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 3ekq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PTNIIGRNLL 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.561 120.370 119.800 0.014 0.000 2.290 2 Q HA 0.670 5.020 4.340 0.017 0.000 0.259 2 Q C -0.967 175.041 176.000 0.013 0.000 0.941 2 Q CA -0.629 55.181 55.803 0.011 0.000 0.912 2 Q CB 0.847 29.598 28.738 0.021 0.000 1.244 2 Q HN 0.357 nan 8.270 nan 0.000 0.441 3 I N 3.171 123.741 120.570 -0.001 0.000 2.389 3 I HA 0.262 4.442 4.170 0.017 0.000 0.288 3 I C 0.169 176.274 176.117 -0.020 0.000 0.999 3 I CA -0.643 60.655 61.300 -0.003 0.000 1.129 3 I CB 2.003 39.994 38.000 -0.015 0.000 1.288 3 I HN 0.600 nan 8.210 nan 0.000 0.444 4 T N 5.736 120.287 114.554 -0.004 0.000 2.902 4 T HA 0.506 4.866 4.350 0.017 0.000 0.280 4 T C 0.731 175.350 174.700 -0.135 0.000 0.992 4 T CA -0.239 61.827 62.100 -0.058 0.000 1.015 4 T CB 0.849 69.779 68.868 0.103 0.000 1.044 4 T HN 0.452 nan 8.240 nan 0.000 0.520 5 L N 1.533 122.538 121.223 -0.364 0.000 3.014 5 L HA 0.270 4.621 4.340 0.017 0.000 0.263 5 L C 1.028 177.721 176.870 -0.295 0.000 1.207 5 L CA -0.270 54.385 54.840 -0.309 0.000 1.017 5 L CB 0.075 41.943 42.059 -0.318 0.000 1.360 5 L HN 0.759 nan 8.230 nan 0.000 0.560 6 W N 1.550 122.844 121.300 -0.010 0.000 2.388 6 W HA -0.081 4.590 4.660 0.018 0.000 0.294 6 W C 1.615 178.128 176.519 -0.010 0.000 1.212 6 W CA 0.767 58.106 57.345 -0.010 0.000 1.271 6 W CB -0.043 29.413 29.460 -0.007 0.000 1.126 6 W HN 0.041 nan 8.180 nan 0.000 0.535 7 K N 0.840 121.356 120.400 0.194 0.000 2.313 7 K HA 0.565 4.896 4.320 0.017 0.000 0.235 7 K C -0.292 176.331 176.600 0.038 0.000 1.035 7 K CA -1.082 55.264 56.287 0.099 0.000 0.868 7 K CB 0.138 32.694 32.500 0.092 0.000 1.232 7 K HN -0.056 nan 8.250 nan 0.000 0.459 8 R N 1.876 122.389 120.500 0.022 0.000 2.522 8 R HA 0.104 4.455 4.340 0.017 0.000 0.284 8 R C -1.859 174.440 176.300 -0.000 0.000 1.032 8 R CA -1.117 54.984 56.100 0.001 0.000 1.049 8 R CB 0.389 30.689 30.300 0.000 0.000 0.956 8 R HN 0.493 nan 8.270 nan 0.000 0.422 9 P HA 0.015 nan 4.420 nan 0.000 0.230 9 P C -0.490 176.803 177.300 -0.011 0.000 1.791 9 P CA 0.199 63.290 63.100 -0.015 0.000 1.020 9 P CB -0.399 31.282 31.700 -0.031 0.000 1.977 10 I N 1.083 121.652 120.570 -0.003 0.000 2.392 10 I HA 0.594 4.774 4.170 0.017 0.000 0.295 10 I C -0.491 175.626 176.117 0.000 0.000 0.985 10 I CA -1.091 60.207 61.300 -0.003 0.000 1.221 10 I CB 2.106 40.105 38.000 -0.001 0.000 1.366 10 I HN -0.050 nan 8.210 nan 0.000 0.467 11 V N 1.790 121.703 119.914 -0.002 0.000 3.102 11 V HA 0.580 4.711 4.120 0.017 0.000 0.312 11 V C 0.057 176.153 176.094 0.003 0.000 1.135 11 V CA -0.582 61.718 62.300 0.001 0.000 1.022 11 V CB 1.417 33.238 31.823 -0.003 0.000 1.056 11 V HN 0.815 nan 8.190 nan 0.000 0.436 12 T N 4.052 118.611 114.554 0.008 0.000 2.851 12 T HA 0.582 4.942 4.350 0.017 0.000 0.298 12 T C 0.026 174.731 174.700 0.008 0.000 0.977 12 T CA 0.361 62.466 62.100 0.007 0.000 1.126 12 T CB -0.031 68.844 68.868 0.011 0.000 0.916 12 T HN 0.875 nan 8.240 nan 0.000 0.529 13 I N -0.867 119.705 120.570 0.003 0.000 2.693 13 I HA 0.957 5.137 4.170 0.017 0.000 0.303 13 I C -0.054 176.063 176.117 0.001 0.000 1.025 13 I CA -1.519 59.783 61.300 0.004 0.000 1.086 13 I CB 1.766 39.765 38.000 -0.001 0.000 1.268 13 I HN 0.530 nan 8.210 nan 0.000 0.440 14 R N 4.622 125.123 120.500 0.002 0.000 2.532 14 R HA 0.876 5.226 4.340 0.017 0.000 0.297 14 R C -1.563 174.733 176.300 -0.007 0.000 0.984 14 R CA -0.549 55.550 56.100 -0.003 0.000 0.884 14 R CB 1.348 31.649 30.300 0.002 0.000 1.182 14 R HN 0.928 nan 8.270 nan 0.000 0.442 15 I N 1.070 121.630 120.570 -0.016 0.000 2.610 15 I HA 0.568 4.749 4.170 0.017 0.000 0.289 15 I C 0.924 177.024 176.117 -0.029 0.000 1.163 15 I CA 0.084 61.370 61.300 -0.024 0.000 1.044 15 I CB 2.140 40.120 38.000 -0.034 0.000 1.251 15 I HN 1.186 nan 8.210 nan 0.000 0.424 16 G N 4.905 113.689 108.800 -0.027 0.000 2.379 16 G HA2 -0.143 3.827 3.960 0.017 0.000 0.297 16 G HA3 -0.143 3.827 3.960 0.017 0.000 0.297 16 G C 1.069 175.957 174.900 -0.021 0.000 1.004 16 G CA 0.648 45.733 45.100 -0.026 0.000 0.921 16 G HN 2.109 nan 8.290 nan 0.000 0.511 17 G N -2.186 106.605 108.800 -0.015 0.000 2.189 17 G HA2 -0.284 3.686 3.960 0.017 0.000 0.267 17 G HA3 -0.284 3.686 3.960 0.017 0.000 0.267 17 G C 0.342 175.234 174.900 -0.014 0.000 0.975 17 G CA 0.963 46.055 45.100 -0.012 0.000 0.644 17 G HN 1.048 nan 8.290 nan 0.000 0.537 18 Q N -0.252 119.537 119.800 -0.019 0.000 2.256 18 Q HA 0.516 4.867 4.340 0.017 0.000 0.254 18 Q C 0.038 176.029 176.000 -0.015 0.000 0.916 18 Q CA -0.448 55.344 55.803 -0.019 0.000 0.932 18 Q CB 2.083 30.805 28.738 -0.028 0.000 1.207 18 Q HN 0.403 nan 8.270 nan 0.000 0.426 19 L N 3.494 124.710 121.223 -0.012 0.000 2.265 19 L HA 0.389 4.739 4.340 0.017 0.000 0.289 19 L C -0.537 176.328 176.870 -0.009 0.000 1.033 19 L CA 0.030 54.865 54.840 -0.008 0.000 0.814 19 L CB 0.500 42.556 42.059 -0.005 0.000 1.203 19 L HN 0.479 nan 8.230 nan 0.000 0.423 20 K N 3.516 123.911 120.400 -0.009 0.000 2.480 20 K HA 0.524 4.855 4.320 0.017 0.000 0.258 20 K C -1.322 175.274 176.600 -0.007 0.000 0.990 20 K CA -1.020 55.261 56.287 -0.010 0.000 0.857 20 K CB 2.402 34.893 32.500 -0.015 0.000 1.384 20 K HN 0.354 nan 8.250 nan 0.000 0.446 21 E N 0.614 120.810 120.200 -0.007 0.000 2.191 21 E HA 0.636 4.996 4.350 0.017 0.000 0.274 21 E C -1.131 175.464 176.600 -0.007 0.000 0.948 21 E CA -0.735 55.662 56.400 -0.005 0.000 0.802 21 E CB 2.117 31.816 29.700 -0.003 0.000 1.137 21 E HN 0.664 nan 8.360 nan 0.000 0.397 22 A N 2.706 125.522 122.820 -0.007 0.000 2.539 22 A HA 0.549 4.879 4.320 0.017 0.000 0.296 22 A C -1.012 176.566 177.584 -0.011 0.000 1.073 22 A CA -0.709 51.323 52.037 -0.010 0.000 0.700 22 A CB 1.057 20.050 19.000 -0.010 0.000 1.296 22 A HN 0.544 nan 8.150 nan 0.000 0.405 23 L N 1.726 122.942 121.223 -0.013 0.000 2.319 23 L HA 0.278 4.628 4.340 0.017 0.000 0.280 23 L C -0.518 176.341 176.870 -0.019 0.000 1.099 23 L CA -0.321 54.510 54.840 -0.016 0.000 0.828 23 L CB 0.766 42.815 42.059 -0.018 0.000 1.150 23 L HN 0.595 nan 8.230 nan 0.000 0.442 24 L N 4.318 125.527 121.223 -0.023 0.000 2.363 24 L HA 0.177 4.527 4.340 0.017 0.000 0.286 24 L C -0.351 176.501 176.870 -0.029 0.000 1.106 24 L CA 0.025 54.848 54.840 -0.027 0.000 0.859 24 L CB 0.240 42.279 42.059 -0.033 0.000 1.223 24 L HN 0.516 nan 8.230 nan 0.000 0.446 25 D N 1.895 122.279 120.400 -0.026 0.000 2.446 25 D HA 0.096 4.746 4.640 0.017 0.000 0.251 25 D C 1.237 177.522 176.300 -0.026 0.000 1.137 25 D CA -0.390 53.593 54.000 -0.028 0.000 0.890 25 D CB 1.465 42.250 40.800 -0.025 0.000 1.071 25 D HN 0.546 nan 8.370 nan 0.000 0.528 26 T N -0.200 114.337 114.554 -0.028 0.000 3.007 26 T HA -0.006 4.354 4.350 0.017 0.000 0.270 26 T C 1.678 176.365 174.700 -0.023 0.000 1.107 26 T CA 0.841 62.928 62.100 -0.023 0.000 1.118 26 T CB 0.043 68.898 68.868 -0.021 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.639 109.422 108.800 -0.028 0.000 2.880 27 G HA2 0.485 4.456 3.960 0.017 0.000 0.209 27 G HA3 0.485 4.456 3.960 0.017 0.000 0.209 27 G C 0.531 175.414 174.900 -0.028 0.000 1.157 27 G CA 0.030 45.112 45.100 -0.030 0.000 0.779 27 G HN 0.812 nan 8.290 nan 0.000 0.539 28 A N 0.719 123.524 122.820 -0.025 0.000 2.309 28 A HA 0.486 4.816 4.320 0.017 0.000 0.290 28 A C 0.793 178.369 177.584 -0.014 0.000 1.206 28 A CA -0.396 51.628 52.037 -0.021 0.000 0.850 28 A CB 0.610 19.599 19.000 -0.019 0.000 1.118 28 A HN 0.082 nan 8.150 nan 0.000 0.523 29 D N 1.001 121.394 120.400 -0.013 0.000 2.144 29 D HA -0.035 4.615 4.640 0.017 0.000 0.200 29 D C -0.053 176.249 176.300 0.003 0.000 0.978 29 D CA 1.471 55.469 54.000 -0.004 0.000 0.833 29 D CB 0.208 41.007 40.800 -0.002 0.000 0.961 29 D HN 0.603 nan 8.370 nan 0.000 0.470 30 D N -0.534 119.868 120.400 0.003 0.000 2.423 30 D HA 0.260 4.910 4.640 0.017 0.000 0.235 30 D C -0.380 175.925 176.300 0.009 0.000 1.011 30 D CA -0.339 53.668 54.000 0.013 0.000 0.963 30 D CB 1.657 42.469 40.800 0.021 0.000 1.349 30 D HN -0.279 nan 8.370 nan 0.000 0.508 31 T N 0.598 115.161 114.554 0.016 0.000 2.743 31 T HA 0.411 4.771 4.350 0.017 0.000 0.293 31 T C -0.112 174.599 174.700 0.018 0.000 0.945 31 T CA -0.437 61.671 62.100 0.013 0.000 1.030 31 T CB 0.781 69.657 68.868 0.014 0.000 0.912 31 T HN 0.014 nan 8.240 nan 0.000 0.483 32 V N 5.890 125.809 119.914 0.008 0.000 2.407 32 V HA 0.463 4.594 4.120 0.017 0.000 0.291 32 V C -0.215 175.878 176.094 -0.002 0.000 1.018 32 V CA -0.829 61.475 62.300 0.008 0.000 0.842 32 V CB 1.238 33.063 31.823 0.003 0.000 0.996 32 V HN 0.726 nan 8.190 nan 0.000 0.426 33 L N 3.174 124.395 121.223 -0.004 0.000 2.334 33 L HA 0.591 4.941 4.340 0.017 0.000 0.272 33 L C 0.668 177.524 176.870 -0.023 0.000 1.020 33 L CA -0.781 54.048 54.840 -0.019 0.000 0.812 33 L CB 1.559 43.599 42.059 -0.032 0.000 1.264 33 L HN 0.569 nan 8.230 nan 0.000 0.439 34 E N 0.634 120.817 120.200 -0.027 0.000 2.455 34 E HA -0.025 4.335 4.350 0.017 0.000 0.259 34 E C -0.231 176.345 176.600 -0.041 0.000 1.245 34 E CA -0.291 56.091 56.400 -0.030 0.000 1.013 34 E CB 0.404 30.088 29.700 -0.026 0.000 0.978 34 E HN 0.354 nan 8.360 nan 0.000 0.479 35 E N 1.174 121.348 120.200 -0.043 0.000 2.384 35 E HA 0.106 4.467 4.350 0.017 0.000 0.266 35 E C -0.353 176.209 176.600 -0.064 0.000 1.012 35 E CA 0.409 56.776 56.400 -0.056 0.000 0.901 35 E CB 0.501 30.170 29.700 -0.052 0.000 0.967 35 E HN 0.447 nan 8.360 nan 0.000 0.435 36 M N -0.582 118.966 119.600 -0.086 0.000 2.605 36 M HA 0.319 4.809 4.480 0.017 0.000 0.281 36 M C -0.845 175.377 176.300 -0.129 0.000 1.166 36 M CA -0.718 54.524 55.300 -0.097 0.000 0.875 36 M CB 0.697 33.235 32.600 -0.104 0.000 1.732 36 M HN 0.187 nan 8.290 nan 0.000 0.504 37 N N 2.832 121.473 118.700 -0.099 0.000 2.401 37 N HA 0.628 5.378 4.740 0.017 0.000 0.255 37 N C -1.210 174.204 175.510 -0.160 0.000 1.110 37 N CA -0.302 52.696 53.050 -0.087 0.000 0.949 37 N CB 0.396 38.868 38.487 -0.025 0.000 1.110 37 N HN 0.578 nan 8.380 nan 0.000 0.490 38 L N 1.644 122.671 121.223 -0.327 0.000 2.352 38 L HA 0.638 4.988 4.340 0.017 0.000 0.269 38 L C -1.809 174.985 176.870 -0.128 0.000 1.034 38 L CA -1.792 52.801 54.840 -0.411 0.000 0.806 38 L CB 1.997 43.468 42.059 -0.980 0.000 1.244 38 L HN 0.465 nan 8.230 nan 0.000 0.447 39 P HA 0.497 nan 4.420 nan 0.000 0.278 39 P C -0.214 177.219 177.300 0.221 0.000 1.258 39 P CA -0.036 63.122 63.100 0.097 0.000 0.811 39 P CB 1.023 32.754 31.700 0.053 0.000 1.063 40 G N -1.739 107.189 108.800 0.214 0.000 2.710 40 G HA2 0.306 4.276 3.960 0.017 0.000 0.668 40 G HA3 0.306 4.276 3.960 0.017 0.000 0.668 40 G C -0.543 174.505 174.900 0.247 0.000 1.320 40 G CA -0.331 44.895 45.100 0.210 0.000 0.860 40 G HN 0.674 nan 8.290 nan 0.000 0.538 41 K N 0.128 120.601 120.400 0.122 0.000 2.249 41 K HA 0.633 4.963 4.320 0.017 0.000 0.280 41 K C 0.424 176.995 176.600 -0.048 0.000 1.033 41 K CA 0.474 56.757 56.287 -0.007 0.000 0.946 41 K CB 0.570 33.025 32.500 -0.075 0.000 1.005 41 K HN 1.728 nan 8.250 nan 0.000 0.469 42 W N -0.432 120.679 121.300 -0.315 0.000 2.666 42 W HA 0.724 5.391 4.660 0.013 0.000 0.334 42 W C -0.279 176.072 176.519 -0.278 0.000 1.051 42 W CA -1.093 55.924 57.345 -0.547 0.000 1.224 42 W CB 0.294 29.130 29.460 -1.040 0.000 1.405 42 W HN 0.757 nan 8.180 nan 0.000 0.513 43 K N 4.400 124.794 120.400 -0.009 0.000 2.159 43 K HA 0.554 4.884 4.320 0.017 0.000 0.266 43 K C -2.692 174.030 176.600 0.203 0.000 0.975 43 K CA -1.810 54.469 56.287 -0.013 0.000 0.865 43 K CB 0.450 32.932 32.500 -0.030 0.000 1.087 43 K HN 0.418 nan 8.250 nan 0.000 0.446 44 P HA 0.217 nan 4.420 nan 0.000 0.268 44 P C -0.960 176.412 177.300 0.120 0.000 1.205 44 P CA -0.040 63.202 63.100 0.237 0.000 0.771 44 P CB 0.683 32.500 31.700 0.195 0.000 0.858 45 K N 2.299 122.765 120.400 0.110 0.000 2.523 45 K HA 0.453 4.784 4.320 0.017 0.000 0.257 45 K C -0.968 175.691 176.600 0.099 0.000 0.932 45 K CA -0.751 55.589 56.287 0.088 0.000 0.812 45 K CB 1.494 34.045 32.500 0.085 0.000 1.326 45 K HN 0.327 nan 8.250 nan 0.000 0.433 46 M N 5.758 125.424 119.600 0.109 0.000 2.088 46 M HA 0.385 4.875 4.480 0.017 0.000 0.346 46 M C -0.171 176.332 176.300 0.339 0.000 1.111 46 M CA -0.628 54.785 55.300 0.188 0.000 1.017 46 M CB 0.389 33.020 32.600 0.052 0.000 1.568 46 M HN 0.557 nan 8.290 nan 0.000 0.445 47 I N 0.886 121.643 120.570 0.312 0.000 2.646 47 I HA 0.722 4.902 4.170 0.017 0.000 0.299 47 I C -0.599 175.456 176.117 -0.104 0.000 1.036 47 I CA -1.180 60.212 61.300 0.153 0.000 1.074 47 I CB 1.941 39.974 38.000 0.056 0.000 1.258 47 I HN 0.233 nan 8.210 nan 0.000 0.430 48 V N 4.492 124.141 119.914 -0.442 0.000 2.461 48 V HA 0.635 4.766 4.120 0.017 0.000 0.275 48 V C 0.922 176.826 176.094 -0.317 0.000 1.047 48 V CA 0.030 61.900 62.300 -0.717 0.000 0.955 48 V CB 0.390 31.776 31.823 -0.728 0.000 0.988 48 V HN 1.000 nan 8.190 nan 0.000 0.471 49 G N 2.143 110.791 108.800 -0.254 0.000 2.820 49 G HA2 0.541 4.512 3.960 0.017 0.000 0.291 49 G HA3 0.541 4.512 3.960 0.017 0.000 0.291 49 G C 0.603 175.423 174.900 -0.133 0.000 1.323 49 G CA -0.728 44.285 45.100 -0.145 0.000 1.055 49 G HN 0.671 nan 8.290 nan 0.000 0.520 50 I N -0.281 120.237 120.570 -0.086 0.000 2.493 50 I HA 0.006 4.187 4.170 0.017 0.000 0.254 50 I C 2.201 178.285 176.117 -0.054 0.000 1.160 50 I CA 1.560 62.819 61.300 -0.067 0.000 1.445 50 I CB 0.118 38.089 38.000 -0.049 0.000 1.086 50 I HN 0.499 nan 8.210 nan 0.000 0.433 51 G N -0.029 108.743 108.800 -0.047 0.000 3.042 51 G HA2 0.466 4.436 3.960 0.017 0.000 0.212 51 G HA3 0.466 4.436 3.960 0.017 0.000 0.212 51 G C 0.571 175.461 174.900 -0.015 0.000 1.166 51 G CA 0.459 45.544 45.100 -0.025 0.000 0.767 51 G HN 0.682 nan 8.290 nan 0.000 0.546 52 G N -0.932 107.839 108.800 -0.047 0.000 2.316 52 G HA2 0.092 4.062 3.960 0.017 0.000 0.349 52 G HA3 0.092 4.062 3.960 0.017 0.000 0.349 52 G C -0.897 173.963 174.900 -0.068 0.000 1.274 52 G CA -1.171 43.918 45.100 -0.019 0.000 1.018 52 G HN 0.124 nan 8.290 nan 0.000 0.486 53 F N 0.417 120.368 119.950 0.003 0.000 2.389 53 F HA 0.558 5.095 4.527 0.016 0.000 0.337 53 F C 1.218 177.020 175.800 0.004 0.000 1.112 53 F CA 0.485 58.487 58.000 0.004 0.000 1.192 53 F CB 1.727 40.730 39.000 0.006 0.000 1.185 53 F HN 0.579 nan 8.300 nan 0.000 0.552 54 V N 0.245 120.274 119.914 0.192 0.000 2.962 54 V HA 0.544 4.675 4.120 0.017 0.000 0.313 54 V C -0.795 175.375 176.094 0.127 0.000 1.099 54 V CA -1.408 60.967 62.300 0.124 0.000 0.971 54 V CB 1.704 33.561 31.823 0.058 0.000 1.028 54 V HN 0.704 nan 8.190 nan 0.000 0.430 55 K N 1.990 122.442 120.400 0.086 0.000 2.234 55 K HA 0.726 5.057 4.320 0.017 0.000 0.282 55 K C -0.514 176.112 176.600 0.043 0.000 1.039 55 K CA -0.310 56.019 56.287 0.071 0.000 0.928 55 K CB 1.476 34.010 32.500 0.057 0.000 1.039 55 K HN 1.077 nan 8.250 nan 0.000 0.470 56 V N 0.641 120.582 119.914 0.046 0.000 3.156 56 V HA 0.647 4.777 4.120 0.017 0.000 0.310 56 V C -1.231 174.869 176.094 0.009 0.000 1.234 56 V CA -1.298 61.011 62.300 0.014 0.000 1.065 56 V CB 1.812 33.655 31.823 0.034 0.000 1.088 56 V HN 0.797 nan 8.190 nan 0.000 0.451 57 R N 1.006 121.480 120.500 -0.043 0.000 2.494 57 R HA 0.568 4.919 4.340 0.017 0.000 0.305 57 R C -0.966 175.349 176.300 0.025 0.000 0.959 57 R CA -0.526 55.541 56.100 -0.054 0.000 0.864 57 R CB 2.137 32.131 30.300 -0.509 0.000 1.159 57 R HN 0.888 nan 8.270 nan 0.000 0.446 58 Q N 3.290 123.117 119.800 0.046 0.000 2.340 58 Q HA 0.245 4.596 4.340 0.017 0.000 0.259 58 Q C -1.447 174.550 176.000 -0.005 0.000 0.964 58 Q CA -0.483 55.361 55.803 0.068 0.000 0.900 58 Q CB 0.748 29.528 28.738 0.071 0.000 1.228 58 Q HN 0.520 nan 8.270 nan 0.000 0.449 59 Y N 1.897 122.264 120.300 0.113 0.000 2.409 59 Y HA 0.377 4.935 4.550 0.014 0.000 0.339 59 Y C 0.038 175.979 175.900 0.070 0.000 1.033 59 Y CA -0.718 57.447 58.100 0.108 0.000 1.094 59 Y CB 1.547 40.061 38.460 0.089 0.000 1.210 59 Y HN 0.550 nan 8.280 nan 0.000 0.456 60 D N 1.792 122.315 120.400 0.205 0.000 2.272 60 D HA 0.130 4.780 4.640 0.017 0.000 0.247 60 D C -0.441 175.924 176.300 0.109 0.000 0.990 60 D CA -0.463 53.612 54.000 0.125 0.000 0.931 60 D CB 1.426 42.276 40.800 0.083 0.000 1.195 60 D HN 0.531 nan 8.370 nan 0.000 0.477 61 Q N 0.442 120.288 119.800 0.075 0.000 2.416 61 Q HA -0.180 4.171 4.340 0.017 0.000 0.319 61 Q C -0.449 175.583 176.000 0.054 0.000 1.318 61 Q CA 0.638 56.476 55.803 0.057 0.000 0.915 61 Q CB -0.902 27.866 28.738 0.049 0.000 1.184 61 Q HN 0.393 nan 8.270 nan 0.000 0.444 62 I N 1.585 122.188 120.570 0.055 0.000 2.352 62 I HA 0.225 4.406 4.170 0.017 0.000 0.290 62 I C -1.832 174.296 176.117 0.019 0.000 1.036 62 I CA -2.339 58.980 61.300 0.031 0.000 1.336 62 I CB 0.496 38.507 38.000 0.018 0.000 1.407 62 I HN -0.082 nan 8.210 nan 0.000 0.497 63 P HA 0.458 nan 4.420 nan 0.000 0.279 63 P C -0.530 176.772 177.300 0.003 0.000 1.239 63 P CA -0.345 62.761 63.100 0.010 0.000 0.789 63 P CB 1.412 33.117 31.700 0.009 0.000 0.933 64 I N 0.268 120.844 120.570 0.009 0.000 2.644 64 I HA 0.309 4.489 4.170 0.017 0.000 0.291 64 I C -0.992 175.136 176.117 0.018 0.000 1.180 64 I CA -0.880 60.424 61.300 0.007 0.000 1.040 64 I CB 2.086 40.088 38.000 0.003 0.000 1.255 64 I HN 0.193 nan 8.210 nan 0.000 0.422 65 E N 7.709 127.920 120.200 0.018 0.000 2.130 65 E HA 0.443 4.804 4.350 0.017 0.000 0.284 65 E C -1.202 175.420 176.600 0.037 0.000 1.018 65 E CA -0.584 55.834 56.400 0.032 0.000 0.817 65 E CB 1.063 30.778 29.700 0.024 0.000 1.078 65 E HN 0.521 nan 8.360 nan 0.000 0.396 66 I N 4.562 125.166 120.570 0.057 0.000 2.359 66 I HA 0.138 4.319 4.170 0.017 0.000 0.284 66 I C 0.101 176.261 176.117 0.073 0.000 1.018 66 I CA -0.661 60.664 61.300 0.042 0.000 1.173 66 I CB 1.207 39.217 38.000 0.017 0.000 1.326 66 I HN 0.728 nan 8.210 nan 0.000 0.462 67 C N 5.591 124.927 119.300 0.060 0.000 4.365 67 C HA -0.177 4.293 4.460 0.017 0.000 0.299 67 C C 1.530 176.629 174.990 0.182 0.000 1.409 67 C CA 0.727 59.794 59.018 0.082 0.000 2.007 67 C CB -2.217 25.543 27.740 0.034 0.000 1.264 67 C HN 1.317 nan 8.230 nan 0.000 0.777 68 G N -0.413 108.467 108.800 0.134 0.000 2.143 68 G HA2 -0.210 3.761 3.960 0.017 0.000 0.249 68 G HA3 -0.210 3.761 3.960 0.017 0.000 0.249 68 G C -0.162 174.766 174.900 0.047 0.000 0.981 68 G CA 0.576 45.728 45.100 0.088 0.000 0.665 68 G HN 0.989 nan 8.290 nan 0.000 0.528 69 H N 0.386 119.457 119.070 0.001 0.000 2.547 69 H HA 0.608 5.169 4.556 0.009 0.000 0.342 69 H C 0.475 175.803 175.328 0.001 0.000 1.048 69 H CA -0.109 55.940 56.048 0.002 0.000 1.204 69 H CB 1.575 31.338 29.762 0.002 0.000 1.493 69 H HN 0.499 nan 8.280 nan 0.000 0.511 70 K N 1.729 122.178 120.400 0.082 0.000 2.322 70 K HA 0.633 4.964 4.320 0.017 0.000 0.283 70 K C -0.381 176.255 176.600 0.060 0.000 1.042 70 K CA -0.066 56.252 56.287 0.051 0.000 0.958 70 K CB 0.695 33.207 32.500 0.020 0.000 0.984 70 K HN 0.729 nan 8.250 nan 0.000 0.473 71 A N 1.789 124.636 122.820 0.045 0.000 2.475 71 A HA 0.891 5.221 4.320 0.017 0.000 0.301 71 A C -0.980 176.620 177.584 0.027 0.000 1.059 71 A CA -0.671 51.389 52.037 0.037 0.000 0.710 71 A CB 1.109 20.129 19.000 0.034 0.000 1.288 71 A HN 0.735 nan 8.150 nan 0.000 0.408 72 I N 1.249 121.835 120.570 0.026 0.000 2.548 72 I HA 0.655 4.835 4.170 0.017 0.000 0.287 72 I C 0.374 176.508 176.117 0.028 0.000 1.103 72 I CA -0.170 61.145 61.300 0.025 0.000 1.049 72 I CB 2.219 40.233 38.000 0.024 0.000 1.232 72 I HN 1.047 nan 8.210 nan 0.000 0.429 73 G N 3.344 112.164 108.800 0.033 0.000 2.364 73 G HA2 0.263 4.234 3.960 0.017 0.000 0.286 73 G HA3 0.263 4.234 3.960 0.017 0.000 0.286 73 G C -1.242 173.688 174.900 0.051 0.000 1.241 73 G CA -0.466 44.657 45.100 0.038 0.000 0.887 73 G HN 0.311 nan 8.290 nan 0.000 0.484 74 T N 0.392 114.978 114.554 0.054 0.000 2.851 74 T HA 0.514 4.874 4.350 0.017 0.000 0.298 74 T C -0.310 174.435 174.700 0.074 0.000 0.977 74 T CA 0.117 62.261 62.100 0.073 0.000 1.126 74 T CB 1.241 70.148 68.868 0.064 0.000 0.916 74 T HN 0.571 nan 8.240 nan 0.000 0.529 75 V N 5.221 125.200 119.914 0.108 0.000 2.531 75 V HA 0.437 4.568 4.120 0.017 0.000 0.301 75 V C -0.273 175.914 176.094 0.154 0.000 1.034 75 V CA -0.864 61.495 62.300 0.098 0.000 0.865 75 V CB 1.709 33.570 31.823 0.063 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 5.063 126.350 121.223 0.107 0.000 2.322 76 L HA 0.730 5.080 4.340 0.017 0.000 0.279 76 L C -0.683 176.241 176.870 0.090 0.000 1.036 76 L CA -0.827 54.081 54.840 0.112 0.000 0.807 76 L CB 1.867 43.968 42.059 0.070 0.000 1.226 76 L HN 0.314 nan 8.230 nan 0.000 0.433 77 V N 1.675 121.650 119.914 0.102 0.000 2.531 77 V HA 0.912 5.042 4.120 0.017 0.000 0.301 77 V C 0.247 176.336 176.094 -0.008 0.000 1.034 77 V CA -0.217 62.109 62.300 0.044 0.000 0.865 77 V CB 1.510 33.378 31.823 0.074 0.000 0.995 77 V HN 1.012 nan 8.190 nan 0.000 0.424 78 G N 5.061 113.848 108.800 -0.022 0.000 2.490 78 G HA2 0.559 4.530 3.960 0.017 0.000 0.308 78 G HA3 0.559 4.530 3.960 0.017 0.000 0.308 78 G C -3.250 171.635 174.900 -0.025 0.000 1.286 78 G CA -0.646 44.435 45.100 -0.032 0.000 0.825 78 G HN 0.418 nan 8.290 nan 0.000 0.479 79 P HA 0.290 nan 4.420 nan 0.000 0.247 79 P C -0.439 176.855 177.300 -0.010 0.000 1.756 79 P CA 0.239 63.330 63.100 -0.015 0.000 1.117 79 P CB 0.621 32.316 31.700 -0.010 0.000 1.869 80 T N 2.922 117.468 114.554 -0.013 0.000 2.856 80 T HA 0.510 4.871 4.350 0.017 0.000 0.283 80 T C -1.766 172.926 174.700 -0.013 0.000 1.008 80 T CA -2.264 59.829 62.100 -0.012 0.000 0.997 80 T CB 1.194 70.054 68.868 -0.012 0.000 0.992 80 T HN 0.002 nan 8.240 nan 0.000 0.454 81 P HA 0.287 nan 4.420 nan 0.000 0.241 81 P C 0.132 177.425 177.300 -0.012 0.000 1.191 81 P CA 0.468 63.562 63.100 -0.011 0.000 0.771 81 P CB -0.054 31.640 31.700 -0.010 0.000 0.929 82 T N -0.983 113.563 114.554 -0.013 0.000 2.982 82 T HA 0.355 4.716 4.350 0.017 0.000 0.321 82 T C -0.509 174.182 174.700 -0.014 0.000 1.229 82 T CA -0.772 61.321 62.100 -0.013 0.000 1.044 82 T CB 0.762 69.623 68.868 -0.013 0.000 1.184 82 T HN -0.300 nan 8.240 nan 0.000 0.477 83 N N 1.977 120.669 118.700 -0.014 0.000 2.468 83 N HA 0.330 5.080 4.740 0.017 0.000 0.265 83 N C -0.728 174.774 175.510 -0.013 0.000 1.199 83 N CA 0.297 53.339 53.050 -0.014 0.000 0.928 83 N CB 0.698 39.176 38.487 -0.015 0.000 1.059 83 N HN 0.542 nan 8.380 nan 0.000 0.467 84 I N 3.354 123.917 120.570 -0.012 0.000 2.436 84 I HA 0.284 4.465 4.170 0.017 0.000 0.289 84 I C -0.314 175.797 176.117 -0.010 0.000 1.010 84 I CA -0.693 60.599 61.300 -0.012 0.000 1.098 84 I CB 1.728 39.719 38.000 -0.014 0.000 1.266 84 I HN 0.165 nan 8.210 nan 0.000 0.434 85 I N 5.440 126.003 120.570 -0.012 0.000 2.312 85 I HA 0.416 4.596 4.170 0.017 0.000 0.290 85 I C 0.807 176.918 176.117 -0.011 0.000 1.008 85 I CA -0.107 61.187 61.300 -0.010 0.000 1.226 85 I CB 0.631 38.623 38.000 -0.013 0.000 1.371 85 I HN 0.615 nan 8.210 nan 0.000 0.468 86 G N 5.516 114.313 108.800 -0.006 0.000 2.531 86 G HA2 0.409 4.379 3.960 0.017 0.000 0.313 86 G HA3 0.409 4.379 3.960 0.017 0.000 0.313 86 G C 0.875 175.772 174.900 -0.005 0.000 1.238 86 G CA -0.542 44.554 45.100 -0.007 0.000 0.994 86 G HN 0.570 nan 8.290 nan 0.000 0.493 87 R N 0.106 120.603 120.500 -0.005 0.000 2.105 87 R HA -0.164 4.186 4.340 0.017 0.000 0.239 87 R C 2.518 178.819 176.300 0.001 0.000 1.135 87 R CA 1.596 57.694 56.100 -0.003 0.000 0.967 87 R CB -0.235 30.064 30.300 -0.002 0.000 0.861 87 R HN 0.737 nan 8.270 nan 0.000 0.442 88 N N 1.348 120.052 118.700 0.006 0.000 2.137 88 N HA -0.224 4.527 4.740 0.017 0.000 0.190 88 N C 1.550 177.066 175.510 0.011 0.000 1.017 88 N CA 1.689 54.746 53.050 0.011 0.000 0.859 88 N CB -0.359 38.138 38.487 0.017 0.000 1.002 88 N HN 0.311 nan 8.380 nan 0.000 0.428 89 L N -0.330 120.898 121.223 0.008 0.000 2.408 89 L HA 0.218 4.568 4.340 0.017 0.000 0.215 89 L C 2.472 179.341 176.870 -0.001 0.000 1.081 89 L CA -0.032 54.813 54.840 0.008 0.000 0.840 89 L CB -0.083 41.981 42.059 0.009 0.000 1.002 89 L HN 0.020 nan 8.230 nan 0.000 0.468 90 L N 0.043 121.261 121.223 -0.008 0.000 2.093 90 L HA -0.166 4.184 4.340 0.017 0.000 0.208 90 L C 2.796 179.656 176.870 -0.017 0.000 1.085 90 L CA 1.857 56.686 54.840 -0.019 0.000 0.755 90 L CB -0.795 41.252 42.059 -0.021 0.000 0.904 90 L HN 0.436 nan 8.230 nan 0.000 0.435 91 T N -3.484 111.066 114.554 -0.006 0.000 2.833 91 T HA -0.228 4.132 4.350 0.017 0.000 0.269 91 T C 1.716 176.419 174.700 0.005 0.000 1.054 91 T CA 0.959 63.058 62.100 -0.001 0.000 1.135 91 T CB -0.283 68.587 68.868 0.003 0.000 0.869 91 T HN 0.384 nan 8.240 nan 0.000 0.466 92 Q N 0.921 120.727 119.800 0.009 0.000 2.291 92 Q HA 0.118 4.468 4.340 0.017 0.000 0.205 92 Q C 2.206 178.226 176.000 0.033 0.000 0.970 92 Q CA 1.204 57.019 55.803 0.021 0.000 0.876 92 Q CB -0.409 28.344 28.738 0.024 0.000 0.935 92 Q HN 0.862 nan 8.270 nan 0.000 0.455 93 I N -4.708 115.871 120.570 0.015 0.000 3.976 93 I HA 0.427 4.608 4.170 0.017 0.000 0.337 93 I C 0.754 176.858 176.117 -0.021 0.000 1.359 93 I CA 0.312 61.621 61.300 0.015 0.000 1.098 93 I CB 0.308 38.265 38.000 -0.071 0.000 1.027 93 I HN 0.108 nan 8.210 nan 0.000 0.394 94 G N 1.522 110.318 108.800 -0.007 0.000 2.147 94 G HA2 -0.310 3.661 3.960 0.017 0.000 0.244 94 G HA3 -0.310 3.661 3.960 0.017 0.000 0.244 94 G C 0.267 175.150 174.900 -0.027 0.000 1.005 94 G CA 0.090 45.187 45.100 -0.005 0.000 0.713 94 G HN 0.590 nan 8.290 nan 0.000 0.515 95 C N 2.360 121.634 119.300 -0.044 0.000 2.629 95 C HA 0.679 5.149 4.460 0.017 0.000 0.410 95 C C 1.352 176.327 174.990 -0.025 0.000 1.339 95 C CA 0.736 59.725 59.018 -0.048 0.000 1.810 95 C CB -0.911 26.795 27.740 -0.056 0.000 2.549 95 C HN 0.985 nan 8.230 nan 0.000 0.589 96 T N 4.836 119.379 114.554 -0.020 0.000 2.932 96 T HA 0.619 4.980 4.350 0.017 0.000 0.289 96 T C -0.651 174.050 174.700 0.002 0.000 1.039 96 T CA -0.844 61.252 62.100 -0.008 0.000 1.024 96 T CB 1.045 69.907 68.868 -0.009 0.000 1.090 96 T HN 0.584 nan 8.240 nan 0.000 0.496 97 L N 2.150 123.387 121.223 0.023 0.000 2.292 97 L HA 0.526 4.876 4.340 0.017 0.000 0.284 97 L C -0.374 176.544 176.870 0.080 0.000 1.065 97 L CA -0.751 54.124 54.840 0.060 0.000 0.806 97 L CB 0.847 42.964 42.059 0.097 0.000 1.175 97 L HN 0.726 nan 8.230 nan 0.000 0.431 98 N N 3.311 122.070 118.700 0.099 0.000 2.249 98 N HA 0.763 5.514 4.740 0.017 0.000 0.296 98 N C -1.097 174.526 175.510 0.188 0.000 1.051 98 N CA -0.477 52.608 53.050 0.058 0.000 0.815 98 N CB 2.086 40.577 38.487 0.006 0.000 1.487 98 N HN 0.419 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.932 119.950 -0.030 0.000 2.286 99 F HA 0.000 4.537 4.527 0.016 0.000 0.279 99 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574