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 1k2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRDLM TQIGATLNF 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 0.520 120.333 119.800 0.021 0.000 2.312 2 Q HA 0.707 5.046 4.340 -0.002 0.000 0.263 2 Q C -1.142 174.871 176.000 0.022 0.000 0.995 2 Q CA -0.708 55.105 55.803 0.017 0.000 0.853 2 Q CB 1.165 29.916 28.738 0.023 0.000 1.300 2 Q HN 0.383 nan 8.270 nan 0.000 0.448 3 I N 3.692 124.270 120.570 0.013 0.000 2.418 3 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 3 I C 0.259 176.379 176.117 0.004 0.000 1.008 3 I CA -0.836 60.474 61.300 0.017 0.000 1.104 3 I CB 1.930 39.934 38.000 0.007 0.000 1.264 3 I HN 0.725 nan 8.210 nan 0.000 0.438 4 T N 3.475 118.043 114.554 0.023 0.000 2.816 4 T HA 0.467 4.816 4.350 -0.002 0.000 0.282 4 T C 0.472 175.131 174.700 -0.069 0.000 0.993 4 T CA -0.587 61.494 62.100 -0.032 0.000 0.994 4 T CB 1.297 70.204 68.868 0.064 0.000 1.025 4 T HN 0.482 nan 8.240 nan 0.000 0.529 5 L N 0.105 121.196 121.223 -0.219 0.000 2.872 5 L HA 0.320 4.659 4.340 -0.002 0.000 0.245 5 L C 1.173 177.962 176.870 -0.135 0.000 1.211 5 L CA -0.589 54.152 54.840 -0.165 0.000 1.013 5 L CB -0.386 41.560 42.059 -0.187 0.000 1.326 5 L HN 0.767 nan 8.230 nan 0.000 0.525 6 W N 0.527 121.821 121.300 -0.010 0.000 2.358 6 W HA -0.078 4.581 4.660 -0.001 0.000 0.303 6 W C 1.323 177.836 176.519 -0.010 0.000 1.208 6 W CA 0.433 57.772 57.345 -0.010 0.000 1.274 6 W CB 0.263 29.719 29.460 -0.007 0.000 1.138 6 W HN -0.064 nan 8.180 nan 0.000 0.515 7 K N 0.265 120.800 120.400 0.225 0.000 2.306 7 K HA 0.345 4.664 4.320 -0.002 0.000 0.236 7 K C -0.194 176.444 176.600 0.065 0.000 1.013 7 K CA -1.143 55.217 56.287 0.123 0.000 0.857 7 K CB 0.761 33.325 32.500 0.106 0.000 1.214 7 K HN -0.174 nan 8.250 nan 0.000 0.449 8 R N 2.207 122.732 120.500 0.041 0.000 2.538 8 R HA 0.033 4.372 4.340 -0.002 0.000 0.282 8 R C -1.826 174.485 176.300 0.019 0.000 1.009 8 R CA -0.978 55.133 56.100 0.019 0.000 1.063 8 R CB -0.125 30.183 30.300 0.013 0.000 0.945 8 R HN 0.261 nan 8.270 nan 0.000 0.414 9 P HA 0.059 nan 4.420 nan 0.000 0.244 9 P C -0.689 176.614 177.300 0.005 0.000 1.769 9 P CA 0.209 63.313 63.100 0.006 0.000 1.102 9 P CB 0.125 31.822 31.700 -0.006 0.000 1.937 10 L N 3.436 124.665 121.223 0.011 0.000 2.292 10 L HA 0.470 4.809 4.340 -0.002 0.000 0.284 10 L C 0.887 177.764 176.870 0.011 0.000 1.065 10 L CA -0.812 54.034 54.840 0.009 0.000 0.806 10 L CB 1.498 43.563 42.059 0.010 0.000 1.175 10 L HN 0.131 nan 8.230 nan 0.000 0.431 11 V N -0.689 119.231 119.914 0.009 0.000 3.102 11 V HA 0.612 4.731 4.120 -0.002 0.000 0.312 11 V C -0.105 175.997 176.094 0.013 0.000 1.135 11 V CA -0.681 61.627 62.300 0.014 0.000 1.022 11 V CB 1.855 33.686 31.823 0.014 0.000 1.056 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 3.843 118.407 114.554 0.017 0.000 2.845 12 T HA 0.722 5.071 4.350 -0.002 0.000 0.288 12 T C -0.057 174.652 174.700 0.016 0.000 0.980 12 T CA 0.051 62.159 62.100 0.013 0.000 1.071 12 T CB 0.615 69.491 68.868 0.013 0.000 0.941 12 T HN 0.910 nan 8.240 nan 0.000 0.487 13 I N -0.329 120.246 120.570 0.009 0.000 3.002 13 I HA 0.793 4.962 4.170 -0.002 0.000 0.310 13 I C -0.726 175.393 176.117 0.002 0.000 1.087 13 I CA -1.328 59.977 61.300 0.009 0.000 1.017 13 I CB 2.299 40.302 38.000 0.005 0.000 1.226 13 I HN 0.362 nan 8.210 nan 0.000 0.443 14 K N 4.461 124.862 120.400 0.002 0.000 2.463 14 K HA 0.697 5.016 4.320 -0.002 0.000 0.255 14 K C -1.893 174.700 176.600 -0.012 0.000 0.942 14 K CA -0.647 55.636 56.287 -0.006 0.000 0.814 14 K CB 2.156 34.654 32.500 -0.003 0.000 1.122 14 K HN 0.828 nan 8.250 nan 0.000 0.425 15 I N 2.626 123.182 120.570 -0.023 0.000 2.692 15 I HA 0.376 4.545 4.170 -0.002 0.000 0.293 15 I C 0.337 176.424 176.117 -0.050 0.000 1.200 15 I CA -0.011 61.267 61.300 -0.036 0.000 1.036 15 I CB 1.866 39.840 38.000 -0.043 0.000 1.258 15 I HN 0.881 nan 8.210 nan 0.000 0.421 16 G N 4.627 113.392 108.800 -0.058 0.000 2.321 16 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.287 16 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.287 16 G C 1.033 175.906 174.900 -0.046 0.000 1.018 16 G CA 0.592 45.652 45.100 -0.066 0.000 0.855 16 G HN 2.127 nan 8.290 nan 0.000 0.507 17 G N -2.186 106.595 108.800 -0.032 0.000 2.148 17 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.254 17 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.254 17 G C 0.134 175.021 174.900 -0.022 0.000 0.981 17 G CA 1.110 46.195 45.100 -0.023 0.000 0.670 17 G HN 1.198 nan 8.290 nan 0.000 0.528 18 Q N -0.720 119.064 119.800 -0.027 0.000 2.377 18 Q HA 0.707 5.045 4.340 -0.002 0.000 0.271 18 Q C -0.138 175.851 176.000 -0.019 0.000 1.077 18 Q CA -0.875 54.914 55.803 -0.023 0.000 0.820 18 Q CB 2.144 30.865 28.738 -0.029 0.000 1.347 18 Q HN 0.253 nan 8.270 nan 0.000 0.444 19 L N 2.271 123.486 121.223 -0.014 0.000 2.289 19 L HA 0.543 4.882 4.340 -0.002 0.000 0.285 19 L C -0.365 176.499 176.870 -0.010 0.000 1.049 19 L CA -0.261 54.573 54.840 -0.010 0.000 0.804 19 L CB 0.991 43.047 42.059 -0.006 0.000 1.195 19 L HN 0.515 nan 8.230 nan 0.000 0.428 20 K N 1.953 122.348 120.400 -0.008 0.000 2.495 20 K HA 0.471 4.790 4.320 -0.002 0.000 0.268 20 K C -1.319 175.279 176.600 -0.004 0.000 1.008 20 K CA -1.013 55.268 56.287 -0.009 0.000 0.882 20 K CB 2.197 34.689 32.500 -0.013 0.000 1.443 20 K HN 0.291 nan 8.250 nan 0.000 0.447 21 E N 0.826 121.024 120.200 -0.004 0.000 2.175 21 E HA 0.568 4.917 4.350 -0.002 0.000 0.278 21 E C -1.101 175.498 176.600 -0.002 0.000 0.969 21 E CA -0.552 55.848 56.400 -0.000 0.000 0.796 21 E CB 1.896 31.596 29.700 0.001 0.000 1.104 21 E HN 0.643 nan 8.360 nan 0.000 0.395 22 A N 2.655 125.474 122.820 -0.000 0.000 2.454 22 A HA 0.592 4.910 4.320 -0.002 0.000 0.302 22 A C -1.265 176.318 177.584 -0.002 0.000 1.079 22 A CA -0.746 51.289 52.037 -0.003 0.000 0.731 22 A CB 1.178 20.177 19.000 -0.003 0.000 1.299 22 A HN 0.450 nan 8.150 nan 0.000 0.413 23 L N 1.881 123.101 121.223 -0.005 0.000 2.264 23 L HA 0.516 4.855 4.340 -0.002 0.000 0.289 23 L C -0.741 176.123 176.870 -0.009 0.000 1.044 23 L CA -0.214 54.622 54.840 -0.006 0.000 0.807 23 L CB 0.637 42.692 42.059 -0.008 0.000 1.192 23 L HN 0.594 nan 8.230 nan 0.000 0.425 24 L N 5.154 126.371 121.223 -0.010 0.000 2.385 24 L HA 0.238 4.577 4.340 -0.002 0.000 0.281 24 L C -0.359 176.501 176.870 -0.017 0.000 1.106 24 L CA 0.039 54.870 54.840 -0.015 0.000 0.856 24 L CB 0.200 42.248 42.059 -0.018 0.000 1.186 24 L HN 0.603 nan 8.230 nan 0.000 0.453 25 D N 2.074 122.464 120.400 -0.017 0.000 2.461 25 D HA 0.102 4.741 4.640 -0.002 0.000 0.240 25 D C 1.217 177.506 176.300 -0.019 0.000 1.094 25 D CA -0.368 53.620 54.000 -0.019 0.000 0.868 25 D CB 1.468 42.257 40.800 -0.019 0.000 1.062 25 D HN 0.577 nan 8.370 nan 0.000 0.530 26 T N -0.201 114.341 114.554 -0.020 0.000 3.007 26 T HA 0.011 4.360 4.350 -0.002 0.000 0.270 26 T C 1.608 176.298 174.700 -0.017 0.000 1.107 26 T CA 0.632 62.722 62.100 -0.016 0.000 1.118 26 T CB 0.085 68.945 68.868 -0.014 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.462 109.249 108.800 -0.023 0.000 3.141 27 G HA2 0.533 4.492 3.960 -0.002 0.000 0.218 27 G HA3 0.533 4.492 3.960 -0.002 0.000 0.218 27 G C 0.341 175.225 174.900 -0.026 0.000 1.170 27 G CA -0.021 45.064 45.100 -0.025 0.000 0.769 27 G HN 0.797 nan 8.290 nan 0.000 0.546 28 A N 0.309 123.116 122.820 -0.021 0.000 2.271 28 A HA 0.545 4.864 4.320 -0.002 0.000 0.317 28 A C 0.602 178.179 177.584 -0.010 0.000 1.245 28 A CA -0.530 51.495 52.037 -0.019 0.000 0.857 28 A CB 0.951 19.941 19.000 -0.017 0.000 1.175 28 A HN 0.056 nan 8.150 nan 0.000 0.512 29 D N 0.966 121.361 120.400 -0.007 0.000 2.183 29 D HA -0.035 4.604 4.640 -0.002 0.000 0.203 29 D C -0.046 176.259 176.300 0.008 0.000 0.969 29 D CA 1.372 55.373 54.000 0.002 0.000 0.842 29 D CB 0.330 41.133 40.800 0.006 0.000 0.957 29 D HN 0.631 nan 8.370 nan 0.000 0.484 30 D N -0.272 120.133 120.400 0.008 0.000 2.467 30 D HA 0.275 4.914 4.640 -0.002 0.000 0.245 30 D C -0.274 176.034 176.300 0.013 0.000 1.038 30 D CA -0.313 53.697 54.000 0.017 0.000 1.038 30 D CB 1.447 42.263 40.800 0.026 0.000 1.278 30 D HN -0.279 nan 8.370 nan 0.000 0.564 31 T N 0.448 115.014 114.554 0.021 0.000 2.771 31 T HA 0.412 4.761 4.350 -0.002 0.000 0.281 31 T C -0.586 174.127 174.700 0.022 0.000 0.982 31 T CA -0.531 61.580 62.100 0.017 0.000 0.978 31 T CB 1.221 70.101 68.868 0.019 0.000 0.930 31 T HN 0.108 nan 8.240 nan 0.000 0.447 32 V N 6.139 126.061 119.914 0.012 0.000 2.483 32 V HA 0.579 4.698 4.120 -0.002 0.000 0.297 32 V C -1.304 174.792 176.094 0.003 0.000 1.027 32 V CA -0.899 61.408 62.300 0.013 0.000 0.855 32 V CB 0.978 32.806 31.823 0.009 0.000 0.995 32 V HN 0.705 nan 8.190 nan 0.000 0.424 33 I N 5.724 126.294 120.570 0.001 0.000 2.493 33 I HA 0.423 4.592 4.170 -0.002 0.000 0.298 33 I C 0.558 176.664 176.117 -0.018 0.000 0.998 33 I CA -0.597 60.695 61.300 -0.013 0.000 1.137 33 I CB 1.860 39.845 38.000 -0.024 0.000 1.310 33 I HN 0.856 nan 8.210 nan 0.000 0.445 34 E N 3.455 123.642 120.200 -0.021 0.000 2.508 34 E HA -0.109 4.239 4.350 -0.002 0.000 0.266 34 E C -0.193 176.387 176.600 -0.033 0.000 1.010 34 E CA -0.354 56.032 56.400 -0.023 0.000 0.955 34 E CB 0.541 30.228 29.700 -0.022 0.000 0.946 34 E HN 0.436 nan 8.360 nan 0.000 0.454 35 E N 3.110 123.290 120.200 -0.033 0.000 2.694 35 E HA -0.058 4.291 4.350 -0.002 0.000 0.250 35 E C -0.555 176.016 176.600 -0.049 0.000 0.963 35 E CA 0.852 57.225 56.400 -0.044 0.000 0.949 35 E CB 0.052 29.728 29.700 -0.039 0.000 0.911 35 E HN 0.542 nan 8.360 nan 0.000 0.500 36 M N 1.676 121.237 119.600 -0.066 0.000 2.413 36 M HA 0.385 4.864 4.480 -0.002 0.000 0.287 36 M C -0.961 175.285 176.300 -0.090 0.000 1.186 36 M CA -0.729 54.527 55.300 -0.072 0.000 0.927 36 M CB 1.941 34.492 32.600 -0.081 0.000 1.715 36 M HN 0.049 nan 8.290 nan 0.000 0.478 37 S N 2.835 118.494 115.700 -0.070 0.000 4.120 37 S HA 0.299 4.768 4.470 -0.002 0.000 0.215 37 S C -0.292 174.258 174.600 -0.083 0.000 1.347 37 S CA -0.492 57.674 58.200 -0.057 0.000 0.889 37 S CB -1.004 62.180 63.200 -0.027 0.000 1.585 37 S HN 0.495 nan 8.310 nan 0.000 0.447 38 L N 5.116 126.238 121.223 -0.169 0.000 2.367 38 L HA 0.404 4.743 4.340 -0.002 0.000 0.275 38 L C -1.695 175.098 176.870 -0.127 0.000 1.129 38 L CA -1.576 53.097 54.840 -0.279 0.000 0.839 38 L CB 0.216 41.856 42.059 -0.698 0.000 1.133 38 L HN 0.230 nan 8.230 nan 0.000 0.453 39 P HA 0.550 nan 4.420 nan 0.000 0.276 39 P C -0.385 177.036 177.300 0.201 0.000 1.261 39 P CA -0.110 63.044 63.100 0.091 0.000 0.800 39 P CB 1.165 32.895 31.700 0.051 0.000 1.066 40 G N -0.455 108.501 108.800 0.259 0.000 2.612 40 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.686 40 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.686 40 G C -0.911 174.217 174.900 0.380 0.000 1.274 40 G CA -0.834 44.439 45.100 0.287 0.000 0.849 40 G HN 0.709 nan 8.290 nan 0.000 0.595 41 R N -0.550 120.082 120.500 0.220 0.000 2.553 41 R HA 0.730 5.069 4.340 -0.002 0.000 0.263 41 R C 0.076 176.402 176.300 0.043 0.000 1.066 41 R CA -0.050 56.109 56.100 0.099 0.000 1.135 41 R CB 0.891 31.125 30.300 -0.110 0.000 1.148 41 R HN 0.885 nan 8.270 nan 0.000 0.558 42 W N -0.106 121.032 121.300 -0.270 0.000 2.961 42 W HA 0.423 5.082 4.660 -0.001 0.000 0.368 42 W C -1.681 174.695 176.519 -0.238 0.000 1.213 42 W CA -0.938 56.150 57.345 -0.430 0.000 1.173 42 W CB 0.349 29.266 29.460 -0.905 0.000 1.487 42 W HN 0.483 nan 8.180 nan 0.000 0.585 43 K N 0.387 120.817 120.400 0.050 0.000 2.464 43 K HA 0.625 4.944 4.320 -0.002 0.000 0.253 43 K C -3.054 173.710 176.600 0.273 0.000 0.933 43 K CA -1.901 54.365 56.287 -0.035 0.000 0.801 43 K CB 2.642 35.101 32.500 -0.068 0.000 1.271 43 K HN -0.147 nan 8.250 nan 0.000 0.430 44 P HA 0.070 nan 4.420 nan 0.000 0.268 44 P C -1.299 176.089 177.300 0.146 0.000 1.205 44 P CA -0.229 63.049 63.100 0.297 0.000 0.771 44 P CB 0.647 32.480 31.700 0.222 0.000 0.858 45 K N 2.293 122.769 120.400 0.126 0.000 2.532 45 K HA 0.644 4.963 4.320 -0.002 0.000 0.265 45 K C -1.559 175.099 176.600 0.098 0.000 0.948 45 K CA -0.737 55.606 56.287 0.094 0.000 0.842 45 K CB 1.587 34.141 32.500 0.089 0.000 1.392 45 K HN 0.324 nan 8.250 nan 0.000 0.436 46 M N 4.811 124.476 119.600 0.109 0.000 2.253 46 M HA 0.473 4.952 4.480 -0.002 0.000 0.314 46 M C -0.955 175.514 176.300 0.281 0.000 1.019 46 M CA -0.819 54.582 55.300 0.169 0.000 0.932 46 M CB 1.567 34.225 32.600 0.097 0.000 1.606 46 M HN 0.578 nan 8.290 nan 0.000 0.430 47 I N 0.241 120.979 120.570 0.279 0.000 2.569 47 I HA 1.021 5.190 4.170 -0.002 0.000 0.296 47 I C -0.270 175.835 176.117 -0.021 0.000 1.028 47 I CA -0.677 60.726 61.300 0.172 0.000 1.082 47 I CB 1.979 40.014 38.000 0.058 0.000 1.264 47 I HN 0.650 nan 8.210 nan 0.000 0.429 48 G N 2.260 110.771 108.800 -0.483 0.000 2.600 48 G HA2 0.871 4.830 3.960 -0.002 0.000 0.303 48 G HA3 0.871 4.830 3.960 -0.002 0.000 0.303 48 G C -0.738 173.831 174.900 -0.552 0.000 1.253 48 G CA -0.566 43.865 45.100 -1.116 0.000 0.974 48 G HN 1.137 nan 8.290 nan 0.000 0.483 49 G N -1.216 107.304 108.800 -0.466 0.000 2.510 49 G HA2 0.406 4.365 3.960 -0.002 0.000 0.277 49 G HA3 0.406 4.365 3.960 -0.002 0.000 0.277 49 G C -1.026 173.758 174.900 -0.192 0.000 1.223 49 G CA -0.800 44.151 45.100 -0.248 0.000 0.887 49 G HN 0.568 nan 8.290 nan 0.000 0.485 50 I N 1.999 122.499 120.570 -0.117 0.000 2.752 50 I HA 0.307 4.476 4.170 -0.002 0.000 0.289 50 I C 1.764 177.839 176.117 -0.070 0.000 1.197 50 I CA 2.146 63.399 61.300 -0.078 0.000 1.432 50 I CB -0.021 37.947 38.000 -0.054 0.000 1.359 50 I HN 1.690 nan 8.210 nan 0.000 0.571 51 G N 4.033 112.805 108.800 -0.048 0.000 2.217 51 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.246 51 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.246 51 G C 0.581 175.479 174.900 -0.003 0.000 0.990 51 G CA 0.091 45.178 45.100 -0.022 0.000 0.627 51 G HN 1.617 nan 8.290 nan 0.000 0.522 52 G N -1.415 107.361 108.800 -0.039 0.000 2.250 52 G HA2 0.458 4.417 3.960 -0.002 0.000 0.252 52 G HA3 0.458 4.417 3.960 -0.002 0.000 0.252 52 G C -0.797 174.059 174.900 -0.074 0.000 1.325 52 G CA -0.108 45.026 45.100 0.058 0.000 1.091 52 G HN 1.077 nan 8.290 nan 0.000 0.476 53 F N 0.507 120.459 119.950 0.004 0.000 2.579 53 F HA 0.841 5.367 4.527 -0.002 0.000 0.324 53 F C 0.707 176.510 175.800 0.005 0.000 1.058 53 F CA -0.627 57.376 58.000 0.005 0.000 0.944 53 F CB 2.070 41.074 39.000 0.007 0.000 1.245 53 F HN 0.649 nan 8.300 nan 0.000 0.477 54 I N -0.675 120.011 120.570 0.193 0.000 2.730 54 I HA 0.526 4.695 4.170 -0.002 0.000 0.298 54 I C -1.007 175.178 176.117 0.113 0.000 1.089 54 I CA -1.040 60.327 61.300 0.112 0.000 1.041 54 I CB 2.101 40.132 38.000 0.052 0.000 1.235 54 I HN 0.400 nan 8.210 nan 0.000 0.423 55 K N 4.802 125.248 120.400 0.077 0.000 2.276 55 K HA 0.609 4.928 4.320 -0.002 0.000 0.283 55 K C -0.790 175.830 176.600 0.034 0.000 1.044 55 K CA -0.360 55.965 56.287 0.063 0.000 0.944 55 K CB 1.438 33.968 32.500 0.049 0.000 1.012 55 K HN 0.716 nan 8.250 nan 0.000 0.472 56 V N 0.969 120.905 119.914 0.036 0.000 3.160 56 V HA 0.626 4.745 4.120 -0.002 0.000 0.310 56 V C -0.977 175.105 176.094 -0.020 0.000 1.181 56 V CA -1.271 61.029 62.300 0.001 0.000 1.047 56 V CB 1.814 33.655 31.823 0.029 0.000 1.068 56 V HN 0.758 nan 8.190 nan 0.000 0.441 57 R N 1.482 121.918 120.500 -0.107 0.000 2.338 57 R HA 0.483 4.822 4.340 -0.002 0.000 0.317 57 R C -0.719 175.551 176.300 -0.050 0.000 0.968 57 R CA -0.458 55.516 56.100 -0.209 0.000 0.849 57 R CB 1.881 31.695 30.300 -0.810 0.000 1.128 57 R HN 0.896 nan 8.270 nan 0.000 0.448 58 Q N 3.523 123.346 119.800 0.039 0.000 2.322 58 Q HA 0.194 4.533 4.340 -0.002 0.000 0.256 58 Q C -1.420 174.559 176.000 -0.036 0.000 0.960 58 Q CA -0.370 55.466 55.803 0.054 0.000 0.934 58 Q CB 0.699 29.484 28.738 0.079 0.000 1.200 58 Q HN 0.517 nan 8.270 nan 0.000 0.435 59 Y N 2.451 122.825 120.300 0.123 0.000 2.352 59 Y HA 0.307 4.856 4.550 -0.001 0.000 0.339 59 Y C -0.252 175.695 175.900 0.078 0.000 0.992 59 Y CA -0.786 57.384 58.100 0.117 0.000 1.100 59 Y CB 1.530 40.039 38.460 0.082 0.000 1.192 59 Y HN 0.601 nan 8.280 nan 0.000 0.458 60 D N 2.348 122.869 120.400 0.202 0.000 2.217 60 D HA 0.182 4.821 4.640 -0.002 0.000 0.248 60 D C -0.140 176.231 176.300 0.118 0.000 1.008 60 D CA -0.185 53.892 54.000 0.128 0.000 0.914 60 D CB 1.159 42.010 40.800 0.083 0.000 1.182 60 D HN 0.468 nan 8.370 nan 0.000 0.451 61 Q N -0.107 119.743 119.800 0.083 0.000 2.481 61 Q HA -0.168 4.171 4.340 -0.002 0.000 0.272 61 Q C -0.406 175.632 176.000 0.062 0.000 1.157 61 Q CA 0.616 56.457 55.803 0.064 0.000 0.935 61 Q CB -1.176 27.596 28.738 0.057 0.000 1.338 61 Q HN 0.434 nan 8.270 nan 0.000 0.494 62 I N 1.041 121.651 120.570 0.067 0.000 2.474 62 I HA 0.200 4.369 4.170 -0.002 0.000 0.287 62 I C 1.002 177.134 176.117 0.024 0.000 1.048 62 I CA -0.798 60.526 61.300 0.040 0.000 1.383 62 I CB 0.510 38.528 38.000 0.030 0.000 1.412 62 I HN -0.013 nan 8.210 nan 0.000 0.531 63 I N 7.443 128.021 120.570 0.012 0.000 2.395 63 I HA 0.345 4.514 4.170 -0.002 0.000 0.289 63 I C 0.351 176.470 176.117 0.003 0.000 1.023 63 I CA 0.168 61.475 61.300 0.011 0.000 1.350 63 I CB 0.523 38.529 38.000 0.009 0.000 1.409 63 I HN 0.267 nan 8.210 nan 0.000 0.507 64 I N 5.032 125.609 120.570 0.010 0.000 2.686 64 I HA 0.358 4.527 4.170 -0.002 0.000 0.295 64 I C -0.439 175.690 176.117 0.019 0.000 1.114 64 I CA -0.757 60.547 61.300 0.008 0.000 1.038 64 I CB 2.375 40.380 38.000 0.008 0.000 1.238 64 I HN 0.524 nan 8.210 nan 0.000 0.420 65 E N 6.130 126.341 120.200 0.018 0.000 2.133 65 E HA 0.544 4.893 4.350 -0.002 0.000 0.274 65 E C -1.338 175.286 176.600 0.040 0.000 0.930 65 E CA -0.591 55.828 56.400 0.032 0.000 0.770 65 E CB 1.456 31.167 29.700 0.019 0.000 1.104 65 E HN 0.423 nan 8.360 nan 0.000 0.403 66 I N 3.839 124.449 120.570 0.067 0.000 2.354 66 I HA 0.323 4.492 4.170 -0.002 0.000 0.286 66 I C 0.353 176.535 176.117 0.108 0.000 1.007 66 I CA -0.501 60.836 61.300 0.062 0.000 1.167 66 I CB 1.574 39.596 38.000 0.037 0.000 1.320 66 I HN 0.776 nan 8.210 nan 0.000 0.458 67 A N 4.897 127.768 122.820 0.085 0.000 2.687 67 A HA -0.100 4.219 4.320 -0.002 0.000 0.299 67 A C 1.495 179.184 177.584 0.173 0.000 1.497 67 A CA 0.924 53.028 52.037 0.111 0.000 0.751 67 A CB -1.834 17.229 19.000 0.104 0.000 1.048 67 A HN 1.804 nan 8.150 nan 0.000 0.464 68 G N -2.070 106.785 108.800 0.092 0.000 2.179 68 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 68 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 68 G C -0.023 174.843 174.900 -0.057 0.000 0.977 68 G CA 0.705 45.811 45.100 0.010 0.000 0.641 68 G HN 1.545 nan 8.290 nan 0.000 0.533 69 H N 0.950 120.021 119.070 0.002 0.000 2.519 69 H HA 0.342 4.897 4.556 -0.002 0.000 0.316 69 H C 0.297 175.627 175.328 0.002 0.000 1.065 69 H CA -0.473 55.577 56.048 0.003 0.000 1.264 69 H CB 1.019 30.783 29.762 0.003 0.000 1.413 69 H HN 0.223 nan 8.280 nan 0.000 0.465 70 K N 1.765 122.213 120.400 0.081 0.000 2.270 70 K HA 0.546 4.865 4.320 -0.002 0.000 0.276 70 K C -0.387 176.250 176.600 0.061 0.000 1.023 70 K CA -0.329 55.989 56.287 0.052 0.000 0.955 70 K CB 1.085 33.599 32.500 0.023 0.000 0.975 70 K HN 0.629 nan 8.250 nan 0.000 0.471 71 A N 2.741 125.587 122.820 0.044 0.000 2.606 71 A HA 0.711 5.030 4.320 -0.002 0.000 0.293 71 A C -1.645 175.956 177.584 0.029 0.000 1.082 71 A CA -0.764 51.295 52.037 0.037 0.000 0.685 71 A CB 1.317 20.338 19.000 0.036 0.000 1.284 71 A HN 0.750 nan 8.150 nan 0.000 0.408 72 I N 0.661 121.248 120.570 0.028 0.000 2.610 72 I HA 0.707 4.876 4.170 -0.002 0.000 0.289 72 I C -0.094 176.042 176.117 0.032 0.000 1.163 72 I CA 0.356 61.673 61.300 0.028 0.000 1.044 72 I CB 1.780 39.796 38.000 0.027 0.000 1.251 72 I HN 1.344 nan 8.210 nan 0.000 0.424 73 G N 3.857 112.679 108.800 0.037 0.000 2.435 73 G HA2 0.249 4.208 3.960 -0.002 0.000 0.296 73 G HA3 0.249 4.208 3.960 -0.002 0.000 0.296 73 G C -1.323 173.612 174.900 0.058 0.000 1.240 73 G CA -0.493 44.633 45.100 0.043 0.000 0.872 73 G HN 0.411 nan 8.290 nan 0.000 0.480 74 T N 0.627 115.218 114.554 0.061 0.000 2.794 74 T HA 0.515 4.864 4.350 -0.002 0.000 0.296 74 T C -0.232 174.518 174.700 0.083 0.000 0.949 74 T CA 0.067 62.215 62.100 0.081 0.000 1.101 74 T CB 1.132 70.042 68.868 0.070 0.000 0.905 74 T HN 0.557 nan 8.240 nan 0.000 0.516 75 V N 5.439 125.425 119.914 0.119 0.000 2.588 75 V HA 0.450 4.569 4.120 -0.002 0.000 0.304 75 V C -0.195 175.997 176.094 0.164 0.000 1.042 75 V CA -0.936 61.428 62.300 0.107 0.000 0.877 75 V CB 1.686 33.549 31.823 0.066 0.000 0.996 75 V HN 0.722 nan 8.190 nan 0.000 0.425 76 L N 4.874 126.164 121.223 0.112 0.000 2.309 76 L HA 0.713 5.052 4.340 -0.002 0.000 0.282 76 L C -0.647 176.278 176.870 0.091 0.000 1.036 76 L CA -0.794 54.114 54.840 0.113 0.000 0.806 76 L CB 1.770 43.871 42.059 0.070 0.000 1.220 76 L HN 0.328 nan 8.230 nan 0.000 0.429 77 V N 1.897 121.871 119.914 0.101 0.000 2.487 77 V HA 0.925 5.044 4.120 -0.002 0.000 0.298 77 V C 0.315 176.403 176.094 -0.010 0.000 1.028 77 V CA -0.234 62.090 62.300 0.041 0.000 0.860 77 V CB 1.384 33.243 31.823 0.060 0.000 0.991 77 V HN 1.006 nan 8.190 nan 0.000 0.427 78 G N 4.820 113.609 108.800 -0.018 0.000 2.489 78 G HA2 0.493 4.452 3.960 -0.002 0.000 0.305 78 G HA3 0.493 4.452 3.960 -0.002 0.000 0.305 78 G C -3.100 171.789 174.900 -0.019 0.000 1.311 78 G CA -0.613 44.471 45.100 -0.027 0.000 0.813 78 G HN 0.385 nan 8.290 nan 0.000 0.480 79 P HA 0.155 nan 4.420 nan 0.000 0.232 79 P C 0.254 177.550 177.300 -0.006 0.000 1.738 79 P CA 0.380 63.474 63.100 -0.009 0.000 0.948 79 P CB -0.278 31.419 31.700 -0.004 0.000 1.943 80 T N 2.066 116.615 114.554 -0.008 0.000 2.897 80 T HA 0.262 4.611 4.350 -0.002 0.000 0.294 80 T C -0.878 173.816 174.700 -0.010 0.000 1.004 80 T CA -1.807 60.288 62.100 -0.009 0.000 1.106 80 T CB 0.607 69.470 68.868 -0.009 0.000 0.949 80 T HN 0.110 nan 8.240 nan 0.000 0.520 81 P HA 0.139 nan 4.420 nan 0.000 0.233 81 P C 0.108 177.402 177.300 -0.010 0.000 1.167 81 P CA 0.360 63.454 63.100 -0.010 0.000 0.770 81 P CB 0.221 31.914 31.700 -0.010 0.000 0.837 82 V N -0.317 119.590 119.914 -0.011 0.000 3.077 82 V HA 0.350 4.469 4.120 -0.002 0.000 0.299 82 V C -1.639 174.449 176.094 -0.010 0.000 1.276 82 V CA -1.099 61.195 62.300 -0.010 0.000 0.993 82 V CB 2.238 34.055 31.823 -0.010 0.000 1.076 82 V HN -0.175 nan 8.190 nan 0.000 0.434 83 N N 4.567 123.261 118.700 -0.010 0.000 2.470 83 N HA 0.457 5.196 4.740 -0.002 0.000 0.268 83 N C -0.745 174.761 175.510 -0.008 0.000 1.136 83 N CA 0.308 53.353 53.050 -0.010 0.000 0.961 83 N CB 1.123 39.604 38.487 -0.010 0.000 1.067 83 N HN 0.618 nan 8.380 nan 0.000 0.468 84 I N 3.323 123.888 120.570 -0.008 0.000 2.389 84 I HA 0.274 4.443 4.170 -0.002 0.000 0.288 84 I C -0.288 175.826 176.117 -0.005 0.000 0.999 84 I CA -0.690 60.605 61.300 -0.008 0.000 1.129 84 I CB 1.571 39.564 38.000 -0.011 0.000 1.288 84 I HN 0.177 nan 8.210 nan 0.000 0.444 85 I N 5.804 126.371 120.570 -0.006 0.000 2.304 85 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 85 I C 0.884 176.997 176.117 -0.006 0.000 1.018 85 I CA -0.006 61.291 61.300 -0.004 0.000 1.260 85 I CB 0.566 38.563 38.000 -0.005 0.000 1.390 85 I HN 0.594 nan 8.210 nan 0.000 0.475 86 G N 5.881 114.680 108.800 -0.002 0.000 2.532 86 G HA2 0.350 4.309 3.960 -0.002 0.000 0.291 86 G HA3 0.350 4.309 3.960 -0.002 0.000 0.291 86 G C 0.908 175.807 174.900 -0.002 0.000 1.349 86 G CA -0.498 44.601 45.100 -0.003 0.000 1.038 86 G HN 0.573 nan 8.290 nan 0.000 0.518 87 R N -0.130 120.369 120.500 -0.002 0.000 2.120 87 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 87 R C 2.195 178.496 176.300 0.003 0.000 1.123 87 R CA 1.520 57.620 56.100 -0.001 0.000 0.975 87 R CB -0.161 30.139 30.300 0.000 0.000 0.866 87 R HN 0.766 nan 8.270 nan 0.000 0.446 88 D N 0.863 121.268 120.400 0.008 0.000 2.182 88 D HA -0.202 4.437 4.640 -0.002 0.000 0.201 88 D C 1.676 177.983 176.300 0.012 0.000 0.986 88 D CA 1.267 55.275 54.000 0.013 0.000 0.847 88 D CB -0.145 40.667 40.800 0.020 0.000 0.942 88 D HN 0.298 nan 8.370 nan 0.000 0.467 89 L N -0.902 120.327 121.223 0.010 0.000 2.357 89 L HA 0.183 4.522 4.340 -0.002 0.000 0.211 89 L C 2.797 179.666 176.870 -0.001 0.000 1.075 89 L CA 0.030 54.875 54.840 0.009 0.000 0.830 89 L CB -0.164 41.902 42.059 0.011 0.000 0.996 89 L HN -0.108 nan 8.230 nan 0.000 0.467 90 M N 0.066 119.661 119.600 -0.009 0.000 2.213 90 M HA -0.147 4.332 4.480 -0.002 0.000 0.263 90 M C 2.341 178.627 176.300 -0.023 0.000 1.062 90 M CA 2.130 57.416 55.300 -0.023 0.000 1.105 90 M CB -0.515 32.072 32.600 -0.023 0.000 1.385 90 M HN 0.384 nan 8.290 nan 0.000 0.417 91 T N -1.850 112.698 114.554 -0.010 0.000 2.867 91 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 91 T C 1.637 176.334 174.700 -0.004 0.000 1.057 91 T CA 1.004 63.100 62.100 -0.007 0.000 1.136 91 T CB -0.393 68.475 68.868 -0.000 0.000 0.874 91 T HN 0.476 nan 8.240 nan 0.000 0.466 92 Q N 0.952 120.753 119.800 0.002 0.000 2.230 92 Q HA 0.127 4.466 4.340 -0.002 0.000 0.202 92 Q C 2.258 178.267 176.000 0.015 0.000 0.963 92 Q CA 1.134 56.944 55.803 0.012 0.000 0.866 92 Q CB -0.411 28.339 28.738 0.020 0.000 0.931 92 Q HN 0.835 nan 8.270 nan 0.000 0.452 93 I N -3.985 116.577 120.570 -0.013 0.000 3.875 93 I HA 0.372 4.541 4.170 -0.002 0.000 0.329 93 I C 0.755 176.816 176.117 -0.093 0.000 1.295 93 I CA 0.375 61.645 61.300 -0.051 0.000 1.129 93 I CB -0.115 37.801 38.000 -0.140 0.000 1.008 93 I HN 0.118 nan 8.210 nan 0.000 0.413 94 G N 1.950 110.724 108.800 -0.044 0.000 2.221 94 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.265 94 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.265 94 G C 0.343 175.210 174.900 -0.056 0.000 1.041 94 G CA 0.136 45.214 45.100 -0.037 0.000 0.807 94 G HN 0.954 nan 8.290 nan 0.000 0.502 95 A N 0.146 122.927 122.820 -0.066 0.000 2.409 95 A HA 0.809 5.128 4.320 -0.002 0.000 0.262 95 A C 0.813 178.378 177.584 -0.032 0.000 1.113 95 A CA 1.035 53.036 52.037 -0.061 0.000 0.790 95 A CB 0.517 19.477 19.000 -0.066 0.000 1.046 95 A HN 1.803 nan 8.150 nan 0.000 0.496 96 T N 0.139 114.678 114.554 -0.024 0.000 2.901 96 T HA 0.683 5.031 4.350 -0.002 0.000 0.293 96 T C -0.503 174.201 174.700 0.006 0.000 1.084 96 T CA -0.760 61.334 62.100 -0.009 0.000 1.008 96 T CB 0.968 69.828 68.868 -0.013 0.000 1.170 96 T HN 0.431 nan 8.240 nan 0.000 0.509 97 L N 1.815 123.056 121.223 0.030 0.000 2.295 97 L HA 0.583 4.922 4.340 -0.002 0.000 0.285 97 L C -0.706 176.221 176.870 0.095 0.000 1.035 97 L CA -0.825 54.061 54.840 0.076 0.000 0.806 97 L CB 1.254 43.382 42.059 0.114 0.000 1.214 97 L HN 0.760 nan 8.230 nan 0.000 0.426 98 N N 3.537 122.312 118.700 0.126 0.000 2.260 98 N HA 0.746 5.485 4.740 -0.002 0.000 0.293 98 N C -1.184 174.454 175.510 0.214 0.000 1.058 98 N CA -0.454 52.640 53.050 0.074 0.000 0.824 98 N CB 2.100 40.594 38.487 0.012 0.000 1.551 98 N HN 0.397 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574