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 1z1h_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG 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 0.015 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.815 120.625 119.800 0.016 0.000 2.325 2 Q HA 0.661 4.976 4.340 -0.040 0.000 0.262 2 Q C -1.103 174.913 176.000 0.027 0.000 0.968 2 Q CA -0.589 55.225 55.803 0.019 0.000 0.877 2 Q CB 0.822 29.577 28.738 0.028 0.000 1.253 2 Q HN 0.373 nan 8.270 nan 0.000 0.448 3 I N 3.987 124.568 120.570 0.019 0.000 2.362 3 I HA 0.295 4.441 4.170 -0.040 0.000 0.289 3 I C 0.314 176.445 176.117 0.025 0.000 0.994 3 I CA -0.749 60.566 61.300 0.025 0.000 1.158 3 I CB 1.866 39.870 38.000 0.007 0.000 1.315 3 I HN 0.690 nan 8.210 nan 0.000 0.451 4 T N 3.561 118.150 114.554 0.059 0.000 2.874 4 T HA 0.504 4.830 4.350 -0.040 0.000 0.281 4 T C 0.430 175.101 174.700 -0.048 0.000 0.994 4 T CA -0.686 61.440 62.100 0.042 0.000 1.015 4 T CB 1.386 70.399 68.868 0.241 0.000 1.028 4 T HN 0.463 nan 8.240 nan 0.000 0.523 5 L N 0.052 121.113 121.223 -0.271 0.000 2.872 5 L HA 0.321 4.637 4.340 -0.040 0.000 0.245 5 L C 0.902 177.575 176.870 -0.329 0.000 1.211 5 L CA -0.565 54.108 54.840 -0.279 0.000 1.013 5 L CB -0.337 41.551 42.059 -0.284 0.000 1.326 5 L HN 0.760 nan 8.230 nan 0.000 0.525 6 W N 0.795 122.089 121.300 -0.010 0.000 2.465 6 W HA 0.001 4.638 4.660 -0.039 0.000 0.268 6 W C 0.967 177.480 176.519 -0.010 0.000 1.242 6 W CA 0.187 57.525 57.345 -0.011 0.000 1.248 6 W CB -0.020 29.435 29.460 -0.008 0.000 1.118 6 W HN -0.021 nan 8.180 nan 0.000 0.587 7 K N 0.119 120.614 120.400 0.157 0.000 2.281 7 K HA 0.429 4.724 4.320 -0.040 0.000 0.242 7 K C -0.003 176.615 176.600 0.031 0.000 0.971 7 K CA -1.159 55.183 56.287 0.091 0.000 0.834 7 K CB 1.673 34.230 32.500 0.095 0.000 1.181 7 K HN -0.333 nan 8.250 nan 0.000 0.435 8 R N 2.117 122.627 120.500 0.017 0.000 2.570 8 R HA 0.029 4.345 4.340 -0.040 0.000 0.277 8 R C -1.927 174.372 176.300 -0.000 0.000 1.039 8 R CA -1.040 55.058 56.100 -0.003 0.000 1.065 8 R CB 0.014 30.313 30.300 -0.003 0.000 0.964 8 R HN 0.330 nan 8.270 nan 0.000 0.428 9 P HA 0.055 nan 4.420 nan 0.000 0.237 9 P C -0.708 176.589 177.300 -0.005 0.000 1.788 9 P CA 0.238 63.333 63.100 -0.008 0.000 1.061 9 P CB 0.063 31.751 31.700 -0.020 0.000 1.967 10 L N 2.795 124.019 121.223 0.001 0.000 2.292 10 L HA 0.441 4.757 4.340 -0.040 0.000 0.284 10 L C 0.822 177.695 176.870 0.005 0.000 1.065 10 L CA -0.694 54.146 54.840 0.001 0.000 0.806 10 L CB 1.516 43.577 42.059 0.003 0.000 1.175 10 L HN 0.109 nan 8.230 nan 0.000 0.431 11 V N -0.569 119.347 119.914 0.003 0.000 3.130 11 V HA 0.594 4.690 4.120 -0.040 0.000 0.310 11 V C -0.157 175.941 176.094 0.007 0.000 1.158 11 V CA -0.673 61.631 62.300 0.007 0.000 1.029 11 V CB 1.917 33.745 31.823 0.007 0.000 1.057 11 V HN 0.608 nan 8.190 nan 0.000 0.436 12 T N 4.152 118.713 114.554 0.012 0.000 2.856 12 T HA 0.697 5.023 4.350 -0.040 0.000 0.292 12 T C -0.011 174.696 174.700 0.012 0.000 0.980 12 T CA 0.096 62.201 62.100 0.009 0.000 1.091 12 T CB 0.543 69.417 68.868 0.010 0.000 0.936 12 T HN 0.950 nan 8.240 nan 0.000 0.503 13 I N 0.105 120.679 120.570 0.006 0.000 3.002 13 I HA 0.766 4.912 4.170 -0.040 0.000 0.310 13 I C -0.544 175.573 176.117 0.000 0.000 1.087 13 I CA -1.464 59.840 61.300 0.007 0.000 1.017 13 I CB 2.329 40.330 38.000 0.003 0.000 1.226 13 I HN 0.376 nan 8.210 nan 0.000 0.443 14 R N 4.375 124.875 120.500 0.000 0.000 2.409 14 R HA 0.728 5.044 4.340 -0.040 0.000 0.313 14 R C -1.851 174.442 176.300 -0.013 0.000 0.953 14 R CA -0.633 55.462 56.100 -0.007 0.000 0.849 14 R CB 1.796 32.093 30.300 -0.004 0.000 1.171 14 R HN 0.899 nan 8.270 nan 0.000 0.458 15 I N 2.725 123.281 120.570 -0.023 0.000 2.656 15 I HA 0.360 4.506 4.170 -0.040 0.000 0.292 15 I C 0.484 176.572 176.117 -0.049 0.000 1.144 15 I CA 0.079 61.357 61.300 -0.036 0.000 1.038 15 I CB 2.051 40.025 38.000 -0.043 0.000 1.244 15 I HN 0.878 nan 8.210 nan 0.000 0.420 16 G N 4.462 113.229 108.800 -0.055 0.000 2.203 16 G HA2 -0.181 3.755 3.960 -0.040 0.000 0.263 16 G HA3 -0.181 3.755 3.960 -0.040 0.000 0.263 16 G C 1.057 175.933 174.900 -0.040 0.000 1.012 16 G CA 0.541 45.605 45.100 -0.061 0.000 0.749 16 G HN 2.091 nan 8.290 nan 0.000 0.512 17 G N -1.708 107.075 108.800 -0.029 0.000 2.179 17 G HA2 -0.256 3.680 3.960 -0.040 0.000 0.260 17 G HA3 -0.256 3.680 3.960 -0.040 0.000 0.260 17 G C 0.216 175.104 174.900 -0.019 0.000 0.977 17 G CA 1.444 46.532 45.100 -0.020 0.000 0.641 17 G HN 1.397 nan 8.290 nan 0.000 0.533 18 Q N -0.501 119.284 119.800 -0.024 0.000 2.306 18 Q HA 0.715 5.031 4.340 -0.040 0.000 0.265 18 Q C -0.608 175.381 176.000 -0.019 0.000 1.022 18 Q CA -1.067 54.723 55.803 -0.022 0.000 0.853 18 Q CB 1.070 29.791 28.738 -0.028 0.000 1.327 18 Q HN 0.130 nan 8.270 nan 0.000 0.449 19 L N 3.059 124.274 121.223 -0.014 0.000 2.312 19 L HA 0.499 4.815 4.340 -0.040 0.000 0.281 19 L C -0.400 176.463 176.870 -0.012 0.000 1.070 19 L CA 0.474 55.308 54.840 -0.010 0.000 0.805 19 L CB 1.265 43.320 42.059 -0.006 0.000 1.174 19 L HN 0.611 nan 8.230 nan 0.000 0.434 20 K N 1.770 122.164 120.400 -0.010 0.000 2.548 20 K HA 0.448 4.744 4.320 -0.040 0.000 0.282 20 K C -1.260 175.336 176.600 -0.007 0.000 1.006 20 K CA -0.921 55.360 56.287 -0.011 0.000 0.892 20 K CB 2.305 34.795 32.500 -0.017 0.000 1.499 20 K HN 0.428 nan 8.250 nan 0.000 0.433 21 E N 0.663 120.859 120.200 -0.007 0.000 2.166 21 E HA 0.574 4.900 4.350 -0.040 0.000 0.275 21 E C -1.388 175.208 176.600 -0.007 0.000 0.941 21 E CA -0.558 55.840 56.400 -0.004 0.000 0.784 21 E CB 1.969 31.667 29.700 -0.003 0.000 1.115 21 E HN 0.591 nan 8.360 nan 0.000 0.399 22 A N 3.044 125.860 122.820 -0.005 0.000 2.498 22 A HA 0.513 4.808 4.320 -0.040 0.000 0.298 22 A C -1.551 176.029 177.584 -0.008 0.000 1.075 22 A CA -0.718 51.314 52.037 -0.008 0.000 0.714 22 A CB 1.233 20.228 19.000 -0.008 0.000 1.299 22 A HN 0.480 nan 8.150 nan 0.000 0.407 23 L N 1.557 122.773 121.223 -0.011 0.000 2.276 23 L HA 0.478 4.794 4.340 -0.040 0.000 0.286 23 L C -0.569 176.291 176.870 -0.016 0.000 1.061 23 L CA -0.187 54.645 54.840 -0.013 0.000 0.807 23 L CB 0.619 42.668 42.059 -0.016 0.000 1.177 23 L HN 0.581 nan 8.230 nan 0.000 0.429 24 L N 5.016 126.228 121.223 -0.017 0.000 2.407 24 L HA 0.241 4.556 4.340 -0.040 0.000 0.282 24 L C -0.424 176.432 176.870 -0.023 0.000 1.110 24 L CA -0.072 54.756 54.840 -0.020 0.000 0.863 24 L CB 0.237 42.283 42.059 -0.023 0.000 1.207 24 L HN 0.579 nan 8.230 nan 0.000 0.454 25 D N 1.990 122.377 120.400 -0.022 0.000 2.461 25 D HA 0.104 4.719 4.640 -0.040 0.000 0.240 25 D C 1.229 177.515 176.300 -0.022 0.000 1.094 25 D CA -0.422 53.563 54.000 -0.025 0.000 0.868 25 D CB 1.443 42.228 40.800 -0.025 0.000 1.062 25 D HN 0.557 nan 8.370 nan 0.000 0.530 26 T N -0.147 114.393 114.554 -0.023 0.000 3.007 26 T HA 0.008 4.334 4.350 -0.040 0.000 0.270 26 T C 1.664 176.353 174.700 -0.018 0.000 1.107 26 T CA 0.668 62.758 62.100 -0.017 0.000 1.118 26 T CB 0.033 68.893 68.868 -0.014 0.000 0.889 26 T HN 0.307 nan 8.240 nan 0.000 0.506 27 G N 0.522 109.307 108.800 -0.024 0.000 2.985 27 G HA2 0.517 4.453 3.960 -0.040 0.000 0.209 27 G HA3 0.517 4.453 3.960 -0.040 0.000 0.209 27 G C 0.380 175.264 174.900 -0.028 0.000 1.165 27 G CA 0.005 45.089 45.100 -0.027 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.263 123.069 122.820 -0.024 0.000 2.288 28 A HA 0.557 4.853 4.320 -0.040 0.000 0.320 28 A C 0.577 178.151 177.584 -0.016 0.000 1.217 28 A CA -0.510 51.512 52.037 -0.025 0.000 0.840 28 A CB 1.018 20.004 19.000 -0.024 0.000 1.179 28 A HN 0.032 nan 8.150 nan 0.000 0.504 29 D N 0.796 121.187 120.400 -0.016 0.000 2.149 29 D HA -0.020 4.596 4.640 -0.040 0.000 0.201 29 D C -0.005 176.295 176.300 -0.000 0.000 0.972 29 D CA 1.471 55.468 54.000 -0.006 0.000 0.835 29 D CB 0.271 41.069 40.800 -0.003 0.000 0.966 29 D HN 0.632 nan 8.370 nan 0.000 0.476 30 D N -0.544 119.855 120.400 -0.002 0.000 2.414 30 D HA 0.263 4.879 4.640 -0.040 0.000 0.241 30 D C -0.346 175.956 176.300 0.003 0.000 1.008 30 D CA -0.347 53.657 54.000 0.006 0.000 1.001 30 D CB 1.492 42.299 40.800 0.013 0.000 1.277 30 D HN -0.273 nan 8.370 nan 0.000 0.538 31 T N 0.555 115.116 114.554 0.011 0.000 2.767 31 T HA 0.448 4.774 4.350 -0.040 0.000 0.288 31 T C -0.209 174.498 174.700 0.012 0.000 0.963 31 T CA -0.460 61.645 62.100 0.009 0.000 1.019 31 T CB 0.854 69.730 68.868 0.014 0.000 0.923 31 T HN 0.038 nan 8.240 nan 0.000 0.468 32 V N 5.529 125.444 119.914 0.002 0.000 2.483 32 V HA 0.495 4.590 4.120 -0.040 0.000 0.297 32 V C -0.542 175.549 176.094 -0.005 0.000 1.027 32 V CA -0.943 61.358 62.300 0.002 0.000 0.855 32 V CB 1.597 33.416 31.823 -0.008 0.000 0.995 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 I N 3.506 124.073 120.570 -0.005 0.000 2.562 33 I HA 0.422 4.568 4.170 -0.040 0.000 0.301 33 I C 0.678 176.782 176.117 -0.022 0.000 1.003 33 I CA -0.664 60.626 61.300 -0.016 0.000 1.127 33 I CB 2.067 40.052 38.000 -0.024 0.000 1.304 33 I HN 0.863 nan 8.210 nan 0.000 0.446 34 E N 4.088 124.272 120.200 -0.026 0.000 2.418 34 E HA 0.007 4.333 4.350 -0.040 0.000 0.261 34 E C -0.224 176.354 176.600 -0.037 0.000 1.070 34 E CA -0.499 55.883 56.400 -0.029 0.000 0.931 34 E CB 0.807 30.491 29.700 -0.026 0.000 0.954 34 E HN 0.338 nan 8.360 nan 0.000 0.439 35 E N 1.998 122.174 120.200 -0.041 0.000 2.608 35 E HA -0.040 4.285 4.350 -0.040 0.000 0.259 35 E C -0.076 176.493 176.600 -0.051 0.000 0.951 35 E CA 0.776 57.145 56.400 -0.052 0.000 0.945 35 E CB 0.195 29.864 29.700 -0.051 0.000 0.916 35 E HN 0.579 nan 8.360 nan 0.000 0.477 36 M N 1.969 121.530 119.600 -0.064 0.000 2.895 36 M HA 0.396 4.852 4.480 -0.040 0.000 0.271 36 M C -1.276 174.976 176.300 -0.081 0.000 1.174 36 M CA -0.977 54.284 55.300 -0.066 0.000 0.816 36 M CB 1.372 33.929 32.600 -0.071 0.000 1.647 36 M HN -0.064 nan 8.290 nan 0.000 0.506 37 N N 1.853 120.513 118.700 -0.067 0.000 2.422 37 N HA 0.611 5.326 4.740 -0.040 0.000 0.264 37 N C -1.618 173.817 175.510 -0.126 0.000 1.063 37 N CA -0.071 52.945 53.050 -0.058 0.000 0.959 37 N CB 1.428 39.906 38.487 -0.016 0.000 1.087 37 N HN 0.563 nan 8.380 nan 0.000 0.483 38 L N 3.979 125.069 121.223 -0.222 0.000 2.362 38 L HA 0.474 4.790 4.340 -0.040 0.000 0.275 38 L C -1.936 174.832 176.870 -0.169 0.000 0.998 38 L CA -1.764 52.854 54.840 -0.369 0.000 0.820 38 L CB 2.501 44.004 42.059 -0.927 0.000 1.270 38 L HN 0.285 nan 8.230 nan 0.000 0.415 39 P HA 0.338 nan 4.420 nan 0.000 0.272 39 P C -0.069 177.318 177.300 0.144 0.000 1.230 39 P CA 0.265 63.397 63.100 0.054 0.000 0.788 39 P CB 1.149 32.864 31.700 0.026 0.000 0.949 40 G N -1.225 107.695 108.800 0.200 0.000 2.612 40 G HA2 0.329 4.265 3.960 -0.040 0.000 0.686 40 G HA3 0.329 4.265 3.960 -0.040 0.000 0.686 40 G C -0.436 174.657 174.900 0.321 0.000 1.274 40 G CA -0.282 44.959 45.100 0.234 0.000 0.849 40 G HN 0.679 nan 8.290 nan 0.000 0.595 41 K N 0.253 120.759 120.400 0.176 0.000 2.120 41 K HA 0.778 5.074 4.320 -0.040 0.000 0.245 41 K C 0.511 177.132 176.600 0.035 0.000 1.024 41 K CA 0.778 57.089 56.287 0.039 0.000 0.906 41 K CB 0.628 33.089 32.500 -0.065 0.000 1.051 41 K HN 2.006 nan 8.250 nan 0.000 0.491 42 W N -2.642 118.514 121.300 -0.240 0.000 3.118 42 W HA 0.702 5.330 4.660 -0.054 0.000 0.328 42 W C -0.606 175.757 176.519 -0.260 0.000 1.239 42 W CA -0.712 56.346 57.345 -0.479 0.000 1.176 42 W CB 0.444 29.272 29.460 -1.053 0.000 1.433 42 W HN 0.879 nan 8.180 nan 0.000 0.562 43 K N 1.639 122.092 120.400 0.090 0.000 2.316 43 K HA 0.746 5.042 4.320 -0.040 0.000 0.251 43 K C -3.119 173.641 176.600 0.267 0.000 0.934 43 K CA -1.663 54.643 56.287 0.030 0.000 0.802 43 K CB 1.228 33.720 32.500 -0.013 0.000 1.171 43 K HN 0.287 nan 8.250 nan 0.000 0.426 44 P HA 0.480 nan 4.420 nan 0.000 0.271 44 P C -0.455 176.928 177.300 0.138 0.000 1.216 44 P CA -0.104 63.159 63.100 0.272 0.000 0.776 44 P CB 1.105 32.928 31.700 0.205 0.000 0.881 45 K N 1.435 121.904 120.400 0.115 0.000 2.555 45 K HA 0.773 5.069 4.320 -0.040 0.000 0.279 45 K C -1.256 175.398 176.600 0.089 0.000 0.986 45 K CA -0.627 55.712 56.287 0.086 0.000 0.880 45 K CB 1.321 33.867 32.500 0.078 0.000 1.474 45 K HN 0.469 nan 8.250 nan 0.000 0.433 46 M N 1.645 121.309 119.600 0.107 0.000 2.464 46 M HA 0.725 5.180 4.480 -0.040 0.000 0.308 46 M C -0.585 175.846 176.300 0.218 0.000 1.127 46 M CA -1.091 54.305 55.300 0.161 0.000 0.913 46 M CB 1.748 34.448 32.600 0.167 0.000 1.689 46 M HN 0.782 nan 8.290 nan 0.000 0.445 47 I N -1.050 119.637 120.570 0.195 0.000 2.828 47 I HA 1.027 5.173 4.170 -0.040 0.000 0.302 47 I C -0.477 175.532 176.117 -0.180 0.000 1.101 47 I CA -0.791 60.553 61.300 0.075 0.000 1.031 47 I CB 2.301 40.302 38.000 0.001 0.000 1.231 47 I HN 0.665 nan 8.210 nan 0.000 0.427 48 G N 1.593 110.032 108.800 -0.603 0.000 2.473 48 G HA2 0.794 4.730 3.960 -0.040 0.000 0.321 48 G HA3 0.794 4.730 3.960 -0.040 0.000 0.321 48 G C -0.742 173.832 174.900 -0.544 0.000 1.200 48 G CA -0.537 43.874 45.100 -1.149 0.000 0.963 48 G HN 1.102 nan 8.290 nan 0.000 0.483 49 G N -0.712 107.835 108.800 -0.421 0.000 3.058 49 G HA2 0.424 4.360 3.960 -0.040 0.000 0.282 49 G HA3 0.424 4.360 3.960 -0.040 0.000 0.282 49 G C 0.713 175.513 174.900 -0.168 0.000 1.248 49 G CA -0.464 44.501 45.100 -0.225 0.000 0.822 49 G HN 0.397 nan 8.290 nan 0.000 0.579 50 I N 1.165 121.674 120.570 -0.103 0.000 2.163 50 I HA -0.089 4.057 4.170 -0.040 0.000 0.243 50 I C 2.584 178.670 176.117 -0.052 0.000 1.085 50 I CA 2.217 63.477 61.300 -0.067 0.000 1.347 50 I CB -0.940 37.031 38.000 -0.048 0.000 1.044 50 I HN 0.526 nan 8.210 nan 0.000 0.408 51 G N -0.433 108.337 108.800 -0.050 0.000 3.314 51 G HA2 0.445 4.381 3.960 -0.040 0.000 0.238 51 G HA3 0.445 4.381 3.960 -0.040 0.000 0.238 51 G C 0.711 175.606 174.900 -0.007 0.000 1.184 51 G CA 0.561 45.647 45.100 -0.023 0.000 0.806 51 G HN 0.709 nan 8.290 nan 0.000 0.536 52 G N -0.655 108.124 108.800 -0.035 0.000 2.352 52 G HA2 0.063 3.999 3.960 -0.040 0.000 0.324 52 G HA3 0.063 3.999 3.960 -0.040 0.000 0.324 52 G C -0.881 173.977 174.900 -0.069 0.000 1.249 52 G CA -1.083 44.042 45.100 0.043 0.000 1.053 52 G HN 0.190 nan 8.290 nan 0.000 0.492 53 F N 0.753 120.703 119.950 0.001 0.000 2.432 53 F HA 0.833 5.365 4.527 0.010 0.000 0.329 53 F C 1.131 176.931 175.800 0.001 0.000 1.076 53 F CA -0.275 57.726 58.000 0.001 0.000 1.018 53 F CB 1.692 40.694 39.000 0.003 0.000 1.201 53 F HN 0.659 nan 8.300 nan 0.000 0.489 54 I N -1.399 119.266 120.570 0.158 0.000 3.042 54 I HA 0.611 4.757 4.170 -0.040 0.000 0.310 54 I C -1.473 174.703 176.117 0.098 0.000 1.117 54 I CA -1.280 60.076 61.300 0.093 0.000 1.003 54 I CB 2.476 40.495 38.000 0.032 0.000 1.228 54 I HN 0.381 nan 8.210 nan 0.000 0.443 55 K N 2.942 123.380 120.400 0.063 0.000 2.183 55 K HA 0.672 4.968 4.320 -0.040 0.000 0.274 55 K C -0.642 175.970 176.600 0.019 0.000 1.009 55 K CA -0.706 55.613 56.287 0.054 0.000 0.888 55 K CB 2.136 34.664 32.500 0.046 0.000 1.078 55 K HN 0.580 nan 8.250 nan 0.000 0.459 56 V N -0.541 119.385 119.914 0.019 0.000 3.141 56 V HA 0.578 4.673 4.120 -0.040 0.000 0.312 56 V C -0.769 175.293 176.094 -0.053 0.000 1.157 56 V CA -1.370 60.916 62.300 -0.022 0.000 1.041 56 V CB 1.900 33.726 31.823 0.004 0.000 1.071 56 V HN 0.664 nan 8.190 nan 0.000 0.441 57 R N 1.404 121.815 120.500 -0.149 0.000 2.294 57 R HA 0.464 4.779 4.340 -0.040 0.000 0.319 57 R C -0.719 175.526 176.300 -0.092 0.000 0.984 57 R CA -0.419 55.524 56.100 -0.262 0.000 0.861 57 R CB 1.826 31.627 30.300 -0.832 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.286 123.092 119.800 0.011 0.000 2.296 58 Q HA 0.198 4.514 4.340 -0.040 0.000 0.257 58 Q C -1.417 174.551 176.000 -0.052 0.000 0.942 58 Q CA -0.384 55.435 55.803 0.027 0.000 0.939 58 Q CB 0.732 29.507 28.738 0.062 0.000 1.198 58 Q HN 0.493 nan 8.270 nan 0.000 0.429 59 Y N 2.506 122.876 120.300 0.116 0.000 2.335 59 Y HA 0.292 4.820 4.550 -0.037 0.000 0.338 59 Y C -0.196 175.749 175.900 0.076 0.000 0.977 59 Y CA -0.712 57.457 58.100 0.114 0.000 1.114 59 Y CB 1.490 39.999 38.460 0.083 0.000 1.182 59 Y HN 0.579 nan 8.280 nan 0.000 0.463 60 D N 2.217 122.742 120.400 0.208 0.000 2.229 60 D HA 0.137 4.753 4.640 -0.040 0.000 0.249 60 D C -0.210 176.160 176.300 0.117 0.000 1.027 60 D CA -0.401 53.677 54.000 0.130 0.000 0.923 60 D CB 1.476 42.328 40.800 0.086 0.000 1.174 60 D HN 0.597 nan 8.370 nan 0.000 0.443 61 Q N 0.181 120.030 119.800 0.081 0.000 2.435 61 Q HA -0.178 4.138 4.340 -0.040 0.000 0.312 61 Q C -0.758 175.277 176.000 0.059 0.000 1.333 61 Q CA 0.280 56.120 55.803 0.061 0.000 0.883 61 Q CB -0.545 28.225 28.738 0.053 0.000 1.170 61 Q HN 0.354 nan 8.270 nan 0.000 0.443 62 I N 1.263 121.869 120.570 0.059 0.000 2.365 62 I HA 0.305 4.451 4.170 -0.040 0.000 0.291 62 I C -1.978 174.151 176.117 0.020 0.000 1.004 62 I CA -2.272 59.049 61.300 0.035 0.000 1.311 62 I CB 0.781 38.795 38.000 0.023 0.000 1.401 62 I HN 0.003 nan 8.210 nan 0.000 0.491 63 P HA 0.291 nan 4.420 nan 0.000 0.281 63 P C -0.843 176.459 177.300 0.002 0.000 1.252 63 P CA -0.153 62.952 63.100 0.009 0.000 0.778 63 P CB 1.010 32.714 31.700 0.006 0.000 0.895 64 V N 2.719 122.638 119.914 0.009 0.000 2.760 64 V HA 0.349 4.445 4.120 -0.040 0.000 0.309 64 V C -0.222 175.882 176.094 0.017 0.000 1.077 64 V CA -0.649 61.655 62.300 0.006 0.000 0.910 64 V CB 2.164 33.991 31.823 0.007 0.000 1.008 64 V HN 0.470 nan 8.190 nan 0.000 0.424 65 E N 3.931 124.141 120.200 0.016 0.000 2.133 65 E HA 0.704 5.029 4.350 -0.040 0.000 0.274 65 E C -1.257 175.366 176.600 0.038 0.000 0.930 65 E CA -0.405 56.012 56.400 0.028 0.000 0.770 65 E CB 1.369 31.078 29.700 0.015 0.000 1.104 65 E HN 0.622 nan 8.360 nan 0.000 0.403 69 H N 1.131 120.202 119.070 0.001 0.000 2.489 69 H HA 0.623 5.155 4.556 -0.040 0.000 0.322 69 H C -0.065 175.264 175.328 0.001 0.000 1.091 69 H CA -0.202 55.847 56.048 0.002 0.000 1.291 69 H CB 1.558 31.321 29.762 0.003 0.000 1.436 69 H HN -0.156 nan 8.280 nan 0.000 0.480 70 K N 1.841 122.285 120.400 0.073 0.000 2.143 70 K HA 0.745 5.041 4.320 -0.040 0.000 0.272 70 K C -0.726 175.906 176.600 0.054 0.000 1.001 70 K CA -0.508 55.807 56.287 0.047 0.000 0.915 70 K CB 1.380 33.889 32.500 0.016 0.000 1.047 70 K HN 0.792 nan 8.250 nan 0.000 0.458 71 A N 3.832 126.676 122.820 0.040 0.000 2.539 71 A HA 0.764 5.060 4.320 -0.040 0.000 0.296 71 A C -1.167 176.433 177.584 0.026 0.000 1.073 71 A CA -0.752 51.305 52.037 0.034 0.000 0.700 71 A CB 1.092 20.112 19.000 0.033 0.000 1.296 71 A HN 0.621 nan 8.150 nan 0.000 0.405 72 I N 1.216 121.802 120.570 0.026 0.000 2.500 72 I HA 0.632 4.777 4.170 -0.040 0.000 0.286 72 I C 0.379 176.514 176.117 0.030 0.000 1.063 72 I CA -0.126 61.190 61.300 0.026 0.000 1.062 72 I CB 2.057 40.071 38.000 0.024 0.000 1.223 72 I HN 0.997 nan 8.210 nan 0.000 0.435 73 G N 3.203 112.024 108.800 0.034 0.000 2.570 73 G HA2 0.367 4.303 3.960 -0.040 0.000 0.310 73 G HA3 0.367 4.303 3.960 -0.040 0.000 0.310 73 G C -1.217 173.716 174.900 0.054 0.000 1.266 73 G CA -0.439 44.685 45.100 0.040 0.000 0.825 73 G HN 0.271 nan 8.290 nan 0.000 0.483 74 T N 0.426 115.014 114.554 0.056 0.000 2.851 74 T HA 0.490 4.816 4.350 -0.040 0.000 0.298 74 T C -0.253 174.492 174.700 0.076 0.000 0.977 74 T CA 0.126 62.272 62.100 0.076 0.000 1.126 74 T CB 1.188 70.096 68.868 0.066 0.000 0.916 74 T HN 0.505 nan 8.240 nan 0.000 0.529 75 V N 5.254 125.235 119.914 0.112 0.000 2.531 75 V HA 0.420 4.516 4.120 -0.040 0.000 0.301 75 V C -0.240 175.943 176.094 0.149 0.000 1.034 75 V CA -0.884 61.475 62.300 0.099 0.000 0.865 75 V CB 1.662 33.524 31.823 0.066 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 5.138 126.419 121.223 0.096 0.000 2.289 76 L HA 0.680 4.996 4.340 -0.040 0.000 0.285 76 L C -0.588 176.325 176.870 0.071 0.000 1.049 76 L CA -0.772 54.122 54.840 0.090 0.000 0.804 76 L CB 1.773 43.861 42.059 0.049 0.000 1.195 76 L HN 0.322 nan 8.230 nan 0.000 0.428 77 V N 2.139 122.098 119.914 0.074 0.000 2.448 77 V HA 0.927 5.023 4.120 -0.040 0.000 0.295 77 V C 0.372 176.443 176.094 -0.038 0.000 1.025 77 V CA -0.195 62.119 62.300 0.024 0.000 0.859 77 V CB 1.379 33.243 31.823 0.067 0.000 0.988 77 V HN 1.011 nan 8.190 nan 0.000 0.431 78 G N 5.104 113.881 108.800 -0.038 0.000 2.428 78 G HA2 0.454 4.390 3.960 -0.040 0.000 0.304 78 G HA3 0.454 4.390 3.960 -0.040 0.000 0.304 78 G C -3.232 171.648 174.900 -0.034 0.000 1.303 78 G CA -0.617 44.454 45.100 -0.047 0.000 0.825 78 G HN 0.402 nan 8.290 nan 0.000 0.484 79 P HA 0.216 nan 4.420 nan 0.000 0.249 79 P C -0.113 177.175 177.300 -0.019 0.000 1.737 79 P CA 0.476 63.563 63.100 -0.022 0.000 1.128 79 P CB 0.237 31.927 31.700 -0.016 0.000 1.942 80 T N 2.395 116.936 114.554 -0.021 0.000 2.925 80 T HA 0.437 4.763 4.350 -0.040 0.000 0.285 80 T C -1.600 173.088 174.700 -0.019 0.000 1.021 80 T CA -2.288 59.799 62.100 -0.021 0.000 1.042 80 T CB 1.040 69.894 68.868 -0.022 0.000 1.037 80 T HN -0.060 nan 8.240 nan 0.000 0.481 81 P HA 0.124 nan 4.420 nan 0.000 0.220 81 P C -0.135 177.155 177.300 -0.016 0.000 1.148 81 P CA 0.406 63.496 63.100 -0.017 0.000 0.803 81 P CB 0.227 31.917 31.700 -0.018 0.000 0.782 82 V N -1.458 118.445 119.914 -0.018 0.000 3.204 82 V HA 0.330 4.426 4.120 -0.040 0.000 0.298 82 V C -1.659 174.424 176.094 -0.017 0.000 1.328 82 V CA -1.144 61.146 62.300 -0.016 0.000 1.035 82 V CB 2.189 34.003 31.823 -0.016 0.000 1.095 82 V HN -0.263 nan 8.190 nan 0.000 0.442 83 N N 3.950 122.641 118.700 -0.016 0.000 2.475 83 N HA 0.451 5.167 4.740 -0.040 0.000 0.267 83 N C -0.745 174.757 175.510 -0.014 0.000 1.169 83 N CA 0.357 53.398 53.050 -0.015 0.000 0.947 83 N CB 0.898 39.376 38.487 -0.015 0.000 1.061 83 N HN 0.599 nan 8.380 nan 0.000 0.466 84 I N 3.156 123.718 120.570 -0.014 0.000 2.436 84 I HA 0.282 4.428 4.170 -0.040 0.000 0.289 84 I C -0.247 175.864 176.117 -0.010 0.000 1.010 84 I CA -0.725 60.566 61.300 -0.014 0.000 1.098 84 I CB 1.709 39.699 38.000 -0.018 0.000 1.266 84 I HN 0.164 nan 8.210 nan 0.000 0.434 85 I N 5.595 126.159 120.570 -0.010 0.000 2.297 85 I HA 0.343 4.489 4.170 -0.040 0.000 0.291 85 I C 0.872 176.984 176.117 -0.009 0.000 1.033 85 I CA 0.080 61.376 61.300 -0.007 0.000 1.253 85 I CB 0.591 38.587 38.000 -0.007 0.000 1.396 85 I HN 0.610 nan 8.210 nan 0.000 0.476 86 G N 5.748 114.545 108.800 -0.005 0.000 2.537 86 G HA2 0.360 4.295 3.960 -0.040 0.000 0.297 86 G HA3 0.360 4.295 3.960 -0.040 0.000 0.297 86 G C 0.911 175.809 174.900 -0.004 0.000 1.310 86 G CA -0.531 44.565 45.100 -0.007 0.000 1.027 86 G HN 0.576 nan 8.290 nan 0.000 0.505 87 R N 0.123 120.621 120.500 -0.004 0.000 2.159 87 R HA -0.150 4.165 4.340 -0.040 0.000 0.237 87 R C 2.405 178.706 176.300 0.002 0.000 1.131 87 R CA 1.504 57.602 56.100 -0.002 0.000 0.982 87 R CB -0.170 30.128 30.300 -0.002 0.000 0.868 87 R HN 0.712 nan 8.270 nan 0.000 0.453 88 N N 1.224 119.928 118.700 0.006 0.000 2.149 88 N HA -0.196 4.520 4.740 -0.040 0.000 0.188 88 N C 1.579 177.096 175.510 0.012 0.000 1.019 88 N CA 1.497 54.554 53.050 0.012 0.000 0.857 88 N CB -0.310 38.187 38.487 0.017 0.000 0.997 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.120 121.108 121.223 0.010 0.000 2.357 89 L HA 0.203 4.519 4.340 -0.040 0.000 0.211 89 L C 2.496 179.368 176.870 0.004 0.000 1.075 89 L CA 0.021 54.867 54.840 0.011 0.000 0.830 89 L CB -0.185 41.882 42.059 0.012 0.000 0.996 89 L HN -0.002 nan 8.230 nan 0.000 0.467 90 L N 0.198 121.419 121.223 -0.003 0.000 2.079 90 L HA -0.202 4.114 4.340 -0.040 0.000 0.210 90 L C 2.798 179.661 176.870 -0.012 0.000 1.081 90 L CA 2.009 56.841 54.840 -0.013 0.000 0.752 90 L CB -1.013 41.037 42.059 -0.015 0.000 0.896 90 L HN 0.459 nan 8.230 nan 0.000 0.433 91 T N -3.671 110.881 114.554 -0.004 0.000 2.915 91 T HA -0.198 4.127 4.350 -0.040 0.000 0.269 91 T C 1.724 176.426 174.700 0.004 0.000 1.071 91 T CA 0.857 62.956 62.100 -0.001 0.000 1.132 91 T CB -0.213 68.656 68.868 0.003 0.000 0.878 91 T HN 0.395 nan 8.240 nan 0.000 0.479 92 Q N 0.898 120.704 119.800 0.009 0.000 2.230 92 Q HA 0.129 4.444 4.340 -0.040 0.000 0.202 92 Q C 2.245 178.260 176.000 0.026 0.000 0.963 92 Q CA 1.201 57.015 55.803 0.018 0.000 0.866 92 Q CB -0.374 28.378 28.738 0.023 0.000 0.931 92 Q HN 0.844 nan 8.270 nan 0.000 0.452 93 I N -3.517 117.061 120.570 0.013 0.000 3.875 93 I HA 0.363 4.509 4.170 -0.040 0.000 0.329 93 I C 0.749 176.850 176.117 -0.027 0.000 1.295 93 I CA 0.077 61.383 61.300 0.009 0.000 1.129 93 I CB -0.292 37.687 38.000 -0.035 0.000 1.008 93 I HN 0.054 nan 8.210 nan 0.000 0.413 97 L N 1.953 123.185 121.223 0.016 0.000 2.295 97 L HA 0.619 4.935 4.340 -0.040 0.000 0.285 97 L C -0.185 176.719 176.870 0.056 0.000 1.035 97 L CA -0.864 54.009 54.840 0.055 0.000 0.806 97 L CB 1.144 43.257 42.059 0.091 0.000 1.214 97 L HN 0.658 nan 8.230 nan 0.000 0.426 98 N N 4.122 122.874 118.700 0.088 0.000 2.225 98 N HA 0.694 5.410 4.740 -0.040 0.000 0.298 98 N C -1.166 174.450 175.510 0.176 0.000 1.076 98 N CA -0.285 52.788 53.050 0.037 0.000 0.792 98 N CB 2.985 41.476 38.487 0.006 0.000 1.498 98 N HN 0.442 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.502 4.527 -0.041 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574