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 3ixo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTVKIGGQLR EALLDTGADD TVLEEINLPG KWKPKMIGGI DATA SEQUENCE GGFIKVKQYD QILIEICGKK AIGTVLVGPT SVNIIGRNML TQIGCTLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 2.698 122.513 119.800 0.025 0.000 2.322 2 Q HA 0.565 4.905 4.340 0.000 0.000 0.256 2 Q C -0.968 175.054 176.000 0.038 0.000 0.960 2 Q CA -0.389 55.432 55.803 0.031 0.000 0.934 2 Q CB 0.570 29.329 28.738 0.035 0.000 1.200 2 Q HN 0.422 nan 8.270 nan 0.000 0.435 3 I N 3.405 123.996 120.570 0.035 0.000 2.354 3 I HA 0.251 4.421 4.170 0.000 0.000 0.292 3 I C 0.364 176.506 176.117 0.042 0.000 0.989 3 I CA -0.674 60.649 61.300 0.038 0.000 1.188 3 I CB 1.856 39.869 38.000 0.022 0.000 1.342 3 I HN 0.582 nan 8.210 nan 0.000 0.457 4 T N 5.683 120.284 114.554 0.077 0.000 2.918 4 T HA 0.473 4.823 4.350 0.000 0.000 0.283 4 T C 0.629 175.330 174.700 0.002 0.000 1.001 4 T CA -0.334 61.818 62.100 0.086 0.000 1.041 4 T CB 0.748 69.794 68.868 0.296 0.000 1.028 4 T HN 0.484 nan 8.240 nan 0.000 0.511 5 L N 2.675 123.781 121.223 -0.196 0.000 2.741 5 L HA 0.268 4.608 4.340 0.000 0.000 0.237 5 L C 0.954 177.656 176.870 -0.279 0.000 1.178 5 L CA -0.310 54.391 54.840 -0.230 0.000 0.973 5 L CB -0.057 41.842 42.059 -0.266 0.000 1.255 5 L HN 0.767 nan 8.230 nan 0.000 0.498 6 W N 0.250 121.548 121.300 -0.004 0.000 2.421 6 W HA -0.045 4.615 4.660 0.000 0.000 0.270 6 W C 1.189 177.704 176.519 -0.006 0.000 1.233 6 W CA 0.305 57.648 57.345 -0.004 0.000 1.226 6 W CB 0.004 29.463 29.460 -0.002 0.000 1.121 6 W HN 0.167 nan 8.180 nan 0.000 0.579 7 Q N -0.148 119.742 119.800 0.151 0.000 2.433 7 Q HA 0.363 4.704 4.340 0.000 0.000 0.279 7 Q C -0.213 175.806 176.000 0.030 0.000 1.105 7 Q CA -1.214 54.642 55.803 0.087 0.000 0.815 7 Q CB 1.872 30.665 28.738 0.092 0.000 1.403 7 Q HN -0.082 nan 8.270 nan 0.000 0.435 8 R N 2.192 122.702 120.500 0.016 0.000 2.585 8 R HA 0.040 4.380 4.340 0.000 0.000 0.275 8 R C -1.865 174.435 176.300 0.000 0.000 1.018 8 R CA -0.739 55.359 56.100 -0.003 0.000 1.072 8 R CB -0.057 30.241 30.300 -0.003 0.000 0.953 8 R HN 0.258 nan 8.270 nan 0.000 0.419 9 P HA 0.041 nan 4.420 nan 0.000 0.244 9 P C -0.646 176.651 177.300 -0.004 0.000 1.769 9 P CA 0.262 63.359 63.100 -0.006 0.000 1.102 9 P CB 0.160 31.851 31.700 -0.016 0.000 1.937 10 L N 2.635 123.858 121.223 0.001 0.000 2.375 10 L HA 0.566 4.906 4.340 0.000 0.000 0.271 10 L C 0.566 177.436 176.870 0.001 0.000 1.107 10 L CA -0.637 54.203 54.840 -0.001 0.000 0.806 10 L CB 1.699 43.759 42.059 0.001 0.000 1.146 10 L HN 0.085 nan 8.230 nan 0.000 0.447 11 V N 1.179 121.092 119.914 -0.002 0.000 3.087 11 V HA 0.390 4.510 4.120 0.000 0.000 0.306 11 V C -0.450 175.642 176.094 -0.004 0.000 1.187 11 V CA -0.332 61.967 62.300 -0.002 0.000 0.999 11 V CB 2.837 34.659 31.823 -0.002 0.000 1.049 11 V HN 0.774 nan 8.190 nan 0.000 0.431 12 T N 4.978 119.530 114.554 -0.004 0.000 2.749 12 T HA 0.539 4.889 4.350 0.000 0.000 0.295 12 T C -0.368 174.328 174.700 -0.008 0.000 0.936 12 T CA 0.023 62.120 62.100 -0.006 0.000 1.060 12 T CB 0.857 69.722 68.868 -0.005 0.000 0.904 12 T HN 1.076 nan 8.240 nan 0.000 0.500 13 V N 1.537 121.445 119.914 -0.011 0.000 2.680 13 V HA 0.717 4.837 4.120 0.000 0.000 0.309 13 V C -0.523 175.561 176.094 -0.016 0.000 1.052 13 V CA -1.173 61.119 62.300 -0.013 0.000 0.908 13 V CB 1.928 33.742 31.823 -0.015 0.000 1.001 13 V HN 0.753 nan 8.190 nan 0.000 0.431 14 K N 5.449 125.840 120.400 -0.016 0.000 2.235 14 K HA 0.721 5.041 4.320 0.000 0.000 0.266 14 K C -1.187 175.398 176.600 -0.024 0.000 0.980 14 K CA -0.760 55.516 56.287 -0.019 0.000 0.849 14 K CB 1.441 33.932 32.500 -0.014 0.000 1.098 14 K HN 0.952 nan 8.250 nan 0.000 0.445 15 I N 0.716 121.267 120.570 -0.032 0.000 2.610 15 I HA 0.381 4.551 4.170 0.000 0.000 0.289 15 I C 0.219 176.304 176.117 -0.054 0.000 1.163 15 I CA -0.304 60.970 61.300 -0.043 0.000 1.044 15 I CB 0.755 38.723 38.000 -0.053 0.000 1.251 15 I HN 0.782 nan 8.210 nan 0.000 0.424 16 G N 4.035 112.803 108.800 -0.054 0.000 2.249 16 G HA2 0.014 3.974 3.960 0.000 0.000 0.273 16 G HA3 0.014 3.974 3.960 0.000 0.000 0.273 16 G C 1.174 176.048 174.900 -0.042 0.000 1.036 16 G CA 0.867 45.932 45.100 -0.058 0.000 0.824 16 G HN 2.496 nan 8.290 nan 0.000 0.504 17 G N -2.172 106.609 108.800 -0.031 0.000 2.205 17 G HA2 -0.228 3.732 3.960 0.000 0.000 0.261 17 G HA3 -0.228 3.732 3.960 0.000 0.000 0.261 17 G C 0.285 175.171 174.900 -0.024 0.000 0.980 17 G CA 1.288 46.374 45.100 -0.023 0.000 0.632 17 G HN 1.266 nan 8.290 nan 0.000 0.533 18 Q N -0.515 119.267 119.800 -0.031 0.000 2.297 18 Q HA 0.791 5.131 4.340 0.000 0.000 0.268 18 Q C -0.053 175.931 176.000 -0.027 0.000 1.045 18 Q CA -0.851 54.934 55.803 -0.029 0.000 0.861 18 Q CB 1.857 30.573 28.738 -0.036 0.000 1.344 18 Q HN 0.335 nan 8.270 nan 0.000 0.452 19 L N 1.296 122.505 121.223 -0.022 0.000 2.329 19 L HA 0.674 5.014 4.340 0.000 0.000 0.279 19 L C -0.135 176.723 176.870 -0.021 0.000 1.014 19 L CA -0.900 53.928 54.840 -0.019 0.000 0.814 19 L CB 0.935 42.985 42.059 -0.015 0.000 1.257 19 L HN 0.427 nan 8.230 nan 0.000 0.424 20 R N 1.389 121.877 120.500 -0.020 0.000 2.817 20 R HA 0.519 4.859 4.340 0.000 0.000 0.268 20 R C -1.197 175.093 176.300 -0.016 0.000 1.027 20 R CA -0.906 55.182 56.100 -0.020 0.000 0.928 20 R CB 2.350 32.634 30.300 -0.026 0.000 1.228 20 R HN 0.587 nan 8.270 nan 0.000 0.469 21 E N 0.294 120.485 120.200 -0.015 0.000 2.191 21 E HA 0.671 5.021 4.350 0.000 0.000 0.274 21 E C -1.104 175.488 176.600 -0.014 0.000 0.948 21 E CA -0.662 55.731 56.400 -0.012 0.000 0.802 21 E CB 2.251 31.945 29.700 -0.009 0.000 1.137 21 E HN 0.592 nan 8.360 nan 0.000 0.397 22 A N 2.749 125.562 122.820 -0.013 0.000 2.515 22 A HA 0.476 4.796 4.320 0.000 0.000 0.298 22 A C -1.543 176.033 177.584 -0.013 0.000 1.059 22 A CA -0.707 51.322 52.037 -0.014 0.000 0.698 22 A CB 1.092 20.083 19.000 -0.016 0.000 1.289 22 A HN 0.490 nan 8.150 nan 0.000 0.404 23 L N 2.325 123.539 121.223 -0.015 0.000 2.278 23 L HA 0.382 4.722 4.340 0.000 0.000 0.287 23 L C -0.298 176.562 176.870 -0.016 0.000 1.072 23 L CA -0.083 54.747 54.840 -0.015 0.000 0.819 23 L CB 0.339 42.387 42.059 -0.019 0.000 1.176 23 L HN 0.614 nan 8.230 nan 0.000 0.435 24 L N 4.994 126.209 121.223 -0.015 0.000 2.500 24 L HA 0.126 4.466 4.340 0.000 0.000 0.272 24 L C -0.103 176.754 176.870 -0.021 0.000 1.149 24 L CA 0.283 55.114 54.840 -0.015 0.000 0.897 24 L CB 0.067 42.119 42.059 -0.011 0.000 1.178 24 L HN 0.585 nan 8.230 nan 0.000 0.473 25 D N 2.239 122.626 120.400 -0.021 0.000 2.420 25 D HA 0.101 4.741 4.640 0.000 0.000 0.255 25 D C 1.163 177.447 176.300 -0.027 0.000 1.185 25 D CA -0.319 53.664 54.000 -0.027 0.000 0.904 25 D CB 1.462 42.245 40.800 -0.028 0.000 1.102 25 D HN 0.605 nan 8.370 nan 0.000 0.534 26 T N -0.294 114.242 114.554 -0.030 0.000 3.007 26 T HA -0.016 4.334 4.350 0.000 0.000 0.270 26 T C 1.657 176.338 174.700 -0.032 0.000 1.107 26 T CA 0.723 62.806 62.100 -0.028 0.000 1.118 26 T CB 0.055 68.904 68.868 -0.031 0.000 0.889 26 T HN 0.303 nan 8.240 nan 0.000 0.506 27 G N 0.575 109.352 108.800 -0.039 0.000 3.088 27 G HA2 0.517 4.477 3.960 0.000 0.000 0.212 27 G HA3 0.517 4.477 3.960 0.000 0.000 0.212 27 G C 0.307 175.183 174.900 -0.039 0.000 1.173 27 G CA -0.004 45.071 45.100 -0.041 0.000 0.779 27 G HN 0.827 nan 8.290 nan 0.000 0.540 28 A N 0.116 122.916 122.820 -0.033 0.000 2.318 28 A HA 0.560 4.880 4.320 0.000 0.000 0.317 28 A C 0.518 178.088 177.584 -0.022 0.000 1.159 28 A CA -0.563 51.456 52.037 -0.031 0.000 0.799 28 A CB 1.120 20.102 19.000 -0.030 0.000 1.194 28 A HN 0.049 nan 8.150 nan 0.000 0.479 29 D N 0.894 121.282 120.400 -0.021 0.000 2.194 29 D HA -0.028 4.612 4.640 0.000 0.000 0.204 29 D C -0.070 176.227 176.300 -0.006 0.000 0.964 29 D CA 1.290 55.283 54.000 -0.011 0.000 0.846 29 D CB 0.358 41.152 40.800 -0.010 0.000 0.962 29 D HN 0.662 nan 8.370 nan 0.000 0.490 30 D N -0.039 120.357 120.400 -0.008 0.000 2.467 30 D HA 0.263 4.903 4.640 0.000 0.000 0.245 30 D C -0.256 176.042 176.300 -0.003 0.000 1.038 30 D CA -0.331 53.669 54.000 -0.000 0.000 1.038 30 D CB 1.484 42.286 40.800 0.004 0.000 1.278 30 D HN -0.281 nan 8.370 nan 0.000 0.564 31 T N 0.519 115.075 114.554 0.003 0.000 2.771 31 T HA 0.446 4.796 4.350 0.000 0.000 0.281 31 T C -0.317 174.383 174.700 0.000 0.000 0.982 31 T CA -0.513 61.586 62.100 -0.001 0.000 0.978 31 T CB 1.033 69.903 68.868 0.003 0.000 0.930 31 T HN 0.066 nan 8.240 nan 0.000 0.447 32 V N 5.581 125.490 119.914 -0.009 0.000 2.482 32 V HA 0.459 4.579 4.120 0.000 0.000 0.295 32 V C -0.384 175.698 176.094 -0.019 0.000 1.026 32 V CA -0.844 61.449 62.300 -0.011 0.000 0.856 32 V CB 1.373 33.187 31.823 -0.015 0.000 1.001 32 V HN 0.735 nan 8.190 nan 0.000 0.424 33 L N 4.021 125.230 121.223 -0.024 0.000 2.331 33 L HA 0.615 4.955 4.340 0.000 0.000 0.275 33 L C 0.766 177.613 176.870 -0.038 0.000 1.022 33 L CA -0.655 54.164 54.840 -0.034 0.000 0.812 33 L CB 1.807 43.838 42.059 -0.048 0.000 1.257 33 L HN 0.825 nan 8.230 nan 0.000 0.435 34 E N 0.595 120.773 120.200 -0.037 0.000 2.855 34 E HA 0.057 4.407 4.350 0.000 0.000 0.259 34 E C -0.334 176.239 176.600 -0.045 0.000 1.390 34 E CA -0.782 55.597 56.400 -0.036 0.000 1.069 34 E CB 0.354 30.036 29.700 -0.029 0.000 1.172 34 E HN 0.371 nan 8.360 nan 0.000 0.668 35 E N 0.483 120.658 120.200 -0.041 0.000 2.729 35 E HA 0.045 4.395 4.350 0.000 0.000 0.246 35 E C -0.974 175.594 176.600 -0.054 0.000 0.984 35 E CA 0.688 57.059 56.400 -0.047 0.000 0.951 35 E CB -0.236 29.443 29.700 -0.036 0.000 0.914 35 E HN 0.507 nan 8.360 nan 0.000 0.509 36 I N 3.893 124.420 120.570 -0.072 0.000 2.743 36 I HA 0.223 4.393 4.170 0.000 0.000 0.292 36 I C -1.039 175.013 176.117 -0.109 0.000 1.343 36 I CA -0.720 60.530 61.300 -0.084 0.000 1.038 36 I CB 1.609 39.551 38.000 -0.096 0.000 1.311 36 I HN 0.472 nan 8.210 nan 0.000 0.426 37 N N 6.784 125.428 118.700 -0.092 0.000 2.420 37 N HA 0.325 5.065 4.740 0.000 0.000 0.262 37 N C -1.571 173.853 175.510 -0.144 0.000 1.144 37 N CA -0.400 52.596 53.050 -0.089 0.000 0.952 37 N CB 0.748 39.205 38.487 -0.050 0.000 1.081 37 N HN 0.385 nan 8.380 nan 0.000 0.480 38 L N 6.801 127.891 121.223 -0.221 0.000 2.381 38 L HA 0.578 4.918 4.340 0.000 0.000 0.274 38 L C -2.225 174.522 176.870 -0.205 0.000 0.988 38 L CA -2.093 52.531 54.840 -0.360 0.000 0.824 38 L CB 1.438 42.990 42.059 -0.845 0.000 1.263 38 L HN 0.502 nan 8.230 nan 0.000 0.410 39 P HA 0.445 nan 4.420 nan 0.000 0.269 39 P C 0.117 177.528 177.300 0.186 0.000 1.215 39 P CA 0.547 63.679 63.100 0.052 0.000 0.780 39 P CB 0.858 32.574 31.700 0.027 0.000 0.898 40 G N 1.302 110.245 108.800 0.238 0.000 2.548 40 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 40 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 40 G C -0.779 174.360 174.900 0.399 0.000 1.308 40 G CA -0.067 45.208 45.100 0.291 0.000 0.924 40 G HN 0.903 nan 8.290 nan 0.000 0.540 41 K N -0.934 119.628 120.400 0.270 0.000 2.393 41 K HA 0.909 5.229 4.320 0.000 0.000 0.241 41 K C 0.080 176.705 176.600 0.040 0.000 1.055 41 K CA -0.493 55.834 56.287 0.068 0.000 0.951 41 K CB 1.919 34.340 32.500 -0.132 0.000 1.285 41 K HN 1.402 nan 8.250 nan 0.000 0.500 42 W N -1.775 119.340 121.300 -0.307 0.000 2.799 42 W HA 0.419 5.079 4.660 -0.000 0.000 0.416 42 W C -1.783 174.597 176.519 -0.232 0.000 1.108 42 W CA -0.887 56.201 57.345 -0.427 0.000 1.169 42 W CB 0.397 29.313 29.460 -0.906 0.000 1.471 42 W HN 0.436 nan 8.180 nan 0.000 0.586 43 K N 1.027 121.464 120.400 0.062 0.000 2.463 43 K HA 0.447 4.767 4.320 0.000 0.000 0.255 43 K C -2.682 174.035 176.600 0.194 0.000 0.942 43 K CA -1.670 54.619 56.287 0.003 0.000 0.814 43 K CB 2.583 35.081 32.500 -0.003 0.000 1.122 43 K HN -0.233 nan 8.250 nan 0.000 0.425 44 P HA -0.013 nan 4.420 nan 0.000 0.268 44 P C -1.022 176.367 177.300 0.148 0.000 1.208 44 P CA 0.077 63.345 63.100 0.279 0.000 0.777 44 P CB 0.526 32.351 31.700 0.209 0.000 0.875 45 K N 1.858 122.336 120.400 0.131 0.000 2.578 45 K HA 0.490 4.810 4.320 0.000 0.000 0.269 45 K C -1.657 175.000 176.600 0.096 0.000 0.941 45 K CA -0.590 55.754 56.287 0.096 0.000 0.847 45 K CB 1.255 33.807 32.500 0.086 0.000 1.397 45 K HN 0.332 nan 8.250 nan 0.000 0.422 46 M N 5.360 125.025 119.600 0.109 0.000 2.253 46 M HA 0.468 4.948 4.480 0.000 0.000 0.314 46 M C -0.332 176.089 176.300 0.202 0.000 1.019 46 M CA -0.921 54.471 55.300 0.153 0.000 0.932 46 M CB 1.494 34.191 32.600 0.161 0.000 1.606 46 M HN 0.519 nan 8.290 nan 0.000 0.430 47 I N -0.760 119.902 120.570 0.153 0.000 2.797 47 I HA 1.046 5.216 4.170 0.000 0.000 0.307 47 I C -0.158 175.869 176.117 -0.149 0.000 1.033 47 I CA -0.829 60.500 61.300 0.049 0.000 1.071 47 I CB 2.060 40.056 38.000 -0.007 0.000 1.255 47 I HN 0.652 nan 8.210 nan 0.000 0.445 48 G N 1.096 109.608 108.800 -0.481 0.000 2.511 48 G HA2 0.799 4.759 3.960 0.000 0.000 0.318 48 G HA3 0.799 4.759 3.960 0.000 0.000 0.318 48 G C -0.681 173.941 174.900 -0.463 0.000 1.210 48 G CA -0.492 44.035 45.100 -0.955 0.000 0.969 48 G HN 1.140 nan 8.290 nan 0.000 0.484 49 G N -1.140 107.425 108.800 -0.392 0.000 2.677 49 G HA2 0.459 4.419 3.960 0.000 0.000 0.283 49 G HA3 0.459 4.419 3.960 0.000 0.000 0.283 49 G C -1.279 173.522 174.900 -0.166 0.000 1.221 49 G CA -0.783 44.190 45.100 -0.211 0.000 0.851 49 G HN 0.692 nan 8.290 nan 0.000 0.504 50 I N 1.320 121.830 120.570 -0.100 0.000 2.371 50 I HA 0.437 4.607 4.170 0.000 0.000 0.290 50 I C 1.295 177.385 176.117 -0.045 0.000 1.028 50 I CA 1.564 62.825 61.300 -0.065 0.000 1.345 50 I CB 1.226 39.197 38.000 -0.047 0.000 1.407 50 I HN 1.274 nan 8.210 nan 0.000 0.501 51 G N 3.754 112.541 108.800 -0.023 0.000 2.213 51 G HA2 -0.017 3.943 3.960 0.000 0.000 0.226 51 G HA3 -0.017 3.943 3.960 0.000 0.000 0.226 51 G C 0.388 175.308 174.900 0.034 0.000 0.992 51 G CA -0.257 44.845 45.100 0.003 0.000 0.632 51 G HN 1.475 nan 8.290 nan 0.000 0.511 52 G N -1.396 107.422 108.800 0.031 0.000 2.331 52 G HA2 0.461 4.421 3.960 0.000 0.000 0.402 52 G HA3 0.461 4.421 3.960 0.000 0.000 0.402 52 G C -0.734 174.226 174.900 0.100 0.000 1.275 52 G CA -0.189 45.007 45.100 0.160 0.000 1.003 52 G HN 1.009 nan 8.290 nan 0.000 0.500 53 F N 0.410 120.360 119.950 0.001 0.000 2.440 53 F HA 0.819 5.346 4.527 0.000 0.000 0.328 53 F C 1.082 176.883 175.800 0.002 0.000 1.070 53 F CA -0.760 57.241 58.000 0.002 0.000 1.011 53 F CB 1.653 40.655 39.000 0.004 0.000 1.226 53 F HN 0.629 nan 8.300 nan 0.000 0.491 54 I N -1.069 119.599 120.570 0.164 0.000 2.689 54 I HA 0.580 4.750 4.170 0.000 0.000 0.299 54 I C -1.155 175.018 176.117 0.095 0.000 1.059 54 I CA -1.068 60.288 61.300 0.095 0.000 1.055 54 I CB 2.236 40.258 38.000 0.037 0.000 1.243 54 I HN 0.380 nan 8.210 nan 0.000 0.425 55 K N 4.507 124.949 120.400 0.069 0.000 2.205 55 K HA 0.651 4.971 4.320 0.000 0.000 0.279 55 K C -0.571 176.046 176.600 0.030 0.000 1.027 55 K CA -0.620 55.703 56.287 0.061 0.000 0.932 55 K CB 1.987 34.520 32.500 0.055 0.000 1.032 55 K HN 0.623 nan 8.250 nan 0.000 0.466 56 V N -0.979 118.952 119.914 0.028 0.000 3.181 56 V HA 0.508 4.628 4.120 0.000 0.000 0.308 56 V C -1.170 174.897 176.094 -0.044 0.000 1.214 56 V CA -1.276 61.014 62.300 -0.017 0.000 1.053 56 V CB 1.879 33.704 31.823 0.002 0.000 1.069 56 V HN 0.603 nan 8.190 nan 0.000 0.441 57 K N 1.569 121.872 120.400 -0.162 0.000 2.183 57 K HA 0.462 4.782 4.320 0.000 0.000 0.274 57 K C -0.835 175.719 176.600 -0.076 0.000 1.009 57 K CA -0.385 55.701 56.287 -0.334 0.000 0.888 57 K CB 1.876 33.788 32.500 -0.979 0.000 1.078 57 K HN 0.818 nan 8.250 nan 0.000 0.459 58 Q N 3.753 123.574 119.800 0.036 0.000 2.431 58 Q HA 0.183 4.523 4.340 0.000 0.000 0.249 58 Q C -1.497 174.535 176.000 0.053 0.000 1.025 58 Q CA -0.578 55.275 55.803 0.083 0.000 0.835 58 Q CB 0.513 29.309 28.738 0.097 0.000 1.207 58 Q HN 0.468 nan 8.270 nan 0.000 0.490 59 Y N 1.938 122.304 120.300 0.110 0.000 2.323 59 Y HA 0.299 4.849 4.550 0.000 0.000 0.331 59 Y C -0.072 175.874 175.900 0.076 0.000 1.092 59 Y CA -0.537 57.634 58.100 0.117 0.000 1.150 59 Y CB 1.258 39.761 38.460 0.072 0.000 1.200 59 Y HN 0.571 nan 8.280 nan 0.000 0.472 60 D N 0.720 121.245 120.400 0.209 0.000 2.326 60 D HA 0.203 4.843 4.640 0.000 0.000 0.248 60 D C -0.571 175.797 176.300 0.114 0.000 1.001 60 D CA -0.762 53.315 54.000 0.129 0.000 0.961 60 D CB 1.157 42.009 40.800 0.086 0.000 1.183 60 D HN 0.527 nan 8.370 nan 0.000 0.502 61 Q N 0.141 119.987 119.800 0.077 0.000 2.439 61 Q HA -0.222 4.118 4.340 0.000 0.000 0.361 61 Q C -1.551 174.485 176.000 0.060 0.000 1.408 61 Q CA 0.348 56.186 55.803 0.059 0.000 1.052 61 Q CB -1.235 27.534 28.738 0.051 0.000 1.233 61 Q HN 0.311 nan 8.270 nan 0.000 0.347 62 I N 2.563 123.164 120.570 0.053 0.000 2.378 62 I HA 0.332 4.502 4.170 0.000 0.000 0.291 62 I C -0.270 175.855 176.117 0.014 0.000 0.992 62 I CA -0.797 60.522 61.300 0.031 0.000 1.154 62 I CB 1.511 39.522 38.000 0.018 0.000 1.315 62 I HN 0.528 nan 8.210 nan 0.000 0.448 63 L N 8.085 129.311 121.223 0.005 0.000 2.416 63 L HA 0.490 4.830 4.340 0.000 0.000 0.272 63 L C -0.701 176.165 176.870 -0.007 0.000 1.161 63 L CA 0.645 55.485 54.840 0.001 0.000 0.845 63 L CB 0.217 42.276 42.059 0.001 0.000 1.119 63 L HN 0.546 nan 8.230 nan 0.000 0.464 64 I N 3.889 124.456 120.570 -0.005 0.000 2.686 64 I HA 0.380 4.550 4.170 0.000 0.000 0.295 64 I C -1.043 175.070 176.117 -0.007 0.000 1.114 64 I CA -0.466 60.828 61.300 -0.009 0.000 1.038 64 I CB 1.859 39.854 38.000 -0.008 0.000 1.238 64 I HN 0.648 nan 8.210 nan 0.000 0.420 65 E N 7.803 127.998 120.200 -0.009 0.000 2.182 65 E HA 0.455 4.805 4.350 0.000 0.000 0.258 65 E C -1.245 175.351 176.600 -0.007 0.000 0.879 65 E CA -0.482 55.914 56.400 -0.006 0.000 0.754 65 E CB 2.247 31.943 29.700 -0.006 0.000 1.162 65 E HN 0.406 nan 8.360 nan 0.000 0.419 66 I N 2.834 123.402 120.570 -0.004 0.000 2.328 66 I HA 0.174 4.345 4.170 0.000 0.000 0.287 66 I C 0.715 176.831 176.117 -0.002 0.000 1.012 66 I CA -0.471 60.827 61.300 -0.004 0.000 1.195 66 I CB 0.935 38.933 38.000 -0.003 0.000 1.350 66 I HN 0.775 nan 8.210 nan 0.000 0.464 67 C N 4.406 123.705 119.300 -0.002 0.000 0.168 67 C HA -0.255 4.205 4.460 0.000 0.000 0.017 67 C C 2.258 177.248 174.990 -0.000 0.000 0.171 67 C CA 1.044 60.062 59.018 0.000 0.000 0.499 67 C CB -1.323 26.419 27.740 0.002 0.000 3.212 67 C HN 1.050 nan 8.230 nan 0.000 1.118 68 G N 1.831 110.632 108.800 0.001 0.000 2.985 68 G HA2 0.239 4.199 3.960 0.000 0.000 0.209 68 G HA3 0.239 4.199 3.960 0.000 0.000 0.209 68 G C 0.214 175.115 174.900 0.001 0.000 1.165 68 G CA 0.536 45.637 45.100 0.001 0.000 0.776 68 G HN 0.805 nan 8.290 nan 0.000 0.541 69 K N 1.179 121.580 120.400 0.001 0.000 2.159 69 K HA 0.403 4.723 4.320 0.000 0.000 0.266 69 K C -0.418 176.182 176.600 0.001 0.000 0.975 69 K CA -0.442 55.846 56.287 0.001 0.000 0.865 69 K CB 1.899 34.400 32.500 0.002 0.000 1.087 69 K HN -0.004 nan 8.250 nan 0.000 0.446 70 K N 1.208 121.609 120.400 0.001 0.000 2.118 70 K HA 0.587 4.907 4.320 0.000 0.000 0.267 70 K C -0.676 175.926 176.600 0.003 0.000 0.991 70 K CA -0.657 55.631 56.287 0.001 0.000 0.916 70 K CB 1.643 34.145 32.500 0.002 0.000 1.041 70 K HN 0.677 nan 8.250 nan 0.000 0.455 71 A N 2.918 125.740 122.820 0.003 0.000 2.549 71 A HA 0.641 4.961 4.320 0.000 0.000 0.297 71 A C -1.203 176.385 177.584 0.007 0.000 1.061 71 A CA -0.756 51.284 52.037 0.005 0.000 0.690 71 A CB 1.037 20.040 19.000 0.005 0.000 1.287 71 A HN 0.659 nan 8.150 nan 0.000 0.402 72 I N 1.091 121.667 120.570 0.011 0.000 2.509 72 I HA 0.757 4.927 4.170 0.000 0.000 0.293 72 I C 0.585 176.714 176.117 0.020 0.000 1.020 72 I CA -0.197 61.112 61.300 0.016 0.000 1.088 72 I CB 2.407 40.418 38.000 0.017 0.000 1.267 72 I HN 1.070 nan 8.210 nan 0.000 0.430 73 G N 2.951 111.767 108.800 0.028 0.000 2.321 73 G HA2 0.195 4.155 3.960 0.000 0.000 0.296 73 G HA3 0.195 4.155 3.960 0.000 0.000 0.296 73 G C -1.281 173.648 174.900 0.048 0.000 1.287 73 G CA -0.628 44.492 45.100 0.034 0.000 0.846 73 G HN 0.367 nan 8.290 nan 0.000 0.508 74 T N 0.195 114.780 114.554 0.052 0.000 2.884 74 T HA 0.519 4.869 4.350 0.000 0.000 0.298 74 T C -0.075 174.665 174.700 0.066 0.000 0.998 74 T CA 0.062 62.205 62.100 0.072 0.000 1.124 74 T CB 1.288 70.194 68.868 0.063 0.000 0.931 74 T HN 0.631 nan 8.240 nan 0.000 0.531 75 V N 4.170 124.141 119.914 0.095 0.000 2.735 75 V HA 0.511 4.631 4.120 0.000 0.000 0.310 75 V C -0.927 175.233 176.094 0.110 0.000 1.061 75 V CA -0.944 61.399 62.300 0.071 0.000 0.913 75 V CB 1.992 33.836 31.823 0.034 0.000 1.005 75 V HN 0.578 nan 8.190 nan 0.000 0.428 76 L N 4.499 125.762 121.223 0.066 0.000 2.341 76 L HA 0.656 4.996 4.340 0.000 0.000 0.278 76 L C -0.332 176.557 176.870 0.031 0.000 1.005 76 L CA -0.284 54.595 54.840 0.065 0.000 0.818 76 L CB 1.907 43.989 42.059 0.037 0.000 1.259 76 L HN 0.373 nan 8.230 nan 0.000 0.418 77 V N 2.537 122.468 119.914 0.028 0.000 2.384 77 V HA 0.960 5.080 4.120 0.000 0.000 0.287 77 V C 0.396 176.462 176.094 -0.048 0.000 1.020 77 V CA -0.216 62.070 62.300 -0.024 0.000 0.850 77 V CB 0.989 32.785 31.823 -0.044 0.000 0.987 77 V HN 0.900 nan 8.190 nan 0.000 0.436 78 G N 4.732 113.508 108.800 -0.040 0.000 2.682 78 G HA2 0.538 4.498 3.960 0.000 0.000 0.303 78 G HA3 0.538 4.498 3.960 0.000 0.000 0.303 78 G C -2.596 172.286 174.900 -0.029 0.000 1.341 78 G CA -0.566 44.512 45.100 -0.037 0.000 0.784 78 G HN 0.369 nan 8.290 nan 0.000 0.497 79 P HA 0.042 nan 4.420 nan 0.000 0.251 79 P C 0.880 178.171 177.300 -0.015 0.000 1.251 79 P CA 0.508 63.599 63.100 -0.015 0.000 0.763 79 P CB -0.389 31.308 31.700 -0.006 0.000 1.067 80 T N 0.617 115.160 114.554 -0.018 0.000 2.906 80 T HA -0.001 4.349 4.350 0.000 0.000 0.329 80 T C 1.533 176.222 174.700 -0.019 0.000 1.091 80 T CA 0.623 62.712 62.100 -0.020 0.000 1.127 80 T CB 0.259 69.113 68.868 -0.023 0.000 1.035 80 T HN 0.178 nan 8.240 nan 0.000 0.547 81 S N 2.195 117.883 115.700 -0.019 0.000 2.527 81 S HA 0.278 4.749 4.470 0.000 0.000 0.222 81 S C 0.526 175.116 174.600 -0.018 0.000 0.985 81 S CA 0.060 58.250 58.200 -0.017 0.000 0.921 81 S CB 0.094 63.284 63.200 -0.016 0.000 0.772 81 S HN 0.767 nan 8.310 nan 0.000 0.529 82 V N 1.446 121.348 119.914 -0.020 0.000 3.098 82 V HA 0.346 4.466 4.120 0.000 0.000 0.294 82 V C -2.001 174.080 176.094 -0.022 0.000 1.351 82 V CA -1.164 61.124 62.300 -0.020 0.000 0.999 82 V CB 2.008 33.819 31.823 -0.019 0.000 1.104 82 V HN 0.218 nan 8.190 nan 0.000 0.438 83 N N 4.787 123.474 118.700 -0.021 0.000 2.497 83 N HA 0.451 5.191 4.740 0.000 0.000 0.268 83 N C -0.731 174.766 175.510 -0.021 0.000 1.171 83 N CA 0.311 53.347 53.050 -0.023 0.000 0.948 83 N CB 1.269 39.742 38.487 -0.024 0.000 1.069 83 N HN 0.614 nan 8.380 nan 0.000 0.460 84 I N 2.856 123.414 120.570 -0.021 0.000 2.465 84 I HA 0.279 4.449 4.170 0.000 0.000 0.291 84 I C -0.381 175.726 176.117 -0.017 0.000 1.014 84 I CA -0.740 60.548 61.300 -0.020 0.000 1.093 84 I CB 1.821 39.807 38.000 -0.023 0.000 1.267 84 I HN 0.180 nan 8.210 nan 0.000 0.431 85 I N 5.733 126.294 120.570 -0.016 0.000 2.307 85 I HA 0.342 4.512 4.170 0.000 0.000 0.287 85 I C 0.827 176.937 176.117 -0.012 0.000 1.054 85 I CA -0.076 61.217 61.300 -0.012 0.000 1.218 85 I CB 0.399 38.392 38.000 -0.010 0.000 1.398 85 I HN 0.582 nan 8.210 nan 0.000 0.475 86 G N 5.410 114.204 108.800 -0.010 0.000 2.543 86 G HA2 0.328 4.288 3.960 0.000 0.000 0.290 86 G HA3 0.328 4.288 3.960 0.000 0.000 0.290 86 G C 0.933 175.829 174.900 -0.006 0.000 1.310 86 G CA -0.509 44.585 45.100 -0.010 0.000 1.025 86 G HN 0.560 nan 8.290 nan 0.000 0.502 87 R N 0.176 120.672 120.500 -0.006 0.000 2.127 87 R HA -0.148 4.192 4.340 0.000 0.000 0.238 87 R C 2.365 178.667 176.300 0.002 0.000 1.134 87 R CA 1.482 57.581 56.100 -0.002 0.000 0.975 87 R CB -0.179 30.119 30.300 -0.003 0.000 0.865 87 R HN 0.725 nan 8.270 nan 0.000 0.447 88 N N 0.336 119.038 118.700 0.004 0.000 2.348 88 N HA -0.188 4.552 4.740 0.000 0.000 0.185 88 N C 1.352 176.867 175.510 0.009 0.000 1.019 88 N CA 1.398 54.453 53.050 0.008 0.000 0.880 88 N CB 0.013 38.508 38.487 0.013 0.000 0.965 88 N HN 0.220 nan 8.380 nan 0.000 0.437 89 M N 0.151 119.754 119.600 0.006 0.000 2.691 89 M HA 0.238 4.718 4.480 0.000 0.000 0.261 89 M C 2.313 178.615 176.300 0.003 0.000 1.227 89 M CA 0.119 55.422 55.300 0.005 0.000 1.197 89 M CB -0.623 31.979 32.600 0.003 0.000 1.294 89 M HN 0.017 nan 8.290 nan 0.000 0.508 90 L N 0.702 121.926 121.223 0.001 0.000 2.043 90 L HA -0.241 4.099 4.340 0.000 0.000 0.212 90 L C 2.630 179.502 176.870 0.004 0.000 1.075 90 L CA 2.056 56.897 54.840 0.001 0.000 0.752 90 L CB -1.368 40.691 42.059 -0.001 0.000 0.891 90 L HN 0.434 nan 8.230 nan 0.000 0.432 91 T N -3.013 111.544 114.554 0.005 0.000 2.759 91 T HA -0.288 4.062 4.350 0.000 0.000 0.269 91 T C 1.719 176.422 174.700 0.006 0.000 1.042 91 T CA 1.347 63.451 62.100 0.006 0.000 1.140 91 T CB -0.444 68.427 68.868 0.007 0.000 0.864 91 T HN 0.418 nan 8.240 nan 0.000 0.455 92 Q N 1.019 120.823 119.800 0.006 0.000 2.364 92 Q HA 0.092 4.432 4.340 0.000 0.000 0.209 92 Q C 2.088 178.092 176.000 0.005 0.000 0.977 92 Q CA 1.124 56.931 55.803 0.006 0.000 0.885 92 Q CB -0.459 28.283 28.738 0.007 0.000 0.941 92 Q HN 0.858 nan 8.270 nan 0.000 0.464 93 I N -4.590 115.983 120.570 0.005 0.000 3.914 93 I HA 0.424 4.594 4.170 0.000 0.000 0.333 93 I C 0.738 176.858 176.117 0.005 0.000 1.449 93 I CA 0.138 61.441 61.300 0.004 0.000 1.135 93 I CB -0.039 37.963 38.000 0.003 0.000 1.073 93 I HN 0.082 nan 8.210 nan 0.000 0.401 94 G N 1.709 110.513 108.800 0.006 0.000 2.203 94 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 94 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 94 G C 0.398 175.303 174.900 0.008 0.000 1.012 94 G CA 0.289 45.393 45.100 0.007 0.000 0.749 94 G HN 0.655 nan 8.290 nan 0.000 0.512 95 C N 0.756 120.061 119.300 0.007 0.000 2.634 95 C HA 0.670 5.130 4.460 0.000 0.000 0.418 95 C C 1.114 176.111 174.990 0.011 0.000 1.373 95 C CA 1.057 60.080 59.018 0.008 0.000 1.756 95 C CB 0.080 27.823 27.740 0.005 0.000 2.589 95 C HN 0.699 nan 8.230 nan 0.000 0.602 96 T N 5.484 120.047 114.554 0.016 0.000 2.896 96 T HA 0.556 4.906 4.350 0.000 0.000 0.297 96 T C -1.012 173.708 174.700 0.033 0.000 1.108 96 T CA -0.549 61.565 62.100 0.023 0.000 1.004 96 T CB 0.905 69.787 68.868 0.022 0.000 1.159 96 T HN 0.673 nan 8.240 nan 0.000 0.499 97 L N 3.172 124.425 121.223 0.050 0.000 2.322 97 L HA 0.613 4.953 4.340 0.000 0.000 0.279 97 L C -0.177 176.770 176.870 0.128 0.000 1.036 97 L CA -0.709 54.178 54.840 0.078 0.000 0.807 97 L CB 1.585 43.693 42.059 0.082 0.000 1.226 97 L HN 0.686 nan 8.230 nan 0.000 0.433 98 N N 1.874 120.667 118.700 0.155 0.000 2.287 98 N HA 0.714 5.454 4.740 0.000 0.000 0.289 98 N C -1.384 174.289 175.510 0.272 0.000 1.066 98 N CA -0.393 52.750 53.050 0.154 0.000 0.841 98 N CB 2.145 40.671 38.487 0.064 0.000 1.599 98 N HN 0.395 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574