -0.067 0.000 0.262 21 E C -1.610 174.986 176.600 -0.007 0.000 0.883 21 E CA -0.332 56.066 56.400 -0.004 0.000 0.748 21 E CB 1.551 31.249 29.700 -0.003 0.000 1.140 21 E HN 0.663 nan 8.360 nan 0.000 0.417 22 A N 3.292 126.108 122.820 -0.007 0.000 2.515 22 A HA 0.672 4.952 4.320 -0.067 0.000 0.296 22 A C -1.602 175.976 177.584 -0.011 0.000 1.094 22 A CA -0.770 51.262 52.037 -0.010 0.000 0.718 22 A CB 1.056 20.049 19.000 -0.011 0.000 1.307 22 A HN 0.547 nan 8.150 nan 0.000 0.408 23 L N 1.061 122.276 121.223 -0.014 0.000 2.292 23 L HA 0.472 4.771 4.340 -0.067 0.000 0.284 23 L C -0.844 176.014 176.870 -0.019 0.000 1.065 23 L CA -0.483 54.347 54.840 -0.017 0.000 0.806 23 L CB 0.913 42.961 42.059 -0.019 0.000 1.175 23 L HN 0.582 nan 8.230 nan 0.000 0.431 24 L N 5.042 126.252 121.223 -0.022 0.000 2.462 24 L HA 0.198 4.497 4.340 -0.067 0.000 0.283 24 L C -0.355 176.499 176.870 -0.026 0.000 1.166 24 L CA 0.364 55.189 54.840 -0.025 0.000 0.964 24 L CB -0.416 41.626 42.059 -0.029 0.000 1.294 24 L HN 0.503 nan 8.230 nan 0.000 0.449 25 D N 0.894 121.279 120.400 -0.025 0.000 2.473 25 D HA 0.121 4.720 4.640 -0.067 0.000 0.226 25 D C 1.306 177.592 176.300 -0.024 0.000 1.089 25 D CA -0.107 53.877 54.000 -0.026 0.000 0.883 25 D CB 1.023 41.807 40.800 -0.027 0.000 1.029 25 D HN 0.546 nan 8.370 nan 0.000 0.517 26 T N -0.266 114.274 114.554 -0.022 0.000 3.118 26 T HA 0.063 4.372 4.350 -0.067 0.000 0.260 26 T C 1.642 176.331 174.700 -0.017 0.000 1.139 26 T CA 0.479 62.569 62.100 -0.016 0.000 1.085 26 T CB 0.113 68.975 68.868 -0.010 0.000 0.934 26 T HN 0.273 nan 8.240 nan 0.000 0.518 27 G N 0.444 109.230 108.800 -0.023 0.000 2.985 27 G HA2 0.528 4.447 3.960 -0.067 0.000 0.209 27 G HA3 0.528 4.447 3.960 -0.067 0.000 0.209 27 G C 0.385 175.267 174.900 -0.030 0.000 1.165 27 G CA 0.034 45.118 45.100 -0.026 0.000 0.776 27 G HN 0.807 nan 8.290 nan 0.000 0.541 28 A N 0.151 122.954 122.820 -0.028 0.000 2.303 28 A HA 0.577 4.856 4.320 -0.067 0.000 0.320 28 A C 0.452 178.023 177.584 -0.023 0.000 1.192 28 A CA -0.508 51.511 52.037 -0.031 0.000 0.821 28 A CB 1.174 20.154 19.000 -0.033 0.000 1.188 28 A HN 0.001 nan 8.150 nan 0.000 0.492 29 D N 0.725 121.112 120.400 -0.023 0.000 2.162 29 D HA -0.013 4.587 4.640 -0.067 0.000 0.203 29 D C 0.060 176.356 176.300 -0.007 0.000 0.967 29 D CA 1.447 55.440 54.000 -0.012 0.000 0.840 29 D CB 0.341 41.136 40.800 -0.009 0.000 0.972 29 D HN 0.613 nan 8.370 nan 0.000 0.482 30 D N -0.666 119.728 120.400 -0.010 0.000 2.525 30 D HA 0.302 4.901 4.640 -0.067 0.000 0.249 30 D C -0.424 175.873 176.300 -0.005 0.000 1.072 30 D CA -0.250 53.749 54.000 -0.002 0.000 1.067 30 D CB 1.598 42.397 40.800 -0.001 0.000 1.282 30 D HN -0.253 nan 8.370 nan 0.000 0.587 31 T N 0.452 115.009 114.554 0.004 0.000 2.770 31 T HA 0.411 4.720 4.350 -0.067 0.000 0.283 31 T C -0.522 174.181 174.700 0.005 0.000 0.988 31 T CA -0.553 61.549 62.100 0.002 0.000 0.957 31 T CB 1.138 70.011 68.868 0.009 0.000 0.930 31 T HN 0.135 nan 8.240 nan 0.000 0.443 32 V N 5.940 125.850 119.914 -0.007 0.000 2.487 32 V HA 0.708 4.787 4.120 -0.067 0.000 0.298 32 V C -1.520 174.567 176.094 -0.012 0.000 1.028 32 V CA -0.827 61.467 62.300 -0.009 0.000 0.860 32 V CB 1.093 32.904 31.823 -0.021 0.000 0.991 32 V HN 0.593 nan 8.190 nan 0.000 0.427 33 L N 5.477 126.695 121.223 -0.007 0.000 2.330 33 L HA 0.586 4.885 4.340 -0.067 0.000 0.271 33 L C 0.393 177.253 176.870 -0.018 0.000 1.013 33 L CA -0.443 54.389 54.840 -0.013 0.000 0.816 33 L CB 1.833 43.883 42.059 -0.014 0.000 1.287 33 L HN 0.905 nan 8.230 nan 0.000 0.435 34 E N 0.874 121.062 120.200 -0.020 0.000 2.415 34 E HA 0.028 4.338 4.350 -0.067 0.000 0.262 34 E C -0.233 176.353 176.600 -0.024 0.000 1.038 34 E CA -0.527 55.860 56.400 -0.022 0.000 0.921 34 E CB 0.532 30.220 29.700 -0.020 0.000 0.950 34 E HN 0.392 nan 8.360 nan 0.000 0.438 35 E N 3.378 123.561 120.200 -0.027 0.000 2.752 35 E HA -0.096 4.214 4.350 -0.067 0.000 0.241 35 E C -0.362 176.224 176.600 -0.022 0.000 1.016 35 E CA 0.627 57.010 56.400 -0.029 0.000 0.952 35 E CB 0.041 29.720 29.700 -0.034 0.000 0.921 35 E HN 0.567 nan 8.360 nan 0.000 0.515 36 M N 2.503 122.090 119.600 -0.022 0.000 2.716 36 M HA 0.496 4.936 4.480 -0.067 0.000 0.278 36 M C -1.199 175.085 176.300 -0.026 0.000 1.281 36 M CA -1.090 54.193 55.300 -0.029 0.000 0.814 36 M CB 1.648 34.221 32.600 -0.046 0.000 1.719 36 M HN -0.090 nan 8.290 nan 0.000 0.457 37 N N 1.103 119.783 118.700 -0.034 0.000 2.400 37 N HA 0.791 5.491 4.740 -0.067 0.000 0.288 37 N C -1.750 173.683 175.510 -0.130 0.000 1.024 37 N CA -0.273 52.764 53.050 -0.023 0.000 0.894 37 N CB 1.713 40.224 38.487 0.039 0.000 1.173 37 N HN 0.598 nan 8.380 nan 0.000 0.487 38 L N 2.498 123.550 121.223 -0.285 0.000 2.410 38 L HA 0.604 4.904 4.340 -0.067 0.000 0.270 38 L C -2.159 174.537 176.870 -0.289 0.000 0.983 38 L CA -1.928 52.645 54.840 -0.445 0.000 0.822 38 L CB 2.052 43.643 42.059 -0.780 0.000 1.285 38 L HN 0.360 nan 8.230 nan 0.000 0.409 39 P HA 0.260 nan 4.420 nan 0.000 0.266 39 P C 0.181 177.545 177.300 0.107 0.000 1.193 39 P CA 0.491 63.599 63.100 0.014 0.000 0.770 39 P CB 0.871 32.571 31.700 0.000 0.000 0.836 40 G N 1.040 109.957 108.800 0.194 0.000 2.541 40 G HA2 -0.062 3.858 3.960 -0.067 0.000 0.686 40 G HA3 -0.062 3.858 3.960 -0.067 0.000 0.686 40 G C -1.096 173.977 174.900 0.289 0.000 1.286 40 G CA -0.946 44.300 45.100 0.244 0.000 0.894 40 G HN 0.557 nan 8.290 nan 0.000 0.575 41 K N 0.013 120.493 120.400 0.135 0.000 2.295 41 K HA 0.386 4.666 4.320 -0.067 0.000 0.270 41 K C 0.381 176.956 176.600 -0.041 0.000 1.011 41 K CA 0.165 56.431 56.287 -0.035 0.000 0.953 41 K CB 1.028 33.492 32.500 -0.060 0.000 0.956 41 K HN 0.789 nan 8.250 nan 0.000 0.477 42 W N 1.158 122.328 121.300 -0.216 0.000 2.950 42 W HA 0.473 5.090 4.660 -0.073 0.000 0.340 42 W C -0.963 175.419 176.519 -0.229 0.000 1.139 42 W CA -1.049 56.034 57.345 -0.438 0.000 1.188 42 W CB 0.902 29.820 29.460 -0.904 0.000 1.426 42 W HN 0.413 nan 8.180 nan 0.000 0.531 43 K N 1.760 122.323 120.400 0.273 0.000 2.259 43 K HA 0.590 4.869 4.320 -0.067 0.000 0.252 43 K C -2.904 173.960 176.600 0.440 0.000 0.936 43 K CA -2.011 54.407 56.287 0.218 0.000 0.810 43 K CB 2.334 34.879 32.500 0.075 0.000 1.143 43 K HN -0.008 nan 8.250 nan 0.000 0.427 44 P HA 0.296 nan 4.420 nan 0.000 0.282 44 P C -1.148 176.231 177.300 0.132 0.000 1.274 44 P CA -0.490 62.795 63.100 0.309 0.000 0.770 44 P CB 0.970 32.871 31.700 0.336 0.000 0.867 45 K N 2.447 122.888 120.400 0.068 0.000 2.349 45 K HA 0.773 5.053 4.320 -0.067 0.000 0.243 45 K C -0.747 175.897 176.600 0.074 0.000 1.058 45 K CA -0.851 55.475 56.287 0.065 0.000 0.871 45 K CB 1.361 33.897 32.500 0.060 0.000 1.337 45 K HN 0.320 nan 8.250 nan 0.000 0.469 46 M N 2.410 122.080 119.600 0.117 0.000 2.060 46 M HA 0.437 4.876 4.480 -0.067 0.000 0.275 46 M C -1.230 175.273 176.300 0.339 0.000 0.919 46 M CA -0.476 54.958 55.300 0.223 0.000 0.970 46 M CB 0.721 33.446 32.600 0.208 0.000 1.670 46 M HN 0.614 nan 8.290 nan 0.000 0.440 47 I N 0.147 120.807 120.570 0.150 0.000 2.918 47 I HA 1.063 5.193 4.170 -0.067 0.000 0.316 47 I C -0.081 175.625 176.117 -0.684 0.000 1.001 47 I CA -0.660 60.570 61.300 -0.116 0.000 1.142 47 I CB 1.781 39.726 38.000 -0.091 0.000 1.356 47 I HN 0.615 nan 8.210 nan 0.000 0.524 48 G N 1.063 109.272 108.800 -0.986 0.000 2.563 48 G HA2 0.695 4.614 3.960 -0.067 0.000 0.302 48 G HA3 0.695 4.614 3.960 -0.067 0.000 0.302 48 G C -0.925 173.681 174.900 -0.490 0.000 1.301 48 G CA -0.520 43.891 45.100 -1.149 0.000 0.965 48 G HN 1.075 nan 8.290 nan 0.000 0.480 49 G N -0.615 107.994 108.800 -0.318 0.000 3.222 49 G HA2 0.504 4.424 3.960 -0.067 0.000 0.263 49 G HA3 0.504 4.424 3.960 -0.067 0.000 0.263 49 G C 1.270 176.098 174.900 -0.119 0.000 1.312 49 G CA -0.177 44.819 45.100 -0.173 0.000 0.934 49 G HN 0.973 nan 8.290 nan 0.000 0.577 50 I N -1.439 119.085 120.570 -0.077 0.000 2.226 50 I HA -0.001 4.129 4.170 -0.067 0.000 0.245 50 I C 2.236 178.329 176.117 -0.040 0.000 1.100 50 I CA 1.789 63.059 61.300 -0.050 0.000 1.374 50 I CB -0.725 37.255 38.000 -0.034 0.000 1.057 50 I HN 0.451 nan 8.210 nan 0.000 0.413 51 G N 0.695 109.470 108.800 -0.041 0.000 2.509 51 G HA2 0.340 4.259 3.960 -0.067 0.000 0.218 51 G HA3 0.340 4.259 3.960 -0.067 0.000 0.218 51 G C 0.802 175.699 174.900 -0.006 0.000 1.124 51 G CA 0.698 45.785 45.100 -0.022 0.000 0.776 51 G HN 0.924 nan 8.290 nan 0.000 0.547 52 G N -1.565 107.224 108.800 -0.020 0.000 2.298 52 G HA2 0.155 4.074 3.960 -0.067 0.000 0.309 52 G HA3 0.155 4.074 3.960 -0.067 0.000 0.309 52 G C -0.917 173.972 174.900 -0.018 0.000 1.279 52 G CA -0.991 44.136 45.100 0.046 0.000 1.042 52 G HN 0.126 nan 8.290 nan 0.000 0.480 53 F N 0.854 120.800 119.950 -0.006 0.000 2.371 53 F HA 0.757 5.284 4.527 0.000 0.000 0.329 53 F C 1.228 177.021 175.800 -0.010 0.000 1.107 53 F CA 0.308 58.304 58.000 -0.007 0.000 1.137 53 F CB 1.354 40.350 39.000 -0.005 0.000 1.214 53 F HN 0.589 nan 8.300 nan 0.000 0.536 54 I N -0.660 119.996 120.570 0.144 0.000 2.894 54 I HA 0.511 4.640 4.170 -0.067 0.000 0.302 54 I C -1.251 174.924 176.117 0.097 0.000 1.188 54 I CA -1.254 60.093 61.300 0.077 0.000 1.014 54 I CB 2.210 40.213 38.000 0.005 0.000 1.242 54 I HN 0.407 nan 8.210 nan 0.000 0.430 55 K N 3.849 124.282 120.400 0.055 0.000 2.205 55 K HA 0.666 4.945 4.320 -0.067 0.000 0.279 55 K C -0.577 176.009 176.600 -0.024 0.000 1.027 55 K CA -0.538 55.767 56.287 0.031 0.000 0.932 55 K CB 1.357 33.864 32.500 0.012 0.000 1.032 55 K HN 0.637 nan 8.250 nan 0.000 0.466 56 V N 1.069 120.962 119.914 -0.035 0.000 3.182 56 V HA 0.687 4.766 4.120 -0.067 0.000 0.311 56 V C -1.090 174.893 176.094 -0.185 0.000 1.221 56 V CA -1.214 61.031 62.300 -0.092 0.000 1.060 56 V CB 1.608 33.404 31.823 -0.045 0.000 1.164 56 V HN 0.919 nan 8.190 nan 0.000 0.466 57 R N 0.746 121.083 120.500 -0.272 0.000 2.500 57 R HA 0.514 4.813 4.340 -0.067 0.000 0.299 57 R C -0.858 175.269 176.300 -0.288 0.000 1.038 57 R CA -0.463 55.329 56.100 -0.514 0.000 0.903 57 R CB 1.557 31.084 30.300 -1.289 0.000 1.177 57 R HN 0.877 nan 8.270 nan 0.000 0.455 58 Q N 3.906 123.639 119.800 -0.112 0.000 2.307 58 Q HA 0.159 4.458 4.340 -0.067 0.000 0.259 58 Q C -1.483 174.476 176.000 -0.069 0.000 0.998 58 Q CA -0.380 55.406 55.803 -0.028 0.000 0.923 58 Q CB 0.582 29.344 28.738 0.040 0.000 1.196 58 Q HN 0.653 nan 8.270 nan 0.000 0.416 59 Y N 2.818 123.182 120.300 0.105 0.000 2.334 59 Y HA 0.264 4.776 4.550 -0.063 0.000 0.336 59 Y C -0.128 175.811 175.900 0.066 0.000 0.960 59 Y CA -0.972 57.189 58.100 0.102 0.000 1.164 59 Y CB 1.279 39.789 38.460 0.084 0.000 1.155 59 Y HN 0.572 nan 8.280 nan 0.000 0.478 60 D N 2.212 122.738 120.400 0.211 0.000 2.312 60 D HA 0.068 4.668 4.640 -0.067 0.000 0.248 60 D C -0.187 176.181 176.300 0.113 0.000 1.086 60 D CA -0.390 53.687 54.000 0.129 0.000 0.948 60 D CB 0.852 41.707 40.800 0.092 0.000 1.162 60 D HN 0.666 nan 8.370 nan 0.000 0.446 61 Q N 0.078 119.924 119.800 0.077 0.000 2.335 61 Q HA -0.198 4.102 4.340 -0.067 0.000 0.354 61 Q C -0.998 175.034 176.000 0.054 0.000 1.217 61 Q CA 0.711 56.548 55.803 0.055 0.000 1.142 61 Q CB -0.840 27.924 28.738 0.042 0.000 1.283 61 Q HN 0.223 nan 8.270 nan 0.000 0.297 62 I N 3.023 123.622 120.570 0.049 0.000 2.406 62 I HA 0.412 4.541 4.170 -0.067 0.000 0.290 62 I C -2.247 173.880 176.117 0.016 0.000 0.999 62 I CA -2.775 58.541 61.300 0.027 0.000 1.124 62 I CB 1.438 39.450 38.000 0.020 0.000 1.289 62 I HN 0.391 nan 8.210 nan 0.000 0.441 63 P HA 0.266 nan 4.420 nan 0.000 0.276 63 P C -0.643 176.659 177.300 0.003 0.000 1.243 63 P CA -0.087 63.018 63.100 0.008 0.000 0.768 63 P CB 0.950 32.653 31.700 0.005 0.000 0.856 64 V N 3.095 123.014 119.914 0.009 0.000 2.823 64 V HA 0.396 4.476 4.120 -0.067 0.000 0.312 64 V C -0.068 176.036 176.094 0.016 0.000 1.072 64 V CA -0.676 61.628 62.300 0.006 0.000 0.937 64 V CB 2.295 34.121 31.823 0.005 0.000 1.013 64 V HN 0.439 nan 8.190 nan 0.000 0.430 65 E N 2.425 122.634 120.200 0.016 0.000 2.145 65 E HA 0.637 4.946 4.350 -0.067 0.000 0.262 65 E C -1.349 175.274 176.600 0.038 0.000 0.883 65 E CA -0.436 55.981 56.400 0.029 0.000 0.748 65 E CB 1.242 30.954 29.700 0.019 0.000 1.140 65 E HN 0.539 nan 8.360 nan 0.000 0.417 69 H N 1.148 120.219 119.070 0.000 0.000 2.473 69 H HA 0.601 5.117 4.556 -0.067 0.000 0.327 69 H C 0.025 175.353 175.328 0.000 0.000 1.105 69 H CA -0.237 55.812 56.048 0.001 0.000 1.280 69 H CB 1.410 31.173 29.762 0.001 0.000 1.450 69 H HN -0.168 nan 8.280 nan 0.000 0.492 70 K N 1.668 122.118 120.400 0.085 0.000 2.143 70 K HA 0.752 5.031 4.320 -0.067 0.000 0.272 70 K C -0.502 176.133 176.600 0.057 0.000 1.001 70 K CA -0.485 55.832 56.287 0.050 0.000 0.915 70 K CB 1.638 34.148 32.500 0.016 0.000 1.047 70 K HN 0.784 nan 8.250 nan 0.000 0.458 71 A N 3.084 125.929 122.820 0.041 0.000 2.566 71 A HA 0.820 5.099 4.320 -0.067 0.000 0.292 71 A C -1.256 176.342 177.584 0.024 0.000 1.112 71 A CA -0.741 51.316 52.037 0.033 0.000 0.707 71 A CB 1.168 20.187 19.000 0.032 0.000 1.302 71 A HN 0.602 nan 8.150 nan 0.000 0.409 72 I N 0.491 121.075 120.570 0.023 0.000 2.611 72 I HA 0.623 4.752 4.170 -0.067 0.000 0.287 72 I C 0.241 176.374 176.117 0.026 0.000 1.184 72 I CA 0.072 61.386 61.300 0.023 0.000 1.054 72 I CB 2.244 40.257 38.000 0.021 0.000 1.257 72 I HN 1.144 nan 8.210 nan 0.000 0.435 73 G N 2.891 111.710 108.800 0.031 0.000 2.428 73 G HA2 0.366 4.286 3.960 -0.067 0.000 0.304 73 G HA3 0.366 4.286 3.960 -0.067 0.000 0.304 73 G C -1.124 173.806 174.900 0.050 0.000 1.303 73 G CA -0.611 44.511 45.100 0.037 0.000 0.825 73 G HN 0.317 nan 8.290 nan 0.000 0.484 74 T N -0.125 114.460 114.554 0.052 0.000 2.940 74 T HA 0.455 4.765 4.350 -0.067 0.000 0.309 74 T C -0.286 174.451 174.700 0.063 0.000 1.056 74 T CA 0.213 62.353 62.100 0.068 0.000 1.137 74 T CB 1.237 70.141 68.868 0.060 0.000 0.976 74 T HN 0.859 nan 8.240 nan 0.000 0.547 75 V N 4.130 124.097 119.914 0.089 0.000 2.697 75 V HA 0.370 4.450 4.120 -0.067 0.000 0.300 75 V C -0.672 175.502 176.094 0.134 0.000 1.115 75 V CA -0.791 61.557 62.300 0.081 0.000 0.912 75 V CB 1.766 33.624 31.823 0.058 0.000 1.024 75 V HN 0.721 nan 8.190 nan 0.000 0.431 76 L N 5.466 126.742 121.223 0.089 0.000 2.334 76 L HA 0.861 5.160 4.340 -0.067 0.000 0.276 76 L C -0.467 176.437 176.870 0.056 0.000 1.014 76 L CA -1.024 53.864 54.840 0.079 0.000 0.815 76 L CB 2.059 44.138 42.059 0.033 0.000 1.268 76 L HN 0.557 nan 8.230 nan 0.000 0.428 77 V N -0.236 119.706 119.914 0.048 0.000 2.735 77 V HA 1.079 5.159 4.120 -0.067 0.000 0.310 77 V C -0.317 175.743 176.094 -0.057 0.000 1.061 77 V CA 0.163 62.467 62.300 0.007 0.000 0.913 77 V CB 1.557 33.401 31.823 0.034 0.000 1.005 77 V HN 0.920 nan 8.190 nan 0.000 0.428 78 G N 3.903 112.672 108.800 -0.051 0.000 2.428 78 G HA2 0.541 4.461 3.960 -0.067 0.000 0.305 78 G HA3 0.541 4.461 3.960 -0.067 0.000 0.305 78 G C -3.357 171.516 174.900 -0.045 0.000 1.260 78 G CA -0.334 44.727 45.100 -0.064 0.000 0.853 78 G HN 0.603 nan 8.290 nan 0.000 0.480 79 P HA 0.276 nan 4.420 nan 0.000 0.237 79 P C -0.282 177.000 177.300 -0.030 0.000 1.788 79 P CA 0.241 63.322 63.100 -0.032 0.000 1.061 79 P CB 0.470 32.154 31.700 -0.026 0.000 1.967 80 T N 1.466 116.002 114.554 -0.030 0.000 2.824 80 T HA 0.387 4.697 4.350 -0.067 0.000 0.280 80 T C -1.508 173.177 174.700 -0.025 0.000 0.995 80 T CA -2.400 59.681 62.100 -0.030 0.000 1.009 80 T CB 0.715 69.564 68.868 -0.032 0.000 0.955 80 T HN -0.034 nan 8.240 nan 0.000 0.452 81 P HA 0.094 nan 4.420 nan 0.000 0.223 81 P C 0.106 177.395 177.300 -0.018 0.000 1.144 81 P CA 0.474 63.562 63.100 -0.020 0.000 0.783 81 P CB 0.154 31.842 31.700 -0.020 0.000 0.771 82 V N -1.900 118.002 119.914 -0.020 0.000 3.279 82 V HA 0.360 4.440 4.120 -0.067 0.000 0.296 82 V C -1.703 174.379 176.094 -0.019 0.000 1.470 82 V CA -1.121 61.168 62.300 -0.018 0.000 1.065 82 V CB 2.182 33.995 31.823 -0.017 0.000 1.124 82 V HN -0.334 nan 8.190 nan 0.000 0.461 83 N N 3.831 122.521 118.700 -0.017 0.000 2.406 83 N HA 0.459 5.158 4.740 -0.067 0.000 0.251 83 N C -0.364 175.135 175.510 -0.017 0.000 1.069 83 N CA -0.004 53.036 53.050 -0.017 0.000 0.947 83 N CB 0.829 39.308 38.487 -0.015 0.000 1.111 83 N HN 0.768 nan 8.380 nan 0.000 0.497 84 I N -0.194 120.365 120.570 -0.018 0.000 2.404 84 I HA 0.466 4.596 4.170 -0.067 0.000 0.293 84 I C -0.605 175.502 176.117 -0.015 0.000 0.992 84 I CA -0.788 60.500 61.300 -0.019 0.000 1.149 84 I CB 1.440 39.425 38.000 -0.025 0.000 1.315 84 I HN 0.059 nan 8.210 nan 0.000 0.446 85 I N 6.212 126.773 120.570 -0.015 0.000 2.322 85 I HA 0.303 4.432 4.170 -0.067 0.000 0.292 85 I C 1.184 177.293 176.117 -0.013 0.000 1.060 85 I CA 0.294 61.587 61.300 -0.012 0.000 1.309 85 I CB 0.388 38.380 38.000 -0.013 0.000 1.415 85 I HN 0.837 nan 8.210 nan 0.000 0.492 86 G N 5.964 114.758 108.800 -0.010 0.000 2.621 86 G HA2 0.216 4.135 3.960 -0.067 0.000 0.271 86 G HA3 0.216 4.135 3.960 -0.067 0.000 0.271 86 G C 0.907 175.801 174.900 -0.009 0.000 1.236 86 G CA -0.523 44.570 45.100 -0.011 0.000 0.958 86 G HN 0.601 nan 8.290 nan 0.000 0.512 87 R N 0.108 120.603 120.500 -0.009 0.000 2.293 87 R HA -0.108 4.192 4.340 -0.067 0.000 0.219 87 R C 2.183 178.482 176.300 -0.002 0.000 1.091 87 R CA 1.110 57.206 56.100 -0.007 0.000 1.004 87 R CB -0.003 30.294 30.300 -0.005 0.000 0.865 87 R HN 0.685 nan 8.270 nan 0.000 0.469 88 N N 0.879 119.580 118.700 0.002 0.000 2.300 88 N HA -0.130 4.570 4.740 -0.067 0.000 0.179 88 N C 1.438 176.954 175.510 0.009 0.000 1.016 88 N CA 1.209 54.264 53.050 0.007 0.000 0.876 88 N CB -0.106 38.388 38.487 0.012 0.000 0.979 88 N HN 0.266 nan 8.380 nan 0.000 0.432 89 L N -0.295 120.932 121.223 0.006 0.000 2.556 89 L HA 0.269 4.569 4.340 -0.067 0.000 0.226 89 L C 2.314 179.185 176.870 0.002 0.000 1.089 89 L CA -0.018 54.827 54.840 0.008 0.000 0.864 89 L CB -0.132 41.932 42.059 0.010 0.000 1.067 89 L HN -0.033 nan 8.230 nan 0.000 0.477 90 L N 0.610 121.829 121.223 -0.006 0.000 2.156 90 L HA -0.115 4.184 4.340 -0.067 0.000 0.208 90 L C 2.801 179.662 176.870 -0.015 0.000 1.095 90 L CA 1.853 56.683 54.840 -0.017 0.000 0.770 90 L CB -0.673 41.375 42.059 -0.018 0.000 0.914 90 L HN 0.448 nan 8.230 nan 0.000 0.439 91 T N -3.937 110.613 114.554 -0.006 0.000 2.951 91 T HA -0.163 4.147 4.350 -0.067 0.000 0.268 91 T C 1.708 176.411 174.700 0.005 0.000 1.073 91 T CA 0.646 62.744 62.100 -0.002 0.000 1.134 91 T CB -0.119 68.749 68.868 0.001 0.000 0.884 91 T HN 0.349 nan 8.240 nan 0.000 0.479 92 Q N 0.789 120.595 119.800 0.010 0.000 2.172 92 Q HA 0.150 4.449 4.340 -0.067 0.000 0.200 92 Q C 2.370 178.389 176.000 0.032 0.000 0.964 92 Q CA 1.224 57.039 55.803 0.020 0.000 0.855 92 Q CB -0.304 28.448 28.738 0.023 0.000 0.918 92 Q HN 0.798 nan 8.270 nan 0.000 0.444 93 I N -2.988 117.596 120.570 0.024 0.000 3.793 93 I HA 0.276 4.406 4.170 -0.067 0.000 0.315 93 I C 0.747 176.871 176.117 0.011 0.000 1.275 93 I CA 0.463 61.787 61.300 0.041 0.000 1.214 93 I CB -0.368 37.631 38.000 -0.003 0.000 1.018 93 I HN 0.117 nan 8.210 nan 0.000 0.439 97 L N 2.312 123.534 121.223 -0.002 0.000 2.265 97 L HA 0.520 4.819 4.340 -0.067 0.000 0.289 97 L C 0.079 176.950 176.870 0.003 0.000 1.033 97 L CA -0.855 54.011 54.840 0.042 0.000 0.814 97 L CB 0.932 43.053 42.059 0.104 0.000 1.203 97 L HN 0.620 nan 8.230 nan 0.000 0.423 98 N N 4.510 123.222 118.700 0.021 0.000 2.417 98 N HA 0.748 5.447 4.740 -0.067 0.000 0.300 98 N C -0.905 174.664 175.510 0.098 0.000 1.102 98 N CA -0.241 52.781 53.050 -0.047 0.000 0.886 98 N CB 2.663 41.136 38.487 -0.024 0.000 1.203 98 N HN 0.413 nan 8.380 nan 0.000 0.496 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.486 4.527 -0.068 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574