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 1cpi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 0.679 120.484 119.800 0.009 0.000 2.322 2 Q HA 0.682 5.021 4.340 -0.001 0.000 0.265 2 Q C -1.216 174.790 176.000 0.011 0.000 0.985 2 Q CA -0.641 55.167 55.803 0.008 0.000 0.849 2 Q CB 1.078 29.826 28.738 0.017 0.000 1.274 2 Q HN 0.372 nan 8.270 nan 0.000 0.449 3 I N 4.030 124.601 120.570 0.002 0.000 2.382 3 I HA 0.277 4.446 4.170 -0.001 0.000 0.286 3 I C 0.351 176.464 176.117 -0.007 0.000 1.002 3 I CA -0.791 60.512 61.300 0.005 0.000 1.135 3 I CB 1.814 39.810 38.000 -0.006 0.000 1.288 3 I HN 0.704 nan 8.210 nan 0.000 0.448 4 T N 3.595 118.156 114.554 0.013 0.000 2.788 4 T HA 0.296 4.646 4.350 -0.001 0.000 0.287 4 T C 0.419 175.073 174.700 -0.077 0.000 1.007 4 T CA -0.592 61.483 62.100 -0.041 0.000 1.005 4 T CB 1.433 70.334 68.868 0.054 0.000 1.012 4 T HN 0.267 nan 8.240 nan 0.000 0.530 5 L N 0.142 121.229 121.223 -0.226 0.000 2.965 5 L HA 0.378 4.717 4.340 -0.001 0.000 0.254 5 L C 1.174 177.954 176.870 -0.149 0.000 1.220 5 L CA -0.673 54.060 54.840 -0.178 0.000 1.023 5 L CB -1.492 40.447 42.059 -0.201 0.000 1.355 5 L HN 0.791 nan 8.230 nan 0.000 0.545 6 W N 0.226 121.518 121.300 -0.013 0.000 2.363 6 W HA -0.121 4.537 4.660 -0.004 0.000 0.296 6 W C 1.059 177.571 176.519 -0.013 0.000 1.212 6 W CA 0.257 57.594 57.345 -0.012 0.000 1.260 6 W CB 0.163 29.617 29.460 -0.009 0.000 1.131 6 W HN 0.154 nan 8.180 nan 0.000 0.530 7 Q N -0.928 118.997 119.800 0.209 0.000 2.378 7 Q HA 0.367 4.706 4.340 -0.001 0.000 0.276 7 Q C -0.266 175.766 176.000 0.055 0.000 1.083 7 Q CA -0.904 54.967 55.803 0.114 0.000 0.856 7 Q CB 1.037 29.835 28.738 0.100 0.000 1.383 7 Q HN -0.127 nan 8.270 nan 0.000 0.458 8 R N 2.090 122.610 120.500 0.033 0.000 2.585 8 R HA 0.082 4.421 4.340 -0.001 0.000 0.275 8 R C -1.873 174.433 176.300 0.010 0.000 1.018 8 R CA -0.905 55.201 56.100 0.011 0.000 1.072 8 R CB -0.050 30.254 30.300 0.007 0.000 0.953 8 R HN 0.385 nan 8.270 nan 0.000 0.419 9 P HA 0.034 nan 4.420 nan 0.000 0.244 9 P C -0.952 176.345 177.300 -0.005 0.000 1.769 9 P CA -0.078 63.019 63.100 -0.005 0.000 1.102 9 P CB 0.219 31.909 31.700 -0.018 0.000 1.937 10 L N 4.049 125.273 121.223 0.002 0.000 2.292 10 L HA 0.371 4.710 4.340 -0.001 0.000 0.284 10 L C 0.573 177.444 176.870 0.001 0.000 1.065 10 L CA -0.336 54.504 54.840 0.000 0.000 0.806 10 L CB 1.653 43.714 42.059 0.003 0.000 1.175 10 L HN 0.186 nan 8.230 nan 0.000 0.431 11 V N -0.344 119.569 119.914 -0.002 0.000 3.160 11 V HA 0.712 4.832 4.120 -0.001 0.000 0.310 11 V C -0.234 175.861 176.094 0.001 0.000 1.181 11 V CA -0.705 61.595 62.300 -0.000 0.000 1.047 11 V CB 1.958 33.778 31.823 -0.005 0.000 1.068 11 V HN 0.634 nan 8.190 nan 0.000 0.441 12 T N 3.796 118.353 114.554 0.006 0.000 2.771 12 T HA 0.710 5.059 4.350 -0.001 0.000 0.291 12 T C -0.022 174.683 174.700 0.008 0.000 0.954 12 T CA 0.072 62.176 62.100 0.006 0.000 1.045 12 T CB 0.464 69.337 68.868 0.009 0.000 0.917 12 T HN 0.926 nan 8.240 nan 0.000 0.484 13 I N 0.164 120.736 120.570 0.004 0.000 2.957 13 I HA 0.794 4.963 4.170 -0.001 0.000 0.310 13 I C -0.378 175.741 176.117 0.003 0.000 1.063 13 I CA -1.500 59.803 61.300 0.006 0.000 1.033 13 I CB 2.145 40.146 38.000 0.002 0.000 1.230 13 I HN 0.384 nan 8.210 nan 0.000 0.447 14 R N 4.073 124.575 120.500 0.004 0.000 2.561 14 R HA 0.779 5.119 4.340 -0.001 0.000 0.297 14 R C -1.888 174.409 176.300 -0.006 0.000 0.969 14 R CA -0.694 55.405 56.100 -0.001 0.000 0.879 14 R CB 2.026 32.327 30.300 0.002 0.000 1.178 14 R HN 0.937 nan 8.270 nan 0.000 0.445 15 I N 2.622 123.183 120.570 -0.016 0.000 2.722 15 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 15 I C 0.242 176.337 176.117 -0.037 0.000 1.267 15 I CA 0.096 61.381 61.300 -0.026 0.000 1.036 15 I CB 2.083 40.064 38.000 -0.033 0.000 1.281 15 I HN 0.886 nan 8.210 nan 0.000 0.423 16 G N 4.700 113.475 108.800 -0.041 0.000 2.283 16 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.280 16 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.280 16 G C 1.086 175.967 174.900 -0.032 0.000 1.029 16 G CA 0.787 45.859 45.100 -0.046 0.000 0.840 16 G HN 2.153 nan 8.290 nan 0.000 0.505 17 G N -1.887 106.900 108.800 -0.022 0.000 2.284 17 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.261 17 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.261 17 G C 0.511 175.402 174.900 -0.015 0.000 0.997 17 G CA 1.184 46.275 45.100 -0.016 0.000 0.621 17 G HN 1.148 nan 8.290 nan 0.000 0.534 18 Q N -0.306 119.481 119.800 -0.021 0.000 2.299 18 Q HA 0.643 4.982 4.340 -0.001 0.000 0.246 18 Q C -0.536 175.455 176.000 -0.015 0.000 0.935 18 Q CA -0.477 55.315 55.803 -0.019 0.000 0.887 18 Q CB 1.703 30.426 28.738 -0.025 0.000 1.223 18 Q HN 0.233 nan 8.270 nan 0.000 0.439 19 L N 2.230 123.446 121.223 -0.011 0.000 2.317 19 L HA 0.429 4.768 4.340 -0.001 0.000 0.281 19 L C -0.440 176.425 176.870 -0.008 0.000 1.024 19 L CA 0.281 55.117 54.840 -0.007 0.000 0.810 19 L CB 1.288 43.344 42.059 -0.004 0.000 1.240 19 L HN 0.511 nan 8.230 nan 0.000 0.427 20 K N 1.671 122.067 120.400 -0.007 0.000 2.469 20 K HA 0.528 4.847 4.320 -0.001 0.000 0.268 20 K C -1.439 175.157 176.600 -0.006 0.000 1.027 20 K CA -1.024 55.257 56.287 -0.009 0.000 0.893 20 K CB 2.190 34.682 32.500 -0.013 0.000 1.460 20 K HN 0.296 nan 8.250 nan 0.000 0.449 21 E N 0.640 120.836 120.200 -0.006 0.000 2.158 21 E HA 0.581 4.930 4.350 -0.001 0.000 0.271 21 E C -1.833 174.763 176.600 -0.007 0.000 0.911 21 E CA -0.410 55.987 56.400 -0.004 0.000 0.767 21 E CB 1.737 31.435 29.700 -0.003 0.000 1.120 21 E HN 0.619 nan 8.360 nan 0.000 0.405 22 A N 3.564 126.380 122.820 -0.006 0.000 2.475 22 A HA 0.614 4.934 4.320 -0.001 0.000 0.301 22 A C -1.679 175.899 177.584 -0.009 0.000 1.059 22 A CA -0.806 51.226 52.037 -0.009 0.000 0.710 22 A CB 1.062 20.056 19.000 -0.009 0.000 1.288 22 A HN 0.590 nan 8.150 nan 0.000 0.408 23 L N 1.774 122.990 121.223 -0.011 0.000 2.290 23 L HA 0.502 4.841 4.340 -0.001 0.000 0.284 23 L C -0.953 175.907 176.870 -0.016 0.000 1.078 23 L CA -0.395 54.437 54.840 -0.013 0.000 0.815 23 L CB 0.607 42.657 42.059 -0.015 0.000 1.162 23 L HN 0.543 nan 8.230 nan 0.000 0.435 24 L N 5.270 126.482 121.223 -0.019 0.000 2.325 24 L HA 0.288 4.627 4.340 -0.001 0.000 0.284 24 L C -0.328 176.528 176.870 -0.024 0.000 1.089 24 L CA 0.355 55.181 54.840 -0.022 0.000 0.836 24 L CB 0.136 42.178 42.059 -0.027 0.000 1.184 24 L HN 0.565 nan 8.230 nan 0.000 0.444 25 D N 1.206 121.592 120.400 -0.023 0.000 2.453 25 D HA 0.179 4.819 4.640 -0.001 0.000 0.238 25 D C 1.161 177.447 176.300 -0.023 0.000 1.088 25 D CA -0.160 53.825 54.000 -0.025 0.000 0.854 25 D CB 1.265 42.050 40.800 -0.025 0.000 1.076 25 D HN 0.615 nan 8.370 nan 0.000 0.533 26 T N -0.155 114.385 114.554 -0.024 0.000 3.072 26 T HA 0.040 4.389 4.350 -0.001 0.000 0.266 26 T C 1.572 176.260 174.700 -0.020 0.000 1.127 26 T CA 0.518 62.607 62.100 -0.019 0.000 1.107 26 T CB 0.111 68.968 68.868 -0.018 0.000 0.910 26 T HN 0.311 nan 8.240 nan 0.000 0.513 27 G N 0.413 109.197 108.800 -0.026 0.000 3.189 27 G HA2 0.549 4.508 3.960 -0.001 0.000 0.225 27 G HA3 0.549 4.508 3.960 -0.001 0.000 0.225 27 G C 0.301 175.183 174.900 -0.030 0.000 1.159 27 G CA -0.039 45.043 45.100 -0.029 0.000 0.763 27 G HN 0.780 nan 8.290 nan 0.000 0.549 28 A N 0.256 123.060 122.820 -0.026 0.000 2.287 28 A HA 0.551 4.871 4.320 -0.001 0.000 0.317 28 A C 0.531 178.105 177.584 -0.017 0.000 1.220 28 A CA -0.499 51.522 52.037 -0.026 0.000 0.835 28 A CB 1.008 19.993 19.000 -0.024 0.000 1.180 28 A HN 0.022 nan 8.150 nan 0.000 0.500 29 D N 0.887 121.277 120.400 -0.017 0.000 2.178 29 D HA -0.030 4.609 4.640 -0.001 0.000 0.202 29 D C 0.057 176.357 176.300 0.000 0.000 0.974 29 D CA 1.539 55.535 54.000 -0.006 0.000 0.841 29 D CB 0.330 41.128 40.800 -0.003 0.000 0.953 29 D HN 0.626 nan 8.370 nan 0.000 0.478 30 D N -0.905 119.494 120.400 -0.002 0.000 2.497 30 D HA 0.269 4.908 4.640 -0.001 0.000 0.243 30 D C -0.367 175.935 176.300 0.003 0.000 1.039 30 D CA -0.365 53.639 54.000 0.006 0.000 1.052 30 D CB 1.446 42.253 40.800 0.012 0.000 1.344 30 D HN -0.286 nan 8.370 nan 0.000 0.553 31 T N 0.509 115.070 114.554 0.012 0.000 2.767 31 T HA 0.471 4.821 4.350 -0.001 0.000 0.284 31 T C -0.277 174.430 174.700 0.012 0.000 0.973 31 T CA -0.485 61.620 62.100 0.009 0.000 0.996 31 T CB 0.900 69.777 68.868 0.014 0.000 0.927 31 T HN 0.043 nan 8.240 nan 0.000 0.456 32 V N 5.495 125.410 119.914 0.002 0.000 2.443 32 V HA 0.498 4.618 4.120 -0.001 0.000 0.293 32 V C -0.368 175.723 176.094 -0.006 0.000 1.021 32 V CA -0.864 61.436 62.300 0.000 0.000 0.848 32 V CB 1.390 33.208 31.823 -0.009 0.000 0.998 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 3.874 125.093 121.223 -0.006 0.000 2.330 33 L HA 0.600 4.939 4.340 -0.001 0.000 0.271 33 L C 0.607 177.465 176.870 -0.021 0.000 1.013 33 L CA -0.755 54.076 54.840 -0.016 0.000 0.816 33 L CB 1.875 43.921 42.059 -0.022 0.000 1.287 33 L HN 0.730 nan 8.230 nan 0.000 0.435 34 E N 0.747 120.933 120.200 -0.023 0.000 2.404 34 E HA 0.021 4.370 4.350 -0.001 0.000 0.261 34 E C -0.440 176.140 176.600 -0.033 0.000 1.074 34 E CA -0.741 55.644 56.400 -0.025 0.000 0.917 34 E CB 0.561 30.248 29.700 -0.022 0.000 0.965 34 E HN 0.351 nan 8.360 nan 0.000 0.433 35 E N 2.189 122.368 120.200 -0.035 0.000 3.379 35 E HA -0.145 4.204 4.350 -0.001 0.000 0.257 35 E C -0.635 175.938 176.600 -0.045 0.000 0.882 35 E CA 1.066 57.440 56.400 -0.042 0.000 0.962 35 E CB -0.205 29.473 29.700 -0.037 0.000 0.900 35 E HN 0.548 nan 8.360 nan 0.000 0.560 36 M N 2.324 121.889 119.600 -0.059 0.000 2.414 36 M HA 0.335 4.814 4.480 -0.001 0.000 0.287 36 M C -1.148 175.101 176.300 -0.085 0.000 1.181 36 M CA -0.596 54.664 55.300 -0.067 0.000 0.933 36 M CB 1.637 34.192 32.600 -0.076 0.000 1.732 36 M HN 0.230 nan 8.290 nan 0.000 0.486 37 N N 3.039 121.700 118.700 -0.065 0.000 2.807 37 N HA 0.395 5.135 4.740 -0.001 0.000 0.259 37 N C -1.346 174.112 175.510 -0.086 0.000 1.149 37 N CA -0.347 52.672 53.050 -0.051 0.000 1.042 37 N CB 0.451 38.931 38.487 -0.011 0.000 1.367 37 N HN 0.586 nan 8.380 nan 0.000 0.516 38 L N 3.850 124.953 121.223 -0.200 0.000 2.349 38 L HA 0.393 4.732 4.340 -0.001 0.000 0.275 38 L C -1.618 175.177 176.870 -0.125 0.000 1.115 38 L CA -1.674 52.993 54.840 -0.288 0.000 0.820 38 L CB 0.706 42.338 42.059 -0.711 0.000 1.135 38 L HN 0.343 nan 8.230 nan 0.000 0.445 39 P HA 0.427 nan 4.420 nan 0.000 0.278 39 P C -0.271 177.114 177.300 0.140 0.000 1.238 39 P CA -0.010 63.131 63.100 0.068 0.000 0.794 39 P CB 1.594 33.318 31.700 0.039 0.000 0.955 40 G N -0.865 108.091 108.800 0.260 0.000 2.326 40 G HA2 0.426 4.385 3.960 -0.001 0.000 0.413 40 G HA3 0.426 4.385 3.960 -0.001 0.000 0.413 40 G C -1.154 173.987 174.900 0.402 0.000 1.444 40 G CA -0.359 44.941 45.100 0.332 0.000 1.002 40 G HN 0.582 nan 8.290 nan 0.000 0.649 41 K N 0.202 120.732 120.400 0.217 0.000 2.144 41 K HA 0.811 5.130 4.320 -0.001 0.000 0.270 41 K C 0.209 176.801 176.600 -0.014 0.000 1.005 41 K CA 0.265 56.562 56.287 0.017 0.000 0.932 41 K CB 0.856 33.326 32.500 -0.049 0.000 1.021 41 K HN 1.704 nan 8.250 nan 0.000 0.462 42 W N -1.796 119.348 121.300 -0.260 0.000 3.032 42 W HA 0.778 5.438 4.660 0.001 0.000 0.341 42 W C -0.441 175.927 176.519 -0.252 0.000 1.202 42 W CA -0.757 56.307 57.345 -0.469 0.000 1.132 42 W CB 0.576 29.435 29.460 -1.002 0.000 1.465 42 W HN 0.820 nan 8.180 nan 0.000 0.576 43 K N 2.146 122.628 120.400 0.136 0.000 2.324 43 K HA 0.663 4.982 4.320 -0.001 0.000 0.253 43 K C -2.921 173.862 176.600 0.305 0.000 0.932 43 K CA -1.656 54.684 56.287 0.089 0.000 0.799 43 K CB 1.391 33.902 32.500 0.018 0.000 1.154 43 K HN 0.361 nan 8.250 nan 0.000 0.425 44 P HA 0.351 nan 4.420 nan 0.000 0.277 44 P C -1.084 176.297 177.300 0.135 0.000 1.240 44 P CA -0.063 63.207 63.100 0.284 0.000 0.798 44 P CB 0.846 32.709 31.700 0.271 0.000 0.979 45 K N 0.819 121.279 120.400 0.101 0.000 2.607 45 K HA 0.661 4.980 4.320 -0.001 0.000 0.287 45 K C -1.479 175.173 176.600 0.085 0.000 0.996 45 K CA -1.000 55.336 56.287 0.081 0.000 0.876 45 K CB 1.294 33.838 32.500 0.074 0.000 1.496 45 K HN 0.261 nan 8.250 nan 0.000 0.415 46 M N 2.492 122.158 119.600 0.110 0.000 2.321 46 M HA 0.514 4.993 4.480 -0.001 0.000 0.315 46 M C -0.968 175.492 176.300 0.265 0.000 1.052 46 M CA -0.834 54.574 55.300 0.180 0.000 0.936 46 M CB 1.899 34.602 32.600 0.173 0.000 1.639 46 M HN 0.687 nan 8.290 nan 0.000 0.433 47 I N -0.525 120.174 120.570 0.216 0.000 2.785 47 I HA 1.060 5.230 4.170 -0.001 0.000 0.302 47 I C -0.254 175.731 176.117 -0.220 0.000 1.069 47 I CA -0.701 60.636 61.300 0.060 0.000 1.045 47 I CB 2.126 40.123 38.000 -0.005 0.000 1.236 47 I HN 0.660 nan 8.210 nan 0.000 0.429 48 G N 1.507 109.881 108.800 -0.711 0.000 3.015 48 G HA2 0.895 4.854 3.960 -0.001 0.000 0.281 48 G HA3 0.895 4.854 3.960 -0.001 0.000 0.281 48 G C -0.795 173.752 174.900 -0.588 0.000 1.386 48 G CA -0.593 43.799 45.100 -1.181 0.000 0.959 48 G HN 1.182 nan 8.290 nan 0.000 0.522 49 G N -1.515 107.010 108.800 -0.459 0.000 2.364 49 G HA2 0.386 4.345 3.960 -0.001 0.000 0.286 49 G HA3 0.386 4.345 3.960 -0.001 0.000 0.286 49 G C -1.006 173.796 174.900 -0.162 0.000 1.241 49 G CA -0.896 44.060 45.100 -0.240 0.000 0.887 49 G HN 0.708 nan 8.290 nan 0.000 0.484 50 I N 1.886 122.396 120.570 -0.100 0.000 2.683 50 I HA 0.288 4.458 4.170 -0.001 0.000 0.286 50 I C 1.644 177.730 176.117 -0.052 0.000 1.175 50 I CA 2.168 63.432 61.300 -0.061 0.000 1.429 50 I CB 0.663 38.636 38.000 -0.045 0.000 1.371 50 I HN 1.516 nan 8.210 nan 0.000 0.569 51 G N 3.644 112.428 108.800 -0.027 0.000 2.258 51 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.233 51 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.233 51 G C 0.493 175.400 174.900 0.013 0.000 1.006 51 G CA -0.175 44.919 45.100 -0.008 0.000 0.620 51 G HN 1.534 nan 8.290 nan 0.000 0.511 52 G N -1.229 107.567 108.800 -0.007 0.000 2.265 52 G HA2 0.440 4.399 3.960 -0.001 0.000 0.246 52 G HA3 0.440 4.399 3.960 -0.001 0.000 0.246 52 G C -0.728 174.167 174.900 -0.008 0.000 1.299 52 G CA -0.104 45.048 45.100 0.086 0.000 1.117 52 G HN 1.059 nan 8.290 nan 0.000 0.485 53 F N 0.780 120.730 119.950 -0.001 0.000 2.523 53 F HA 0.841 5.367 4.527 -0.002 0.000 0.329 53 F C 0.935 176.735 175.800 -0.002 0.000 1.061 53 F CA -0.511 57.489 58.000 -0.000 0.000 0.967 53 F CB 1.854 40.855 39.000 0.002 0.000 1.218 53 F HN 0.635 nan 8.300 nan 0.000 0.480 54 I N -1.080 119.588 120.570 0.164 0.000 2.730 54 I HA 0.620 4.789 4.170 -0.001 0.000 0.298 54 I C -1.431 174.742 176.117 0.094 0.000 1.089 54 I CA -1.241 60.114 61.300 0.092 0.000 1.041 54 I CB 2.312 40.331 38.000 0.032 0.000 1.235 54 I HN 0.379 nan 8.210 nan 0.000 0.423 55 K N 4.051 124.487 120.400 0.060 0.000 2.205 55 K HA 0.650 4.969 4.320 -0.001 0.000 0.279 55 K C -0.559 176.047 176.600 0.009 0.000 1.027 55 K CA -0.575 55.739 56.287 0.045 0.000 0.932 55 K CB 1.805 34.326 32.500 0.035 0.000 1.032 55 K HN 0.585 nan 8.250 nan 0.000 0.466 56 V N -0.516 119.401 119.914 0.005 0.000 3.078 56 V HA 0.566 4.685 4.120 -0.001 0.000 0.311 56 V C -0.912 175.137 176.094 -0.074 0.000 1.138 56 V CA -1.316 60.962 62.300 -0.036 0.000 1.007 56 V CB 1.989 33.808 31.823 -0.005 0.000 1.045 56 V HN 0.663 nan 8.190 nan 0.000 0.432 57 R N 2.019 122.412 120.500 -0.179 0.000 2.265 57 R HA 0.479 4.818 4.340 -0.001 0.000 0.319 57 R C -0.504 175.720 176.300 -0.126 0.000 1.006 57 R CA -0.409 55.499 56.100 -0.320 0.000 0.880 57 R CB 1.642 31.416 30.300 -0.877 0.000 1.077 57 R HN 0.899 nan 8.270 nan 0.000 0.454 58 Q N 3.414 123.195 119.800 -0.031 0.000 2.303 58 Q HA 0.196 4.535 4.340 -0.001 0.000 0.257 58 Q C -1.459 174.504 176.000 -0.061 0.000 0.941 58 Q CA -0.421 55.391 55.803 0.016 0.000 0.931 58 Q CB 0.757 29.528 28.738 0.056 0.000 1.215 58 Q HN 0.522 nan 8.270 nan 0.000 0.437 59 Y N 2.466 122.833 120.300 0.112 0.000 2.364 59 Y HA 0.327 4.875 4.550 -0.002 0.000 0.340 59 Y C -0.485 175.460 175.900 0.075 0.000 0.975 59 Y CA -0.758 57.410 58.100 0.114 0.000 1.089 59 Y CB 1.690 40.200 38.460 0.083 0.000 1.192 59 Y HN 0.628 nan 8.280 nan 0.000 0.454 60 D N 2.612 123.134 120.400 0.203 0.000 2.228 60 D HA 0.226 4.865 4.640 -0.001 0.000 0.247 60 D C -0.366 176.001 176.300 0.113 0.000 0.995 60 D CA -0.261 53.816 54.000 0.127 0.000 0.903 60 D CB 1.260 42.110 40.800 0.084 0.000 1.205 60 D HN 0.474 nan 8.370 nan 0.000 0.459 61 Q N 0.066 119.914 119.800 0.080 0.000 2.468 61 Q HA -0.159 4.181 4.340 -0.001 0.000 0.289 61 Q C -0.538 175.498 176.000 0.059 0.000 1.299 61 Q CA 0.600 56.440 55.803 0.061 0.000 0.838 61 Q CB -1.248 27.523 28.738 0.055 0.000 1.195 61 Q HN 0.417 nan 8.270 nan 0.000 0.456 62 I N 1.179 121.786 120.570 0.061 0.000 2.342 62 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 62 I C -1.880 174.251 176.117 0.024 0.000 1.010 62 I CA -2.527 58.796 61.300 0.039 0.000 1.308 62 I CB 0.688 38.705 38.000 0.029 0.000 1.400 62 I HN -0.152 nan 8.210 nan 0.000 0.488 63 P HA 0.240 nan 4.420 nan 0.000 0.276 63 P C -0.736 176.569 177.300 0.008 0.000 1.243 63 P CA -0.093 63.015 63.100 0.013 0.000 0.768 63 P CB 0.843 32.549 31.700 0.010 0.000 0.856 64 V N 3.799 123.722 119.914 0.014 0.000 2.577 64 V HA 0.243 4.362 4.120 -0.001 0.000 0.303 64 V C 0.024 176.131 176.094 0.022 0.000 1.042 64 V CA -0.562 61.746 62.300 0.012 0.000 0.872 64 V CB 2.088 33.918 31.823 0.012 0.000 0.998 64 V HN 0.446 nan 8.190 nan 0.000 0.423 65 E N 4.499 124.712 120.200 0.021 0.000 2.115 65 E HA 0.539 4.888 4.350 -0.001 0.000 0.282 65 E C -0.891 175.734 176.600 0.041 0.000 0.987 65 E CA -0.222 56.199 56.400 0.035 0.000 0.797 65 E CB 1.783 31.499 29.700 0.027 0.000 1.086 65 E HN 0.522 nan 8.360 nan 0.000 0.397 69 H N 1.563 120.635 119.070 0.002 0.000 2.517 69 H HA 0.568 5.124 4.556 -0.001 0.000 0.317 69 H C 0.054 175.384 175.328 0.003 0.000 1.080 69 H CA -0.092 55.958 56.048 0.003 0.000 1.301 69 H CB 1.195 30.959 29.762 0.003 0.000 1.425 69 H HN 0.025 nan 8.280 nan 0.000 0.471 70 K N 1.900 122.345 120.400 0.075 0.000 2.218 70 K HA 0.719 5.038 4.320 -0.001 0.000 0.276 70 K C -0.475 176.160 176.600 0.058 0.000 1.022 70 K CA -0.561 55.755 56.287 0.049 0.000 0.946 70 K CB 1.303 33.813 32.500 0.018 0.000 1.000 70 K HN 0.678 nan 8.250 nan 0.000 0.468 71 A N 2.587 125.434 122.820 0.044 0.000 2.609 71 A HA 0.768 5.087 4.320 -0.001 0.000 0.291 71 A C -1.679 175.923 177.584 0.029 0.000 1.096 71 A CA -0.762 51.298 52.037 0.038 0.000 0.684 71 A CB 1.355 20.378 19.000 0.039 0.000 1.282 71 A HN 0.753 nan 8.150 nan 0.000 0.412 72 I N 0.155 120.742 120.570 0.028 0.000 2.649 72 I HA 0.676 4.846 4.170 -0.001 0.000 0.289 72 I C -0.193 175.943 176.117 0.031 0.000 1.222 72 I CA 0.432 61.749 61.300 0.028 0.000 1.046 72 I CB 1.797 39.813 38.000 0.026 0.000 1.272 72 I HN 1.423 nan 8.210 nan 0.000 0.425 73 G N 3.750 112.572 108.800 0.036 0.000 2.428 73 G HA2 0.301 4.260 3.960 -0.001 0.000 0.305 73 G HA3 0.301 4.260 3.960 -0.001 0.000 0.305 73 G C -1.329 173.604 174.900 0.055 0.000 1.260 73 G CA -0.502 44.622 45.100 0.041 0.000 0.853 73 G HN 0.434 nan 8.290 nan 0.000 0.480 74 T N 0.343 114.932 114.554 0.057 0.000 2.851 74 T HA 0.514 4.863 4.350 -0.001 0.000 0.298 74 T C -0.274 174.472 174.700 0.076 0.000 0.977 74 T CA 0.084 62.230 62.100 0.075 0.000 1.126 74 T CB 1.283 70.189 68.868 0.064 0.000 0.916 74 T HN 0.531 nan 8.240 nan 0.000 0.529 75 V N 4.995 124.975 119.914 0.111 0.000 2.588 75 V HA 0.449 4.568 4.120 -0.001 0.000 0.304 75 V C -0.326 175.852 176.094 0.140 0.000 1.042 75 V CA -0.893 61.465 62.300 0.098 0.000 0.877 75 V CB 1.773 33.638 31.823 0.071 0.000 0.996 75 V HN 0.706 nan 8.190 nan 0.000 0.425 76 L N 5.044 126.321 121.223 0.089 0.000 2.309 76 L HA 0.702 5.041 4.340 -0.001 0.000 0.282 76 L C -0.675 176.232 176.870 0.062 0.000 1.036 76 L CA -0.818 54.070 54.840 0.080 0.000 0.806 76 L CB 1.806 43.891 42.059 0.043 0.000 1.220 76 L HN 0.312 nan 8.230 nan 0.000 0.429 77 V N 1.988 121.940 119.914 0.063 0.000 2.448 77 V HA 0.917 5.037 4.120 -0.001 0.000 0.295 77 V C 0.349 176.422 176.094 -0.036 0.000 1.025 77 V CA -0.228 62.081 62.300 0.016 0.000 0.859 77 V CB 1.418 33.267 31.823 0.044 0.000 0.988 77 V HN 1.001 nan 8.190 nan 0.000 0.431 78 G N 4.730 113.508 108.800 -0.036 0.000 2.489 78 G HA2 0.510 4.469 3.960 -0.001 0.000 0.305 78 G HA3 0.510 4.469 3.960 -0.001 0.000 0.305 78 G C -3.066 171.814 174.900 -0.033 0.000 1.311 78 G CA -0.635 44.439 45.100 -0.044 0.000 0.813 78 G HN 0.392 nan 8.290 nan 0.000 0.480 79 P HA 0.154 nan 4.420 nan 0.000 0.232 79 P C 0.196 177.486 177.300 -0.017 0.000 1.738 79 P CA 0.385 63.473 63.100 -0.020 0.000 0.948 79 P CB -0.236 31.455 31.700 -0.014 0.000 1.943 80 T N 1.690 116.233 114.554 -0.019 0.000 2.882 80 T HA 0.304 4.653 4.350 -0.001 0.000 0.287 80 T C -1.083 173.607 174.700 -0.017 0.000 0.992 80 T CA -2.013 60.076 62.100 -0.019 0.000 1.076 80 T CB 0.872 69.728 68.868 -0.020 0.000 0.961 80 T HN 0.057 nan 8.240 nan 0.000 0.490 81 P HA 0.109 nan 4.420 nan 0.000 0.225 81 P C -0.190 177.101 177.300 -0.014 0.000 1.156 81 P CA 0.378 63.470 63.100 -0.014 0.000 0.787 81 P CB 0.170 31.861 31.700 -0.014 0.000 0.802 82 V N -0.206 119.699 119.914 -0.016 0.000 3.007 82 V HA 0.327 4.446 4.120 -0.001 0.000 0.311 82 V C -0.236 175.849 176.094 -0.016 0.000 1.120 82 V CA -1.136 61.155 62.300 -0.015 0.000 0.980 82 V CB 1.955 33.769 31.823 -0.015 0.000 1.033 82 V HN -0.120 nan 8.190 nan 0.000 0.429 83 N N 2.244 120.935 118.700 -0.015 0.000 2.497 83 N HA 0.563 5.302 4.740 -0.001 0.000 0.271 83 N C -0.941 174.561 175.510 -0.014 0.000 1.142 83 N CA 0.073 53.115 53.050 -0.015 0.000 0.965 83 N CB 1.528 40.006 38.487 -0.014 0.000 1.077 83 N HN 0.587 nan 8.380 nan 0.000 0.462 84 I N 3.092 123.653 120.570 -0.014 0.000 2.466 84 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 84 I C -0.375 175.736 176.117 -0.011 0.000 1.026 84 I CA -0.686 60.605 61.300 -0.015 0.000 1.078 84 I CB 1.856 39.845 38.000 -0.018 0.000 1.249 84 I HN 0.173 nan 8.210 nan 0.000 0.429 85 I N 5.482 126.045 120.570 -0.012 0.000 2.304 85 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 85 I C 0.825 176.935 176.117 -0.011 0.000 1.018 85 I CA 0.024 61.319 61.300 -0.009 0.000 1.260 85 I CB 0.657 38.651 38.000 -0.011 0.000 1.390 85 I HN 0.609 nan 8.210 nan 0.000 0.475 86 G N 5.605 114.401 108.800 -0.007 0.000 2.531 86 G HA2 0.385 4.344 3.960 -0.001 0.000 0.313 86 G HA3 0.385 4.344 3.960 -0.001 0.000 0.313 86 G C 0.904 175.801 174.900 -0.004 0.000 1.238 86 G CA -0.545 44.550 45.100 -0.007 0.000 0.994 86 G HN 0.579 nan 8.290 nan 0.000 0.493 87 R N 0.142 120.640 120.500 -0.004 0.000 2.139 87 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 87 R C 2.405 178.707 176.300 0.004 0.000 1.145 87 R CA 1.611 57.710 56.100 -0.001 0.000 0.976 87 R CB -0.210 30.090 30.300 -0.001 0.000 0.866 87 R HN 0.719 nan 8.270 nan 0.000 0.449 88 N N 0.835 119.539 118.700 0.007 0.000 2.205 88 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 88 N C 1.377 176.895 175.510 0.014 0.000 1.015 88 N CA 1.443 54.501 53.050 0.013 0.000 0.862 88 N CB -0.091 38.406 38.487 0.018 0.000 0.986 88 N HN 0.169 nan 8.380 nan 0.000 0.429 89 L N 0.258 121.488 121.223 0.011 0.000 2.470 89 L HA 0.316 4.655 4.340 -0.001 0.000 0.219 89 L C 2.400 179.273 176.870 0.005 0.000 1.071 89 L CA 0.327 55.173 54.840 0.012 0.000 0.850 89 L CB -0.505 41.561 42.059 0.012 0.000 1.040 89 L HN 0.060 nan 8.230 nan 0.000 0.475 90 L N -0.691 120.531 121.223 -0.002 0.000 2.141 90 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 90 L C 2.436 179.301 176.870 -0.007 0.000 1.094 90 L CA 1.627 56.460 54.840 -0.012 0.000 0.763 90 L CB -0.970 41.080 42.059 -0.016 0.000 0.908 90 L HN 0.393 nan 8.230 nan 0.000 0.437 91 T N -3.368 111.187 114.554 0.001 0.000 2.867 91 T HA -0.220 4.130 4.350 -0.001 0.000 0.268 91 T C 1.734 176.442 174.700 0.012 0.000 1.057 91 T CA 0.971 63.074 62.100 0.005 0.000 1.136 91 T CB -0.244 68.629 68.868 0.008 0.000 0.874 91 T HN 0.376 nan 8.240 nan 0.000 0.466 92 Q N 0.844 120.654 119.800 0.016 0.000 2.297 92 Q HA 0.168 4.507 4.340 -0.001 0.000 0.204 92 Q C 2.165 178.190 176.000 0.041 0.000 0.962 92 Q CA 1.068 56.888 55.803 0.027 0.000 0.879 92 Q CB -0.337 28.419 28.738 0.029 0.000 0.947 92 Q HN 0.856 nan 8.270 nan 0.000 0.462 93 I N -3.750 116.837 120.570 0.030 0.000 3.904 93 I HA 0.388 4.557 4.170 -0.001 0.000 0.333 93 I C 0.687 176.812 176.117 0.013 0.000 1.361 93 I CA -0.042 61.284 61.300 0.043 0.000 1.116 93 I CB -0.227 37.755 38.000 -0.030 0.000 1.028 93 I HN 0.050 nan 8.210 nan 0.000 0.398 97 L N 1.888 123.131 121.223 0.034 0.000 2.275 97 L HA 0.597 4.936 4.340 -0.001 0.000 0.288 97 L C -0.536 176.395 176.870 0.102 0.000 1.046 97 L CA -0.746 54.138 54.840 0.074 0.000 0.805 97 L CB 1.096 43.219 42.059 0.108 0.000 1.193 97 L HN 0.728 nan 8.230 nan 0.000 0.426 98 N N 3.849 122.620 118.700 0.119 0.000 2.296 98 N HA 0.735 5.474 4.740 -0.001 0.000 0.294 98 N C -1.099 174.538 175.510 0.212 0.000 1.033 98 N CA -0.452 52.649 53.050 0.086 0.000 0.839 98 N CB 2.035 40.536 38.487 0.024 0.000 1.395 98 N HN 0.382 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574