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 8hvp_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 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 2 Q N 0.797 120.597 119.800 0.001 0.000 3.428 2 Q HA 0.385 4.725 4.340 -0.001 0.000 0.186 2 Q C -1.679 174.325 176.000 0.006 0.000 0.793 2 Q CA -0.190 55.614 55.803 0.003 0.000 0.903 2 Q CB 0.091 28.837 28.738 0.013 0.000 1.510 2 Q HN 0.336 nan 8.270 nan 0.000 0.471 3 I N 0.992 121.560 120.570 -0.004 0.000 2.764 3 I HA 0.405 4.575 4.170 -0.001 0.000 0.294 3 I C 0.725 176.839 176.117 -0.006 0.000 1.045 3 I CA 0.037 61.338 61.300 0.001 0.000 1.340 3 I CB 1.704 39.701 38.000 -0.005 0.000 1.436 3 I HN 0.354 nan 8.210 nan 0.000 0.567 4 T N 4.200 118.759 114.554 0.008 0.000 2.888 4 T HA 0.531 4.881 4.350 -0.001 0.000 0.284 4 T C 0.610 175.282 174.700 -0.046 0.000 1.017 4 T CA -0.529 61.560 62.100 -0.019 0.000 1.022 4 T CB 0.641 69.561 68.868 0.086 0.000 1.013 4 T HN 0.442 nan 8.240 nan 0.000 0.465 5 L N 2.855 123.978 121.223 -0.167 0.000 2.653 5 L HA 0.233 4.573 4.340 -0.001 0.000 0.231 5 L C 1.250 178.058 176.870 -0.102 0.000 1.153 5 L CA -0.185 54.569 54.840 -0.144 0.000 0.933 5 L CB -0.104 41.842 42.059 -0.188 0.000 1.175 5 L HN 0.771 nan 8.230 nan 0.000 0.473 6 W N 0.698 121.991 121.300 -0.012 0.000 2.363 6 W HA -0.138 4.520 4.660 -0.003 0.000 0.296 6 W C 0.990 177.501 176.519 -0.012 0.000 1.212 6 W CA 0.193 57.531 57.345 -0.012 0.000 1.260 6 W CB 0.109 29.564 29.460 -0.010 0.000 1.131 6 W HN 0.165 nan 8.180 nan 0.000 0.530 7 Q N -0.562 119.366 119.800 0.214 0.000 2.345 7 Q HA 0.351 4.691 4.340 -0.001 0.000 0.268 7 Q C -0.149 175.888 176.000 0.062 0.000 1.054 7 Q CA -0.808 55.063 55.803 0.115 0.000 0.835 7 Q CB 1.375 30.174 28.738 0.101 0.000 1.339 7 Q HN -0.074 nan 8.270 nan 0.000 0.447 8 R N 1.495 122.017 120.500 0.038 0.000 2.802 8 R HA 0.028 4.367 4.340 -0.001 0.000 0.264 8 R C -1.904 174.404 176.300 0.013 0.000 0.996 8 R CA -0.732 55.377 56.100 0.015 0.000 1.123 8 R CB -0.257 30.049 30.300 0.011 0.000 0.996 8 R HN 0.393 nan 8.270 nan 0.000 0.444 9 P HA 0.154 nan 4.420 nan 0.000 0.219 9 P C -0.723 176.576 177.300 -0.002 0.000 1.832 9 P CA 0.023 63.122 63.100 -0.002 0.000 1.014 9 P CB 0.187 31.879 31.700 -0.013 0.000 1.939 10 L N 1.846 123.071 121.223 0.004 0.000 2.331 10 L HA 0.365 4.704 4.340 -0.001 0.000 0.278 10 L C 0.946 177.818 176.870 0.002 0.000 1.106 10 L CA -0.232 54.609 54.840 0.002 0.000 0.824 10 L CB 0.840 42.903 42.059 0.005 0.000 1.142 10 L HN 0.100 nan 8.230 nan 0.000 0.443 11 V N 0.149 120.063 119.914 -0.001 0.000 3.087 11 V HA 0.666 4.785 4.120 -0.001 0.000 0.311 11 V C -0.503 175.591 176.094 0.001 0.000 1.333 11 V CA -0.639 61.661 62.300 -0.000 0.000 1.054 11 V CB 2.059 33.877 31.823 -0.007 0.000 1.123 11 V HN 0.607 nan 8.190 nan 0.000 0.473 12 T N 1.125 115.681 114.554 0.004 0.000 2.881 12 T HA 0.768 5.118 4.350 -0.001 0.000 0.290 12 T C -0.802 173.903 174.700 0.008 0.000 1.000 12 T CA -0.311 61.793 62.100 0.006 0.000 0.978 12 T CB 0.824 69.697 68.868 0.009 0.000 0.997 12 T HN 0.998 nan 8.240 nan 0.000 0.443 13 I N 1.401 121.974 120.570 0.005 0.000 2.846 13 I HA 0.786 4.956 4.170 -0.001 0.000 0.307 13 I C -0.644 175.475 176.117 0.005 0.000 1.053 13 I CA -1.440 59.863 61.300 0.007 0.000 1.050 13 I CB 2.035 40.036 38.000 0.001 0.000 1.239 13 I HN 0.438 nan 8.210 nan 0.000 0.439 14 R N 4.295 124.799 120.500 0.006 0.000 2.494 14 R HA 0.776 5.115 4.340 -0.001 0.000 0.305 14 R C -1.454 174.843 176.300 -0.005 0.000 0.959 14 R CA -0.662 55.439 56.100 0.001 0.000 0.864 14 R CB 1.837 32.138 30.300 0.003 0.000 1.159 14 R HN 0.611 nan 8.270 nan 0.000 0.446 15 I N 0.779 121.341 120.570 -0.013 0.000 2.503 15 I HA 0.310 4.479 4.170 -0.001 0.000 0.282 15 I C 0.669 176.769 176.117 -0.028 0.000 1.059 15 I CA -0.610 60.676 61.300 -0.023 0.000 1.081 15 I CB 2.155 40.134 38.000 -0.036 0.000 1.210 15 I HN 0.871 nan 8.210 nan 0.000 0.450 16 G N 4.106 112.891 108.800 -0.025 0.000 2.395 16 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.300 16 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.300 16 G C 1.069 175.959 174.900 -0.018 0.000 0.998 16 G CA 0.753 45.839 45.100 -0.024 0.000 1.046 16 G HN 1.803 nan 8.290 nan 0.000 0.513 17 G N -1.903 106.890 108.800 -0.012 0.000 2.168 17 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.263 17 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.263 17 G C 0.308 175.202 174.900 -0.010 0.000 0.977 17 G CA 0.872 45.967 45.100 -0.009 0.000 0.659 17 G HN 1.086 nan 8.290 nan 0.000 0.533 18 Q N 0.071 119.863 119.800 -0.013 0.000 2.322 18 Q HA 0.460 4.800 4.340 -0.001 0.000 0.256 18 Q C 0.150 176.144 176.000 -0.009 0.000 0.960 18 Q CA -0.388 55.407 55.803 -0.013 0.000 0.934 18 Q CB 1.718 30.444 28.738 -0.020 0.000 1.200 18 Q HN 0.271 nan 8.270 nan 0.000 0.435 19 L N 2.935 124.154 121.223 -0.006 0.000 2.276 19 L HA 0.425 4.765 4.340 -0.001 0.000 0.286 19 L C 0.006 176.873 176.870 -0.004 0.000 1.061 19 L CA 0.187 55.025 54.840 -0.003 0.000 0.807 19 L CB 0.946 43.005 42.059 -0.000 0.000 1.177 19 L HN 0.555 nan 8.230 nan 0.000 0.429 20 K N 1.901 122.299 120.400 -0.003 0.000 2.522 20 K HA 0.423 4.742 4.320 -0.001 0.000 0.275 20 K C -1.018 175.581 176.600 -0.003 0.000 1.006 20 K CA -0.678 55.606 56.287 -0.005 0.000 0.890 20 K CB 2.205 34.699 32.500 -0.009 0.000 1.475 20 K HN 0.460 nan 8.250 nan 0.000 0.441 21 E N 0.502 120.700 120.200 -0.004 0.000 2.191 21 E HA 0.618 4.967 4.350 -0.001 0.000 0.278 21 E C -1.384 175.213 176.600 -0.005 0.000 0.972 21 E CA -0.764 55.635 56.400 -0.003 0.000 0.804 21 E CB 1.846 31.545 29.700 -0.001 0.000 1.110 21 E HN 0.549 nan 8.360 nan 0.000 0.394 22 A N 2.901 125.718 122.820 -0.005 0.000 2.515 22 A HA 0.572 4.892 4.320 -0.001 0.000 0.296 22 A C -1.697 175.883 177.584 -0.008 0.000 1.094 22 A CA -0.699 51.334 52.037 -0.007 0.000 0.718 22 A CB 1.211 20.206 19.000 -0.008 0.000 1.307 22 A HN 0.480 nan 8.150 nan 0.000 0.408 23 L N 1.634 122.851 121.223 -0.010 0.000 2.262 23 L HA 0.485 4.825 4.340 -0.001 0.000 0.288 23 L C -0.707 176.154 176.870 -0.014 0.000 1.035 23 L CA -0.268 54.566 54.840 -0.011 0.000 0.820 23 L CB 0.744 42.795 42.059 -0.012 0.000 1.204 23 L HN 0.601 nan 8.230 nan 0.000 0.424 24 L N 4.696 125.909 121.223 -0.016 0.000 2.530 24 L HA 0.165 4.505 4.340 -0.001 0.000 0.273 24 L C -0.073 176.785 176.870 -0.019 0.000 1.141 24 L CA 0.095 54.923 54.840 -0.020 0.000 0.905 24 L CB 0.034 42.078 42.059 -0.025 0.000 1.202 24 L HN 0.572 nan 8.230 nan 0.000 0.473 25 D N 2.592 122.980 120.400 -0.019 0.000 2.493 25 D HA 0.067 4.706 4.640 -0.001 0.000 0.235 25 D C 1.392 177.681 176.300 -0.017 0.000 1.117 25 D CA -0.296 53.692 54.000 -0.019 0.000 0.930 25 D CB 1.102 41.890 40.800 -0.020 0.000 1.010 25 D HN 0.609 nan 8.370 nan 0.000 0.514 26 T N -0.634 113.911 114.554 -0.016 0.000 3.077 26 T HA -0.042 4.308 4.350 -0.001 0.000 0.269 26 T C 1.524 176.217 174.700 -0.011 0.000 1.146 26 T CA 0.650 62.743 62.100 -0.011 0.000 1.091 26 T CB 0.091 68.956 68.868 -0.005 0.000 0.892 26 T HN 0.277 nan 8.240 nan 0.000 0.533 27 G N 0.125 108.915 108.800 -0.016 0.000 3.126 27 G HA2 0.559 4.519 3.960 -0.001 0.000 0.224 27 G HA3 0.559 4.519 3.960 -0.001 0.000 0.224 27 G C 0.314 175.200 174.900 -0.023 0.000 1.142 27 G CA -0.023 45.066 45.100 -0.019 0.000 0.759 27 G HN 0.778 nan 8.290 nan 0.000 0.550 28 A N 0.270 123.077 122.820 -0.022 0.000 2.271 28 A HA 0.553 4.873 4.320 -0.001 0.000 0.317 28 A C 0.518 178.092 177.584 -0.017 0.000 1.245 28 A CA -0.395 51.628 52.037 -0.024 0.000 0.857 28 A CB 1.017 20.003 19.000 -0.023 0.000 1.175 28 A HN 0.037 nan 8.150 nan 0.000 0.512 29 D N 0.908 121.296 120.400 -0.019 0.000 2.097 29 D HA -0.056 4.584 4.640 -0.001 0.000 0.195 29 D C 0.194 176.492 176.300 -0.004 0.000 0.989 29 D CA 1.808 55.802 54.000 -0.010 0.000 0.827 29 D CB 0.282 41.075 40.800 -0.012 0.000 0.966 29 D HN 0.657 nan 8.370 nan 0.000 0.456 30 D N -1.529 118.867 120.400 -0.006 0.000 2.553 30 D HA 0.343 4.983 4.640 -0.001 0.000 0.249 30 D C -0.613 175.687 176.300 -0.001 0.000 1.062 30 D CA -0.351 53.651 54.000 0.002 0.000 1.085 30 D CB 1.549 42.351 40.800 0.002 0.000 1.350 30 D HN -0.222 nan 8.370 nan 0.000 0.575 31 T N 0.303 114.862 114.554 0.008 0.000 2.791 31 T HA 0.481 4.830 4.350 -0.001 0.000 0.288 31 T C -0.361 174.345 174.700 0.009 0.000 0.999 31 T CA -0.598 61.506 62.100 0.006 0.000 0.952 31 T CB 1.085 69.960 68.868 0.011 0.000 0.938 31 T HN 0.056 nan 8.240 nan 0.000 0.444 32 V N 4.950 124.863 119.914 -0.001 0.000 2.407 32 V HA 0.518 4.638 4.120 -0.001 0.000 0.291 32 V C -0.498 175.591 176.094 -0.008 0.000 1.018 32 V CA -0.836 61.462 62.300 -0.004 0.000 0.842 32 V CB 1.192 33.006 31.823 -0.015 0.000 0.996 32 V HN 0.705 nan 8.190 nan 0.000 0.426 33 L N 4.061 125.281 121.223 -0.005 0.000 2.334 33 L HA 0.541 4.881 4.340 -0.001 0.000 0.273 33 L C 0.981 177.842 176.870 -0.015 0.000 1.013 33 L CA -0.352 54.480 54.840 -0.012 0.000 0.816 33 L CB 1.753 43.802 42.059 -0.016 0.000 1.278 33 L HN 0.847 nan 8.230 nan 0.000 0.431 34 E N 0.975 121.165 120.200 -0.018 0.000 4.442 34 E HA -0.023 4.327 4.350 -0.001 0.000 0.560 34 E C -0.621 175.966 176.600 -0.021 0.000 1.511 34 E CA -0.403 55.985 56.400 -0.019 0.000 3.706 34 E CB 0.059 29.749 29.700 -0.017 0.000 1.276 34 E HN 0.269 nan 8.360 nan 0.000 0.419 35 E N 0.804 120.991 120.200 -0.021 0.000 2.217 35 E HA 0.210 4.560 4.350 -0.001 0.000 0.279 35 E C -0.229 176.357 176.600 -0.022 0.000 1.068 35 E CA 0.261 56.648 56.400 -0.021 0.000 0.882 35 E CB 0.421 30.110 29.700 -0.018 0.000 1.039 35 E HN 0.494 nan 8.360 nan 0.000 0.418 36 M N 1.179 120.762 119.600 -0.028 0.000 2.365 36 M HA 0.432 4.912 4.480 -0.001 0.000 0.287 36 M C -0.864 175.408 176.300 -0.046 0.000 1.154 36 M CA -0.855 54.421 55.300 -0.040 0.000 0.941 36 M CB 1.775 34.342 32.600 -0.055 0.000 1.704 36 M HN -0.089 nan 8.290 nan 0.000 0.479 37 N N 3.384 122.065 118.700 -0.032 0.000 3.254 37 N HA 0.365 5.104 4.740 -0.001 0.000 0.308 37 N C -1.072 174.411 175.510 -0.045 0.000 1.281 37 N CA -0.015 53.032 53.050 -0.005 0.000 1.212 37 N CB -0.500 37.995 38.487 0.014 0.000 1.478 37 N HN 0.700 nan 8.380 nan 0.000 0.548 38 L N 1.177 122.298 121.223 -0.171 0.000 2.473 38 L HA 0.306 4.646 4.340 -0.001 0.000 0.268 38 L C -1.590 175.235 176.870 -0.075 0.000 1.215 38 L CA -1.447 53.213 54.840 -0.299 0.000 0.823 38 L CB -0.008 41.603 42.059 -0.747 0.000 1.099 38 L HN 0.274 nan 8.230 nan 0.000 0.483 39 P HA 0.474 nan 4.420 nan 0.000 0.293 39 P C -0.162 177.244 177.300 0.177 0.000 1.300 39 P CA -0.007 63.138 63.100 0.075 0.000 0.792 39 P CB 1.581 33.301 31.700 0.033 0.000 0.925 40 G N 2.123 111.067 108.800 0.239 0.000 2.316 40 G HA2 0.013 3.972 3.960 -0.001 0.000 0.349 40 G HA3 0.013 3.972 3.960 -0.001 0.000 0.349 40 G C -1.497 173.511 174.900 0.179 0.000 1.274 40 G CA -0.899 44.343 45.100 0.236 0.000 1.018 40 G HN 0.440 nan 8.290 nan 0.000 0.486 41 K N 0.655 121.080 120.400 0.041 0.000 2.174 41 K HA 0.576 4.896 4.320 -0.001 0.000 0.275 41 K C 0.159 176.647 176.600 -0.187 0.000 1.015 41 K CA -0.175 55.992 56.287 -0.198 0.000 0.933 41 K CB 0.955 33.370 32.500 -0.140 0.000 1.025 41 K HN 0.797 nan 8.250 nan 0.000 0.463 42 W N 0.161 121.300 121.300 -0.268 0.000 2.961 42 W HA 0.571 5.232 4.660 0.003 0.000 0.368 42 W C -1.474 174.911 176.519 -0.224 0.000 1.213 42 W CA -1.098 55.987 57.345 -0.432 0.000 1.173 42 W CB 0.858 29.751 29.460 -0.946 0.000 1.487 42 W HN 0.384 nan 8.180 nan 0.000 0.585 43 K N 1.282 121.960 120.400 0.463 0.000 2.619 43 K HA 0.333 4.653 4.320 -0.001 0.000 0.251 43 K C -2.870 173.919 176.600 0.315 0.000 0.987 43 K CA -1.607 54.884 56.287 0.340 0.000 0.844 43 K CB 2.335 34.899 32.500 0.107 0.000 1.237 43 K HN -0.023 nan 8.250 nan 0.000 0.447 44 P HA -0.048 nan 4.420 nan 0.000 0.267 44 P C -0.947 176.395 177.300 0.071 0.000 1.201 44 P CA 0.015 63.178 63.100 0.104 0.000 0.775 44 P CB 0.770 32.536 31.700 0.110 0.000 0.854 45 K N 1.239 121.659 120.400 0.033 0.000 2.607 45 K HA 0.497 4.816 4.320 -0.001 0.000 0.287 45 K C -1.504 175.128 176.600 0.053 0.000 0.996 45 K CA -0.789 55.526 56.287 0.046 0.000 0.876 45 K CB 1.655 34.182 32.500 0.045 0.000 1.496 45 K HN 0.391 nan 8.250 nan 0.000 0.415 46 M N 3.975 123.632 119.600 0.095 0.000 2.311 46 M HA 0.506 4.986 4.480 -0.001 0.000 0.325 46 M C -0.586 175.847 176.300 0.221 0.000 1.061 46 M CA -0.928 54.476 55.300 0.173 0.000 0.957 46 M CB 1.616 34.342 32.600 0.210 0.000 1.646 46 M HN 0.587 nan 8.290 nan 0.000 0.434 47 I N -0.680 119.972 120.570 0.137 0.000 2.969 47 I HA 1.087 5.257 4.170 -0.001 0.000 0.307 47 I C -0.590 175.274 176.117 -0.422 0.000 1.149 47 I CA -0.607 60.642 61.300 -0.085 0.000 1.008 47 I CB 2.526 40.482 38.000 -0.075 0.000 1.232 47 I HN 0.693 nan 8.210 nan 0.000 0.435 48 G N 0.987 109.275 108.800 -0.853 0.000 2.682 48 G HA2 0.825 4.785 3.960 -0.001 0.000 0.303 48 G HA3 0.825 4.785 3.960 -0.001 0.000 0.303 48 G C -0.835 173.710 174.900 -0.590 0.000 1.341 48 G CA -0.297 44.223 45.100 -0.966 0.000 0.784 48 G HN 1.310 nan 8.290 nan 0.000 0.497 49 G N -1.330 107.223 108.800 -0.411 0.000 2.609 49 G HA2 0.375 4.335 3.960 -0.001 0.000 0.082 49 G HA3 0.375 4.335 3.960 -0.001 0.000 0.082 49 G C -1.021 173.808 174.900 -0.118 0.000 1.075 49 G CA -0.422 44.551 45.100 -0.212 0.000 1.172 49 G HN 0.722 nan 8.290 nan 0.000 0.532 50 I N 2.625 123.148 120.570 -0.077 0.000 2.683 50 I HA 0.377 4.546 4.170 -0.001 0.000 0.286 50 I C 1.710 177.804 176.117 -0.038 0.000 1.175 50 I CA 2.308 63.583 61.300 -0.041 0.000 1.429 50 I CB 0.072 38.053 38.000 -0.033 0.000 1.371 50 I HN 1.664 nan 8.210 nan 0.000 0.569 51 G N 4.266 113.058 108.800 -0.013 0.000 2.792 51 G HA2 0.037 3.997 3.960 -0.001 0.000 0.201 51 G HA3 0.037 3.997 3.960 -0.001 0.000 0.201 51 G C 0.417 175.333 174.900 0.027 0.000 1.322 51 G CA 0.033 45.132 45.100 -0.002 0.000 0.910 51 G HN 1.565 nan 8.290 nan 0.000 0.535 52 G N -0.879 107.935 108.800 0.023 0.000 2.278 52 G HA2 0.480 4.440 3.960 -0.001 0.000 0.265 52 G HA3 0.480 4.440 3.960 -0.001 0.000 0.265 52 G C -0.896 174.039 174.900 0.057 0.000 1.329 52 G CA -0.039 45.145 45.100 0.139 0.000 1.017 52 G HN 1.046 nan 8.290 nan 0.000 0.472 53 F N 0.729 120.675 119.950 -0.006 0.000 2.403 53 F HA 0.861 5.387 4.527 -0.002 0.000 0.326 53 F C 1.003 176.797 175.800 -0.010 0.000 1.081 53 F CA -0.356 57.639 58.000 -0.007 0.000 1.041 53 F CB 1.663 40.660 39.000 -0.006 0.000 1.234 53 F HN 0.656 nan 8.300 nan 0.000 0.503 54 I N -1.105 119.550 120.570 0.141 0.000 2.913 54 I HA 0.497 4.667 4.170 -0.001 0.000 0.302 54 I C -1.312 174.842 176.117 0.062 0.000 1.246 54 I CA -1.129 60.212 61.300 0.069 0.000 1.010 54 I CB 2.300 40.308 38.000 0.014 0.000 1.259 54 I HN 0.488 nan 8.210 nan 0.000 0.434 55 K N 4.070 124.487 120.400 0.029 0.000 2.130 55 K HA 0.779 5.098 4.320 -0.001 0.000 0.268 55 K C -1.045 175.533 176.600 -0.036 0.000 0.983 55 K CA -0.574 55.718 56.287 0.008 0.000 0.893 55 K CB 1.836 34.333 32.500 -0.006 0.000 1.066 55 K HN 0.774 nan 8.250 nan 0.000 0.450 56 V N 0.403 120.287 119.914 -0.051 0.000 3.007 56 V HA 0.609 4.728 4.120 -0.001 0.000 0.311 56 V C -1.211 174.791 176.094 -0.153 0.000 1.120 56 V CA -1.232 61.015 62.300 -0.088 0.000 0.980 56 V CB 1.773 33.569 31.823 -0.044 0.000 1.033 56 V HN 0.840 nan 8.190 nan 0.000 0.429 57 R N 1.938 122.289 120.500 -0.249 0.000 2.312 57 R HA 0.515 4.855 4.340 -0.001 0.000 0.311 57 R C -0.497 175.694 176.300 -0.182 0.000 1.004 57 R CA -0.430 55.422 56.100 -0.413 0.000 0.902 57 R CB 1.664 31.354 30.300 -1.017 0.000 1.073 57 R HN 0.882 nan 8.270 nan 0.000 0.457 58 Q N 3.187 122.926 119.800 -0.101 0.000 2.303 58 Q HA 0.196 4.535 4.340 -0.001 0.000 0.257 58 Q C -1.394 174.593 176.000 -0.021 0.000 0.941 58 Q CA -0.443 55.367 55.803 0.013 0.000 0.931 58 Q CB 0.739 29.503 28.738 0.045 0.000 1.215 58 Q HN 0.531 nan 8.270 nan 0.000 0.437 59 Y N 2.536 122.907 120.300 0.119 0.000 2.341 59 Y HA 0.243 4.792 4.550 -0.002 0.000 0.337 59 Y C 0.298 176.249 175.900 0.085 0.000 1.014 59 Y CA -0.712 57.467 58.100 0.131 0.000 1.111 59 Y CB 1.285 39.812 38.460 0.112 0.000 1.194 59 Y HN 0.620 nan 8.280 nan 0.000 0.462 60 D N 1.066 121.592 120.400 0.210 0.000 2.447 60 D HA 0.013 4.653 4.640 -0.001 0.000 0.265 60 D C -0.116 176.260 176.300 0.127 0.000 1.250 60 D CA -0.282 53.798 54.000 0.132 0.000 1.046 60 D CB 0.401 41.251 40.800 0.084 0.000 1.095 60 D HN 0.554 nan 8.370 nan 0.000 0.555 61 Q N -0.050 119.800 119.800 0.084 0.000 2.323 61 Q HA -0.200 4.140 4.340 -0.001 0.000 0.373 61 Q C -0.465 175.570 176.000 0.059 0.000 1.253 61 Q CA 0.473 56.313 55.803 0.062 0.000 1.215 61 Q CB -1.005 27.761 28.738 0.047 0.000 1.433 61 Q HN 0.298 nan 8.270 nan 0.000 0.325 62 I N 2.061 122.665 120.570 0.058 0.000 2.331 62 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 62 I C -2.029 174.100 176.117 0.019 0.000 0.998 62 I CA -2.450 58.869 61.300 0.031 0.000 1.267 62 I CB 1.264 39.273 38.000 0.015 0.000 1.386 62 I HN 0.063 nan 8.210 nan 0.000 0.476 63 P HA 0.278 nan 4.420 nan 0.000 0.275 63 P C -0.806 176.497 177.300 0.005 0.000 1.227 63 P CA -0.139 62.967 63.100 0.010 0.000 0.781 63 P CB 1.269 32.974 31.700 0.008 0.000 0.906 64 V N 1.605 121.526 119.914 0.011 0.000 3.178 64 V HA 0.363 4.483 4.120 -0.001 0.000 0.302 64 V C -0.920 175.186 176.094 0.020 0.000 1.262 64 V CA -0.637 61.669 62.300 0.009 0.000 1.030 64 V CB 2.571 34.398 31.823 0.007 0.000 1.074 64 V HN 0.535 nan 8.190 nan 0.000 0.438 65 E N 2.142 122.354 120.200 0.021 0.000 2.235 65 E HA 0.606 4.956 4.350 -0.001 0.000 0.252 65 E C -1.380 175.245 176.600 0.041 0.000 0.886 65 E CA -0.443 55.979 56.400 0.036 0.000 0.767 65 E CB 1.287 31.005 29.700 0.029 0.000 1.205 65 E HN 0.490 nan 8.360 nan 0.000 0.421 69 H N 0.883 119.954 119.070 0.002 0.000 2.906 69 H HA 0.315 4.871 4.556 0.000 0.000 0.324 69 H C -0.435 174.894 175.328 0.002 0.000 0.973 69 H CA -0.616 55.434 56.048 0.002 0.000 1.321 69 H CB 2.092 31.855 29.762 0.002 0.000 1.535 69 H HN 0.025 nan 8.280 nan 0.000 0.518 70 K N 1.547 121.988 120.400 0.069 0.000 2.168 70 K HA 0.635 4.954 4.320 -0.001 0.000 0.258 70 K C -0.547 176.087 176.600 0.058 0.000 1.010 70 K CA -0.242 56.074 56.287 0.048 0.000 0.929 70 K CB 0.999 33.512 32.500 0.022 0.000 0.998 70 K HN 0.714 nan 8.250 nan 0.000 0.479 71 A N 2.051 124.897 122.820 0.042 0.000 2.590 71 A HA 0.491 4.810 4.320 -0.001 0.000 0.296 71 A C -1.797 175.803 177.584 0.027 0.000 1.050 71 A CA -0.700 51.358 52.037 0.035 0.000 0.697 71 A CB 0.883 19.907 19.000 0.039 0.000 1.277 71 A HN 0.673 nan 8.150 nan 0.000 0.411 72 I N 1.757 122.342 120.570 0.025 0.000 2.499 72 I HA 0.760 4.930 4.170 -0.001 0.000 0.288 72 I C 0.073 176.207 176.117 0.029 0.000 1.048 72 I CA 0.191 61.506 61.300 0.025 0.000 1.062 72 I CB 1.721 39.735 38.000 0.024 0.000 1.238 72 I HN 1.196 nan 8.210 nan 0.000 0.426 73 G N 4.378 113.198 108.800 0.034 0.000 2.664 73 G HA2 0.379 4.339 3.960 -0.001 0.000 0.303 73 G HA3 0.379 4.339 3.960 -0.001 0.000 0.303 73 G C -1.225 173.708 174.900 0.056 0.000 1.243 73 G CA -0.380 44.744 45.100 0.040 0.000 0.826 73 G HN 0.438 nan 8.290 nan 0.000 0.498 74 T N -0.152 114.436 114.554 0.058 0.000 2.910 74 T HA 0.586 4.936 4.350 -0.001 0.000 0.293 74 T C -0.655 174.091 174.700 0.076 0.000 1.015 74 T CA -0.176 61.972 62.100 0.079 0.000 1.094 74 T CB 1.743 70.652 68.868 0.068 0.000 0.968 74 T HN 0.586 nan 8.240 nan 0.000 0.521 75 V N 3.291 123.272 119.914 0.111 0.000 2.777 75 V HA 0.387 4.507 4.120 -0.001 0.000 0.306 75 V C -0.921 175.259 176.094 0.144 0.000 1.112 75 V CA -0.883 61.474 62.300 0.095 0.000 0.917 75 V CB 1.924 33.786 31.823 0.065 0.000 1.018 75 V HN 0.721 nan 8.190 nan 0.000 0.426 76 L N 5.300 126.577 121.223 0.091 0.000 2.295 76 L HA 0.725 5.065 4.340 -0.001 0.000 0.285 76 L C -0.489 176.418 176.870 0.062 0.000 1.035 76 L CA -0.853 54.034 54.840 0.079 0.000 0.806 76 L CB 1.766 43.842 42.059 0.029 0.000 1.214 76 L HN 0.299 nan 8.230 nan 0.000 0.426 77 V N 1.584 121.541 119.914 0.072 0.000 2.630 77 V HA 0.967 5.087 4.120 -0.001 0.000 0.305 77 V C 0.458 176.532 176.094 -0.032 0.000 1.046 77 V CA -0.180 62.136 62.300 0.027 0.000 0.934 77 V CB 1.583 33.443 31.823 0.061 0.000 1.003 77 V HN 1.023 nan 8.190 nan 0.000 0.451 78 G N 3.857 112.635 108.800 -0.036 0.000 2.315 78 G HA2 0.343 4.303 3.960 -0.001 0.000 0.294 78 G HA3 0.343 4.303 3.960 -0.001 0.000 0.294 78 G C -3.174 171.705 174.900 -0.035 0.000 1.300 78 G CA -0.551 44.520 45.100 -0.049 0.000 0.843 78 G HN 0.425 nan 8.290 nan 0.000 0.527 79 P HA 0.195 nan 4.420 nan 0.000 0.238 79 P C 0.332 177.619 177.300 -0.022 0.000 1.714 79 P CA 0.335 63.420 63.100 -0.024 0.000 0.908 79 P CB -0.151 31.537 31.700 -0.021 0.000 1.893 80 T N 1.427 115.968 114.554 -0.022 0.000 2.909 80 T HA 0.347 4.697 4.350 -0.001 0.000 0.289 80 T C -1.270 173.419 174.700 -0.018 0.000 1.005 80 T CA -1.901 60.186 62.100 -0.022 0.000 1.084 80 T CB 0.665 69.519 68.868 -0.023 0.000 0.975 80 T HN 0.051 nan 8.240 nan 0.000 0.509 81 P HA 0.241 nan 4.420 nan 0.000 0.249 81 P C -0.720 176.572 177.300 -0.014 0.000 1.229 81 P CA 0.052 63.144 63.100 -0.014 0.000 0.788 81 P CB 0.143 31.835 31.700 -0.014 0.000 1.072 82 V N -0.124 119.781 119.914 -0.015 0.000 2.852 82 V HA 0.211 4.331 4.120 -0.001 0.000 0.300 82 V C -0.652 175.433 176.094 -0.015 0.000 1.205 82 V CA -1.118 61.174 62.300 -0.014 0.000 0.940 82 V CB 1.837 33.653 31.823 -0.013 0.000 1.047 82 V HN -0.098 nan 8.190 nan 0.000 0.429 83 N N 3.266 121.958 118.700 -0.013 0.000 2.518 83 N HA 0.602 5.342 4.740 -0.001 0.000 0.266 83 N C -0.731 174.771 175.510 -0.013 0.000 1.196 83 N CA 0.091 53.134 53.050 -0.013 0.000 0.947 83 N CB 1.271 39.751 38.487 -0.012 0.000 1.098 83 N HN 0.654 nan 8.380 nan 0.000 0.450 84 I N 1.848 122.410 120.570 -0.013 0.000 2.533 84 I HA 0.280 4.450 4.170 -0.001 0.000 0.290 84 I C -0.483 175.627 176.117 -0.011 0.000 1.056 84 I CA -0.707 60.584 61.300 -0.014 0.000 1.057 84 I CB 2.046 40.035 38.000 -0.019 0.000 1.240 84 I HN 0.180 nan 8.210 nan 0.000 0.423 85 I N 5.351 125.914 120.570 -0.011 0.000 2.310 85 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 85 I C 0.903 177.013 176.117 -0.011 0.000 1.073 85 I CA 0.001 61.295 61.300 -0.009 0.000 1.216 85 I CB 0.321 38.314 38.000 -0.011 0.000 1.415 85 I HN 0.603 nan 8.210 nan 0.000 0.480 86 G N 5.259 114.053 108.800 -0.008 0.000 2.599 86 G HA2 0.222 4.182 3.960 -0.001 0.000 0.264 86 G HA3 0.222 4.182 3.960 -0.001 0.000 0.264 86 G C 0.944 175.841 174.900 -0.006 0.000 1.200 86 G CA -0.489 44.606 45.100 -0.009 0.000 0.896 86 G HN 0.584 nan 8.290 nan 0.000 0.536 87 R N 0.197 120.694 120.500 -0.005 0.000 2.159 87 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 87 R C 2.470 178.770 176.300 0.001 0.000 1.131 87 R CA 1.407 57.505 56.100 -0.004 0.000 0.982 87 R CB -0.202 30.096 30.300 -0.003 0.000 0.868 87 R HN 0.749 nan 8.270 nan 0.000 0.453 88 N N 1.574 120.277 118.700 0.004 0.000 2.018 88 N HA -0.229 4.511 4.740 -0.001 0.000 0.196 88 N C 1.690 177.206 175.510 0.010 0.000 1.043 88 N CA 1.785 54.841 53.050 0.010 0.000 0.856 88 N CB -0.771 37.725 38.487 0.015 0.000 1.042 88 N HN 0.261 nan 8.380 nan 0.000 0.423 89 L N -0.258 120.971 121.223 0.009 0.000 2.270 89 L HA 0.139 4.479 4.340 -0.001 0.000 0.210 89 L C 2.607 179.478 176.870 0.002 0.000 1.104 89 L CA 0.181 55.027 54.840 0.010 0.000 0.804 89 L CB -0.354 41.711 42.059 0.011 0.000 0.937 89 L HN 0.088 nan 8.230 nan 0.000 0.450 90 L N -0.016 121.205 121.223 -0.004 0.000 2.081 90 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 90 L C 2.397 179.261 176.870 -0.011 0.000 1.080 90 L CA 1.717 56.550 54.840 -0.013 0.000 0.754 90 L CB -0.705 41.346 42.059 -0.014 0.000 0.893 90 L HN 0.322 nan 8.230 nan 0.000 0.433 91 T N -1.723 112.829 114.554 -0.003 0.000 3.113 91 T HA -0.132 4.217 4.350 -0.001 0.000 0.263 91 T C 1.621 176.325 174.700 0.006 0.000 1.143 91 T CA 0.704 62.805 62.100 0.000 0.000 1.090 91 T CB -0.045 68.825 68.868 0.003 0.000 0.922 91 T HN 0.439 nan 8.240 nan 0.000 0.521 92 Q N 0.328 120.134 119.800 0.010 0.000 2.408 92 Q HA 0.258 4.597 4.340 -0.001 0.000 0.205 92 Q C 1.920 177.942 176.000 0.036 0.000 0.919 92 Q CA 0.396 56.212 55.803 0.022 0.000 0.932 92 Q CB 0.012 28.765 28.738 0.026 0.000 1.058 92 Q HN 0.723 nan 8.270 nan 0.000 0.517 93 I N -4.388 116.196 120.570 0.023 0.000 4.018 93 I HA 0.442 4.611 4.170 -0.001 0.000 0.337 93 I C 0.735 176.853 176.117 0.002 0.000 1.327 93 I CA -0.038 61.280 61.300 0.030 0.000 1.100 93 I CB 0.404 38.367 38.000 -0.063 0.000 1.025 93 I HN 0.021 nan 8.210 nan 0.000 0.396 97 L N 1.856 123.081 121.223 0.004 0.000 2.307 97 L HA 0.684 5.024 4.340 -0.001 0.000 0.284 97 L C -0.763 176.128 176.870 0.034 0.000 1.023 97 L CA -0.899 53.963 54.840 0.036 0.000 0.810 97 L CB 1.428 43.530 42.059 0.071 0.000 1.231 97 L HN 0.683 nan 8.230 nan 0.000 0.423 98 N N 3.107 121.843 118.700 0.060 0.000 2.225 98 N HA 0.756 5.496 4.740 -0.001 0.000 0.298 98 N C -1.029 174.579 175.510 0.164 0.000 1.076 98 N CA -0.492 52.569 53.050 0.018 0.000 0.792 98 N CB 2.229 40.708 38.487 -0.013 0.000 1.498 98 N HN 0.407 nan 8.380 nan 0.000 0.474 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 57.978 58.000 -0.037 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