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 1ody_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG AWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.315 177.300 0.026 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.841 120.659 119.800 0.030 0.000 2.333 2 Q HA 0.577 4.900 4.340 -0.029 0.000 0.265 2 Q C -1.273 174.749 176.000 0.038 0.000 0.989 2 Q CA -0.641 55.181 55.803 0.031 0.000 0.842 2 Q CB 1.555 30.315 28.738 0.037 0.000 1.262 2 Q HN 0.306 nan 8.270 nan 0.000 0.451 3 V N 3.745 123.677 119.914 0.030 0.000 2.370 3 V HA 0.386 4.489 4.120 -0.029 0.000 0.283 3 V C 0.347 176.459 176.094 0.030 0.000 1.023 3 V CA -0.662 61.657 62.300 0.031 0.000 0.857 3 V CB 1.111 32.941 31.823 0.011 0.000 0.985 3 V HN 0.916 nan 8.190 nan 0.000 0.443 4 T N 2.259 116.851 114.554 0.063 0.000 2.944 4 T HA 0.681 5.013 4.350 -0.029 0.000 0.284 4 T C 0.258 174.932 174.700 -0.043 0.000 1.010 4 T CA -0.729 61.398 62.100 0.045 0.000 1.025 4 T CB 1.512 70.507 68.868 0.212 0.000 1.079 4 T HN 0.355 nan 8.240 nan 0.000 0.516 5 L N 0.272 121.333 121.223 -0.270 0.000 2.872 5 L HA 0.318 4.641 4.340 -0.029 0.000 0.245 5 L C 1.038 177.714 176.870 -0.324 0.000 1.211 5 L CA -0.637 54.042 54.840 -0.269 0.000 1.013 5 L CB -0.479 41.421 42.059 -0.264 0.000 1.326 5 L HN 0.759 nan 8.230 nan 0.000 0.525 6 W N 0.493 121.790 121.300 -0.005 0.000 2.363 6 W HA -0.078 4.565 4.660 -0.028 0.000 0.296 6 W C 1.332 177.847 176.519 -0.006 0.000 1.212 6 W CA 0.426 57.767 57.345 -0.005 0.000 1.260 6 W CB -0.111 29.347 29.460 -0.003 0.000 1.131 6 W HN 0.220 nan 8.180 nan 0.000 0.530 7 Q N -0.685 119.218 119.800 0.172 0.000 2.378 7 Q HA 0.377 4.700 4.340 -0.029 0.000 0.276 7 Q C -0.076 175.945 176.000 0.035 0.000 1.083 7 Q CA -1.083 54.775 55.803 0.092 0.000 0.856 7 Q CB 1.428 30.222 28.738 0.093 0.000 1.383 7 Q HN -0.165 nan 8.270 nan 0.000 0.458 8 R N 1.972 122.483 120.500 0.019 0.000 2.538 8 R HA 0.061 4.383 4.340 -0.029 0.000 0.282 8 R C -2.002 174.300 176.300 0.002 0.000 1.009 8 R CA -0.892 55.208 56.100 -0.000 0.000 1.063 8 R CB -0.185 30.114 30.300 -0.001 0.000 0.945 8 R HN 0.326 nan 8.270 nan 0.000 0.414 9 P HA 0.108 nan 4.420 nan 0.000 0.247 9 P C -0.709 176.588 177.300 -0.005 0.000 1.756 9 P CA 0.169 63.266 63.100 -0.006 0.000 1.117 9 P CB 0.220 31.910 31.700 -0.017 0.000 1.869 10 L N 2.700 123.924 121.223 0.002 0.000 2.343 10 L HA 0.632 4.954 4.340 -0.029 0.000 0.275 10 L C 0.364 177.236 176.870 0.004 0.000 1.056 10 L CA -0.900 53.941 54.840 0.001 0.000 0.804 10 L CB 1.985 44.046 42.059 0.003 0.000 1.203 10 L HN 0.054 nan 8.230 nan 0.000 0.440 11 V N 0.941 120.856 119.914 0.002 0.000 3.087 11 V HA 0.366 4.469 4.120 -0.029 0.000 0.306 11 V C -0.443 175.654 176.094 0.005 0.000 1.187 11 V CA -0.388 61.915 62.300 0.005 0.000 0.999 11 V CB 2.952 34.774 31.823 -0.001 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 T N 5.844 120.404 114.554 0.011 0.000 2.749 12 T HA 0.561 4.894 4.350 -0.029 0.000 0.295 12 T C -0.232 174.475 174.700 0.011 0.000 0.936 12 T CA 0.159 62.265 62.100 0.010 0.000 1.060 12 T CB 0.052 68.927 68.868 0.012 0.000 0.904 12 T HN 0.602 nan 8.240 nan 0.000 0.500 13 I N 0.431 121.004 120.570 0.005 0.000 2.693 13 I HA 0.741 4.893 4.170 -0.029 0.000 0.303 13 I C -0.542 175.575 176.117 -0.001 0.000 1.025 13 I CA -1.107 60.196 61.300 0.004 0.000 1.086 13 I CB 2.008 40.006 38.000 -0.003 0.000 1.268 13 I HN 0.324 nan 8.210 nan 0.000 0.440 14 K N 5.702 126.102 120.400 -0.000 0.000 2.502 14 K HA 0.694 4.996 4.320 -0.029 0.000 0.254 14 K C -1.901 174.692 176.600 -0.011 0.000 0.947 14 K CA -0.578 55.706 56.287 -0.005 0.000 0.834 14 K CB 1.431 33.931 32.500 0.000 0.000 1.112 14 K HN 0.709 nan 8.250 nan 0.000 0.427 15 I N 1.198 121.755 120.570 -0.021 0.000 2.644 15 I HA 0.342 4.495 4.170 -0.029 0.000 0.291 15 I C 0.473 176.565 176.117 -0.041 0.000 1.180 15 I CA -0.743 60.537 61.300 -0.033 0.000 1.040 15 I CB 1.762 39.732 38.000 -0.050 0.000 1.255 15 I HN 0.672 nan 8.210 nan 0.000 0.422 16 G N 3.337 112.111 108.800 -0.043 0.000 2.390 16 G HA2 0.154 4.097 3.960 -0.029 0.000 0.299 16 G HA3 0.154 4.097 3.960 -0.029 0.000 0.299 16 G C 1.158 176.041 174.900 -0.029 0.000 1.002 16 G CA 0.875 45.949 45.100 -0.043 0.000 0.979 16 G HN 2.272 nan 8.290 nan 0.000 0.513 17 G N -1.927 106.862 108.800 -0.020 0.000 2.245 17 G HA2 -0.263 3.680 3.960 -0.029 0.000 0.264 17 G HA3 -0.263 3.680 3.960 -0.029 0.000 0.264 17 G C 0.371 175.262 174.900 -0.014 0.000 0.985 17 G CA 1.305 46.397 45.100 -0.014 0.000 0.625 17 G HN 1.431 nan 8.290 nan 0.000 0.536 18 Q N -0.258 119.530 119.800 -0.020 0.000 2.266 18 Q HA 0.767 5.090 4.340 -0.029 0.000 0.261 18 Q C -0.759 175.231 176.000 -0.017 0.000 0.985 18 Q CA -1.119 54.673 55.803 -0.018 0.000 0.873 18 Q CB 2.119 30.843 28.738 -0.023 0.000 1.306 18 Q HN 0.105 nan 8.270 nan 0.000 0.447 19 L N 2.218 123.433 121.223 -0.012 0.000 2.289 19 L HA 0.477 4.800 4.340 -0.029 0.000 0.285 19 L C -0.271 176.593 176.870 -0.011 0.000 1.049 19 L CA 0.267 55.102 54.840 -0.009 0.000 0.804 19 L CB 0.851 42.907 42.059 -0.005 0.000 1.195 19 L HN 0.615 nan 8.230 nan 0.000 0.428 20 K N 1.557 121.950 120.400 -0.011 0.000 2.430 20 K HA 0.588 4.891 4.320 -0.029 0.000 0.268 20 K C -1.254 175.341 176.600 -0.008 0.000 1.043 20 K CA -0.874 55.406 56.287 -0.012 0.000 0.899 20 K CB 2.310 34.799 32.500 -0.018 0.000 1.472 20 K HN 0.466 nan 8.250 nan 0.000 0.451 21 E N 0.118 120.313 120.200 -0.008 0.000 2.238 21 E HA 0.692 5.025 4.350 -0.029 0.000 0.267 21 E C -1.873 174.722 176.600 -0.008 0.000 0.887 21 E CA -0.777 55.620 56.400 -0.005 0.000 0.769 21 E CB 1.857 31.555 29.700 -0.003 0.000 1.187 21 E HN 0.601 nan 8.360 nan 0.000 0.416 22 A N 3.969 126.785 122.820 -0.007 0.000 2.556 22 A HA 0.491 4.794 4.320 -0.029 0.000 0.294 22 A C -1.632 175.946 177.584 -0.010 0.000 1.091 22 A CA -0.741 51.290 52.037 -0.010 0.000 0.704 22 A CB 1.302 20.295 19.000 -0.012 0.000 1.300 22 A HN 0.637 nan 8.150 nan 0.000 0.406 23 L N 1.990 123.206 121.223 -0.012 0.000 2.276 23 L HA 0.322 4.645 4.340 -0.029 0.000 0.286 23 L C -1.038 175.822 176.870 -0.016 0.000 1.061 23 L CA -0.832 54.000 54.840 -0.013 0.000 0.807 23 L CB 0.951 43.002 42.059 -0.015 0.000 1.177 23 L HN 0.628 nan 8.230 nan 0.000 0.429 24 L N 5.017 126.229 121.223 -0.018 0.000 2.407 24 L HA 0.184 4.506 4.340 -0.029 0.000 0.282 24 L C -0.055 176.802 176.870 -0.023 0.000 1.110 24 L CA 0.404 55.231 54.840 -0.021 0.000 0.863 24 L CB 0.053 42.098 42.059 -0.024 0.000 1.207 24 L HN 0.447 nan 8.230 nan 0.000 0.454 25 D N 1.319 121.707 120.400 -0.021 0.000 2.454 25 D HA 0.161 4.784 4.640 -0.029 0.000 0.247 25 D C 1.178 177.467 176.300 -0.019 0.000 1.129 25 D CA -0.177 53.810 54.000 -0.021 0.000 0.877 25 D CB 1.188 41.977 40.800 -0.019 0.000 1.082 25 D HN 0.596 nan 8.370 nan 0.000 0.537 26 T N -0.164 114.376 114.554 -0.022 0.000 3.035 26 T HA 0.038 4.370 4.350 -0.029 0.000 0.268 26 T C 1.676 176.366 174.700 -0.016 0.000 1.109 26 T CA 0.600 62.690 62.100 -0.017 0.000 1.119 26 T CB 0.069 68.926 68.868 -0.018 0.000 0.900 26 T HN 0.307 nan 8.240 nan 0.000 0.503 27 G N 0.562 109.350 108.800 -0.020 0.000 2.985 27 G HA2 0.509 4.452 3.960 -0.029 0.000 0.209 27 G HA3 0.509 4.452 3.960 -0.029 0.000 0.209 27 G C 0.384 175.276 174.900 -0.012 0.000 1.165 27 G CA 0.012 45.101 45.100 -0.019 0.000 0.776 27 G HN 0.805 nan 8.290 nan 0.000 0.541 28 A N 0.360 123.174 122.820 -0.010 0.000 2.287 28 A HA 0.540 4.843 4.320 -0.029 0.000 0.317 28 A C 0.631 178.215 177.584 -0.001 0.000 1.220 28 A CA -0.525 51.510 52.037 -0.005 0.000 0.835 28 A CB 0.970 19.966 19.000 -0.006 0.000 1.180 28 A HN 0.041 nan 8.150 nan 0.000 0.500 29 D N 0.971 121.373 120.400 0.004 0.000 2.144 29 D HA -0.051 4.571 4.640 -0.029 0.000 0.200 29 D C -0.113 176.193 176.300 0.009 0.000 0.978 29 D CA 1.506 55.510 54.000 0.006 0.000 0.833 29 D CB 0.285 41.091 40.800 0.010 0.000 0.961 29 D HN 0.600 nan 8.370 nan 0.000 0.470 30 D N -0.392 120.014 120.400 0.010 0.000 2.374 30 D HA 0.246 4.869 4.640 -0.029 0.000 0.239 30 D C -0.364 175.942 176.300 0.010 0.000 0.991 30 D CA -0.316 53.692 54.000 0.014 0.000 0.960 30 D CB 1.660 42.471 40.800 0.019 0.000 1.284 30 D HN -0.276 nan 8.370 nan 0.000 0.512 31 T N 0.527 115.088 114.554 0.012 0.000 2.743 31 T HA 0.376 4.709 4.350 -0.029 0.000 0.293 31 T C -0.333 174.371 174.700 0.008 0.000 0.945 31 T CA -0.405 61.698 62.100 0.006 0.000 1.030 31 T CB 0.826 69.698 68.868 0.006 0.000 0.912 31 T HN 0.083 nan 8.240 nan 0.000 0.483 32 V N 6.626 126.541 119.914 0.001 0.000 2.483 32 V HA 0.639 4.742 4.120 -0.029 0.000 0.297 32 V C -1.154 174.933 176.094 -0.012 0.000 1.027 32 V CA -0.768 61.531 62.300 -0.002 0.000 0.855 32 V CB 1.028 32.851 31.823 0.001 0.000 0.995 32 V HN 0.767 nan 8.190 nan 0.000 0.424 33 L N 5.331 126.542 121.223 -0.019 0.000 2.319 33 L HA 0.637 4.960 4.340 -0.029 0.000 0.267 33 L C 0.303 177.153 176.870 -0.033 0.000 1.011 33 L CA -0.935 53.888 54.840 -0.029 0.000 0.818 33 L CB 1.992 44.026 42.059 -0.042 0.000 1.316 33 L HN 0.786 nan 8.230 nan 0.000 0.432 34 E N 0.584 120.765 120.200 -0.033 0.000 2.438 34 E HA 0.026 4.359 4.350 -0.029 0.000 0.261 34 E C -0.658 175.916 176.600 -0.043 0.000 1.103 34 E CA -0.650 55.731 56.400 -0.033 0.000 0.959 34 E CB 0.525 30.208 29.700 -0.029 0.000 0.958 34 E HN 0.303 nan 8.360 nan 0.000 0.447 35 E N 1.616 121.792 120.200 -0.041 0.000 2.529 35 E HA 0.016 4.349 4.350 -0.029 0.000 0.259 35 E C -0.007 176.564 176.600 -0.048 0.000 0.966 35 E CA 0.744 57.115 56.400 -0.048 0.000 0.937 35 E CB 0.382 30.058 29.700 -0.039 0.000 0.923 35 E HN 0.557 nan 8.360 nan 0.000 0.468 36 M N -0.941 118.623 119.600 -0.061 0.000 2.562 36 M HA 0.297 4.760 4.480 -0.029 0.000 0.281 36 M C -0.925 175.333 176.300 -0.070 0.000 1.195 36 M CA -0.791 54.473 55.300 -0.060 0.000 0.888 36 M CB 1.459 34.017 32.600 -0.070 0.000 1.731 36 M HN -0.037 nan 8.290 nan 0.000 0.493 37 S N 2.378 118.048 115.700 -0.050 0.000 2.465 37 S HA 0.403 4.856 4.470 -0.029 0.000 0.307 37 S C -0.638 173.915 174.600 -0.078 0.000 1.187 37 S CA -0.400 57.779 58.200 -0.035 0.000 1.141 37 S CB -0.495 62.696 63.200 -0.015 0.000 1.108 37 S HN 0.463 nan 8.310 nan 0.000 0.525 38 L N 6.510 127.664 121.223 -0.114 0.000 2.294 38 L HA 0.427 4.750 4.340 -0.029 0.000 0.283 38 L C -2.203 174.615 176.870 -0.087 0.000 1.015 38 L CA -2.221 52.468 54.840 -0.252 0.000 0.831 38 L CB 0.876 42.498 42.059 -0.729 0.000 1.217 38 L HN 0.302 nan 8.230 nan 0.000 0.420 39 P HA 0.242 nan 4.420 nan 0.000 0.253 39 P C 0.182 177.580 177.300 0.165 0.000 1.159 39 P CA 0.646 63.781 63.100 0.058 0.000 0.779 39 P CB 0.010 31.724 31.700 0.024 0.000 0.745 40 G N 1.568 110.524 108.800 0.260 0.000 2.325 40 G HA2 0.403 4.346 3.960 -0.029 0.000 0.285 40 G HA3 0.403 4.346 3.960 -0.029 0.000 0.285 40 G C -1.746 173.373 174.900 0.364 0.000 1.303 40 G CA -0.280 45.017 45.100 0.330 0.000 0.970 40 G HN 0.595 nan 8.290 nan 0.000 0.490 41 A N -0.389 122.561 122.820 0.217 0.000 2.337 41 A HA 0.969 5.272 4.320 -0.029 0.000 0.331 41 A C -0.486 177.031 177.584 -0.113 0.000 1.137 41 A CA 0.053 52.077 52.037 -0.021 0.000 0.807 41 A CB 0.960 19.906 19.000 -0.091 0.000 1.250 41 A HN 1.941 nan 8.150 nan 0.000 0.468 42 W N 0.790 121.900 121.300 -0.316 0.000 3.213 42 W HA 0.577 5.229 4.660 -0.012 0.000 0.318 42 W C -1.084 175.298 176.519 -0.228 0.000 1.248 42 W CA -1.018 56.080 57.345 -0.411 0.000 1.187 42 W CB 0.728 29.705 29.460 -0.805 0.000 1.403 42 W HN 0.885 nan 8.180 nan 0.000 0.556 43 K N 2.163 122.613 120.400 0.085 0.000 2.098 43 K HA 0.658 4.961 4.320 -0.029 0.000 0.258 43 K C -2.486 174.243 176.600 0.214 0.000 0.973 43 K CA -1.421 54.903 56.287 0.061 0.000 0.898 43 K CB 2.105 34.613 32.500 0.013 0.000 1.057 43 K HN 0.042 nan 8.250 nan 0.000 0.447 44 P HA 0.273 nan 4.420 nan 0.000 0.279 44 P C -1.336 176.021 177.300 0.095 0.000 1.252 44 P CA -0.516 62.704 63.100 0.201 0.000 0.811 44 P CB 1.384 33.199 31.700 0.192 0.000 1.035 45 K N -0.011 120.432 120.400 0.071 0.000 2.607 45 K HA 0.712 5.015 4.320 -0.029 0.000 0.287 45 K C -1.328 175.290 176.600 0.029 0.000 0.996 45 K CA -0.636 55.676 56.287 0.042 0.000 0.876 45 K CB 2.018 34.544 32.500 0.043 0.000 1.496 45 K HN 0.492 nan 8.250 nan 0.000 0.415 46 M N 2.752 122.366 119.600 0.023 0.000 2.386 46 M HA 0.613 5.076 4.480 -0.029 0.000 0.293 46 M C -1.014 175.313 176.300 0.046 0.000 1.120 46 M CA -0.779 54.540 55.300 0.031 0.000 0.909 46 M CB 0.764 33.362 32.600 -0.003 0.000 1.661 46 M HN 0.548 nan 8.290 nan 0.000 0.452 47 I N 0.575 121.186 120.570 0.068 0.000 2.740 47 I HA 0.986 5.139 4.170 -0.029 0.000 0.303 47 I C 0.346 176.518 176.117 0.091 0.000 1.044 47 I CA -1.285 60.053 61.300 0.063 0.000 1.064 47 I CB 2.297 40.324 38.000 0.045 0.000 1.249 47 I HN 0.819 nan 8.210 nan 0.000 0.433 48 G N 1.609 110.450 108.800 0.069 0.000 2.379 48 G HA2 0.683 4.626 3.960 -0.029 0.000 0.327 48 G HA3 0.683 4.626 3.960 -0.029 0.000 0.327 48 G C -0.449 174.471 174.900 0.032 0.000 1.145 48 G CA -0.529 44.612 45.100 0.068 0.000 0.905 48 G HN 1.038 nan 8.290 nan 0.000 0.466 49 G N 0.301 109.111 108.800 0.016 0.000 3.251 49 G HA2 0.452 4.395 3.960 -0.029 0.000 0.248 49 G HA3 0.452 4.395 3.960 -0.029 0.000 0.248 49 G C 0.458 175.346 174.900 -0.019 0.000 1.320 49 G CA -0.532 44.563 45.100 -0.008 0.000 0.982 49 G HN 0.434 nan 8.290 nan 0.000 0.575 50 I N 0.606 121.159 120.570 -0.029 0.000 2.235 50 I HA 0.111 4.263 4.170 -0.029 0.000 0.241 50 I C 2.793 178.880 176.117 -0.050 0.000 1.085 50 I CA 1.862 63.143 61.300 -0.033 0.000 1.378 50 I CB -0.359 37.622 38.000 -0.032 0.000 1.076 50 I HN 0.501 nan 8.210 nan 0.000 0.415 51 G N -0.809 107.949 108.800 -0.069 0.000 2.708 51 G HA2 0.346 4.289 3.960 -0.029 0.000 0.210 51 G HA3 0.346 4.289 3.960 -0.029 0.000 0.210 51 G C 0.857 175.667 174.900 -0.150 0.000 1.141 51 G CA 0.752 45.792 45.100 -0.101 0.000 0.788 51 G HN 0.779 nan 8.290 nan 0.000 0.531 52 G N -0.537 108.181 108.800 -0.137 0.000 2.204 52 G HA2 0.282 4.224 3.960 -0.029 0.000 0.153 52 G HA3 0.282 4.224 3.960 -0.029 0.000 0.153 52 G C -0.055 174.784 174.900 -0.101 0.000 1.295 52 G CA -0.234 44.771 45.100 -0.159 0.000 1.257 52 G HN 0.735 nan 8.290 nan 0.000 0.495 53 F N 0.938 120.887 119.950 -0.003 0.000 2.476 53 F HA 0.931 5.444 4.527 -0.023 0.000 0.358 53 F C 0.475 176.272 175.800 -0.004 0.000 1.091 53 F CA -1.045 56.954 58.000 -0.002 0.000 1.131 53 F CB 0.399 39.399 39.000 0.000 0.000 1.653 53 F HN 0.954 nan 8.300 nan 0.000 0.518 54 I N -2.841 118.042 120.570 0.520 0.000 2.842 54 I HA 0.475 4.628 4.170 -0.029 0.000 0.296 54 I C -1.646 174.609 176.117 0.230 0.000 1.538 54 I CA -1.238 60.277 61.300 0.359 0.000 0.994 54 I CB 2.012 40.094 38.000 0.135 0.000 1.372 54 I HN 0.284 nan 8.210 nan 0.000 0.478 55 K N 3.321 123.816 120.400 0.159 0.000 2.293 55 K HA 0.769 5.072 4.320 -0.029 0.000 0.267 55 K C -0.851 175.762 176.600 0.021 0.000 1.010 55 K CA -0.616 55.707 56.287 0.060 0.000 0.875 55 K CB 1.607 34.127 32.500 0.033 0.000 1.106 55 K HN 0.651 nan 8.250 nan 0.000 0.450 56 V N 0.769 120.685 119.914 0.003 0.000 3.040 56 V HA 0.695 4.798 4.120 -0.029 0.000 0.312 56 V C -0.568 175.472 176.094 -0.091 0.000 1.115 56 V CA -1.339 60.935 62.300 -0.044 0.000 0.998 56 V CB 2.013 33.829 31.823 -0.012 0.000 1.042 56 V HN 0.725 nan 8.190 nan 0.000 0.433 57 R N 2.070 122.440 120.500 -0.217 0.000 2.229 57 R HA 0.558 4.881 4.340 -0.029 0.000 0.328 57 R C -0.487 175.740 176.300 -0.121 0.000 1.009 57 R CA -0.504 55.374 56.100 -0.370 0.000 0.864 57 R CB 1.523 31.110 30.300 -1.190 0.000 1.085 57 R HN 0.936 nan 8.270 nan 0.000 0.453 58 Q N 3.925 123.722 119.800 -0.004 0.000 2.303 58 Q HA 0.188 4.511 4.340 -0.029 0.000 0.257 58 Q C -1.555 174.470 176.000 0.041 0.000 0.941 58 Q CA -0.627 55.218 55.803 0.070 0.000 0.931 58 Q CB 0.789 29.572 28.738 0.075 0.000 1.215 58 Q HN 0.663 nan 8.270 nan 0.000 0.437 59 Y N 2.352 122.706 120.300 0.090 0.000 2.352 59 Y HA 0.353 4.890 4.550 -0.022 0.000 0.339 59 Y C -0.459 175.480 175.900 0.065 0.000 0.992 59 Y CA -0.907 57.254 58.100 0.102 0.000 1.100 59 Y CB 1.640 40.145 38.460 0.075 0.000 1.192 59 Y HN 0.622 nan 8.280 nan 0.000 0.458 60 D N 1.577 122.107 120.400 0.216 0.000 2.228 60 D HA 0.306 4.928 4.640 -0.029 0.000 0.247 60 D C -0.536 175.835 176.300 0.120 0.000 0.995 60 D CA -0.514 53.566 54.000 0.134 0.000 0.903 60 D CB 1.307 42.159 40.800 0.087 0.000 1.205 60 D HN 0.562 nan 8.370 nan 0.000 0.459 61 Q N -0.260 119.589 119.800 0.082 0.000 2.470 61 Q HA -0.149 4.174 4.340 -0.029 0.000 0.294 61 Q C -0.597 175.440 176.000 0.062 0.000 1.356 61 Q CA 0.410 56.251 55.803 0.063 0.000 0.805 61 Q CB -0.979 27.795 28.738 0.060 0.000 1.157 61 Q HN 0.385 nan 8.270 nan 0.000 0.431 62 I N 1.265 121.870 120.570 0.059 0.000 2.331 62 I HA 0.237 4.390 4.170 -0.029 0.000 0.292 62 I C 0.337 176.463 176.117 0.016 0.000 0.998 62 I CA -0.846 60.473 61.300 0.032 0.000 1.267 62 I CB 1.030 39.034 38.000 0.008 0.000 1.386 62 I HN 0.202 nan 8.210 nan 0.000 0.476 63 L N 8.915 130.144 121.223 0.009 0.000 2.349 63 L HA 0.494 4.817 4.340 -0.029 0.000 0.275 63 L C -0.473 176.397 176.870 0.000 0.000 1.115 63 L CA 0.370 55.215 54.840 0.009 0.000 0.820 63 L CB 0.383 42.447 42.059 0.009 0.000 1.135 63 L HN 0.351 nan 8.230 nan 0.000 0.445 64 I N 4.012 124.586 120.570 0.006 0.000 2.582 64 I HA 0.396 4.549 4.170 -0.029 0.000 0.292 64 I C -0.764 175.363 176.117 0.017 0.000 1.066 64 I CA -0.689 60.614 61.300 0.004 0.000 1.053 64 I CB 2.070 40.070 38.000 0.001 0.000 1.241 64 I HN 0.562 nan 8.210 nan 0.000 0.421 65 E N 6.463 126.674 120.200 0.018 0.000 2.129 65 E HA 0.569 4.901 4.350 -0.029 0.000 0.268 65 E C -1.051 175.572 176.600 0.038 0.000 0.900 65 E CA -0.486 55.935 56.400 0.034 0.000 0.755 65 E CB 2.325 32.041 29.700 0.027 0.000 1.117 65 E HN 0.425 nan 8.360 nan 0.000 0.410 66 I N 2.254 122.858 120.570 0.057 0.000 2.355 66 I HA 0.118 4.271 4.170 -0.029 0.000 0.288 66 I C 0.339 176.504 176.117 0.079 0.000 0.999 66 I CA -0.918 60.406 61.300 0.041 0.000 1.163 66 I CB 1.493 39.500 38.000 0.012 0.000 1.316 66 I HN 0.782 nan 8.210 nan 0.000 0.454 67 C N 5.642 124.983 119.300 0.068 0.000 4.165 67 C HA -0.207 4.236 4.460 -0.029 0.000 0.299 67 C C 1.559 176.651 174.990 0.169 0.000 1.445 67 C CA 0.861 59.939 59.018 0.101 0.000 2.029 67 C CB -2.263 25.526 27.740 0.082 0.000 1.288 67 C HN 1.346 nan 8.230 nan 0.000 0.752 68 G N -0.394 108.473 108.800 0.112 0.000 2.157 68 G HA2 -0.214 3.729 3.960 -0.029 0.000 0.248 68 G HA3 -0.214 3.729 3.960 -0.029 0.000 0.248 68 G C -0.338 174.574 174.900 0.019 0.000 0.979 68 G CA 0.700 45.833 45.100 0.056 0.000 0.650 68 G HN 1.065 nan 8.290 nan 0.000 0.529 69 H N 0.246 119.317 119.070 0.002 0.000 2.495 69 H HA 0.637 5.176 4.556 -0.029 0.000 0.348 69 H C 0.235 175.564 175.328 0.002 0.000 1.113 69 H CA -0.424 55.626 56.048 0.002 0.000 1.195 69 H CB 1.248 31.012 29.762 0.003 0.000 1.521 69 H HN 0.202 nan 8.280 nan 0.000 0.509 70 K N 1.620 122.087 120.400 0.111 0.000 2.118 70 K HA 0.798 5.101 4.320 -0.029 0.000 0.267 70 K C -0.750 175.888 176.600 0.063 0.000 0.991 70 K CA -0.739 55.586 56.287 0.064 0.000 0.916 70 K CB 1.546 34.067 32.500 0.034 0.000 1.041 70 K HN 0.675 nan 8.250 nan 0.000 0.455 71 A N 2.650 125.496 122.820 0.043 0.000 2.594 71 A HA 0.621 4.924 4.320 -0.029 0.000 0.295 71 A C -1.610 175.990 177.584 0.027 0.000 1.071 71 A CA -0.735 51.322 52.037 0.035 0.000 0.685 71 A CB 1.164 20.182 19.000 0.030 0.000 1.285 71 A HN 0.475 nan 8.150 nan 0.000 0.405 72 I N 1.226 121.811 120.570 0.025 0.000 2.466 72 I HA 0.767 4.920 4.170 -0.029 0.000 0.289 72 I C 0.541 176.674 176.117 0.028 0.000 1.026 72 I CA 0.096 61.411 61.300 0.026 0.000 1.078 72 I CB 1.081 39.097 38.000 0.026 0.000 1.249 72 I HN 1.108 nan 8.210 nan 0.000 0.429 73 G N 4.065 112.884 108.800 0.032 0.000 2.489 73 G HA2 0.391 4.334 3.960 -0.029 0.000 0.305 73 G HA3 0.391 4.334 3.960 -0.029 0.000 0.305 73 G C -1.284 173.645 174.900 0.049 0.000 1.311 73 G CA -0.411 44.711 45.100 0.036 0.000 0.813 73 G HN 0.335 nan 8.290 nan 0.000 0.480 74 T N 0.200 114.785 114.554 0.052 0.000 2.884 74 T HA 0.523 4.856 4.350 -0.029 0.000 0.298 74 T C -0.272 174.468 174.700 0.067 0.000 0.998 74 T CA 0.050 62.193 62.100 0.072 0.000 1.124 74 T CB 1.310 70.217 68.868 0.065 0.000 0.931 74 T HN 0.509 nan 8.240 nan 0.000 0.531 75 V N 4.719 124.690 119.914 0.094 0.000 2.638 75 V HA 0.460 4.562 4.120 -0.029 0.000 0.306 75 V C -0.406 175.758 176.094 0.116 0.000 1.052 75 V CA -0.909 61.432 62.300 0.069 0.000 0.885 75 V CB 1.866 33.702 31.823 0.021 0.000 0.999 75 V HN 0.701 nan 8.190 nan 0.000 0.424 76 L N 4.897 126.163 121.223 0.071 0.000 2.309 76 L HA 0.740 5.063 4.340 -0.029 0.000 0.282 76 L C -0.714 176.174 176.870 0.030 0.000 1.036 76 L CA -0.814 54.065 54.840 0.065 0.000 0.806 76 L CB 1.802 43.883 42.059 0.036 0.000 1.220 76 L HN 0.317 nan 8.230 nan 0.000 0.429 77 V N 1.594 121.521 119.914 0.022 0.000 2.604 77 V HA 0.979 5.082 4.120 -0.029 0.000 0.305 77 V C 0.357 176.416 176.094 -0.059 0.000 1.043 77 V CA -0.216 62.068 62.300 -0.026 0.000 0.888 77 V CB 1.469 33.276 31.823 -0.027 0.000 0.995 77 V HN 1.053 nan 8.190 nan 0.000 0.429 78 G N 4.356 113.125 108.800 -0.051 0.000 2.345 78 G HA2 0.230 4.173 3.960 -0.029 0.000 0.285 78 G HA3 0.230 4.173 3.960 -0.029 0.000 0.285 78 G C -2.951 171.932 174.900 -0.027 0.000 1.297 78 G CA -0.394 44.678 45.100 -0.047 0.000 0.875 78 G HN 0.446 nan 8.290 nan 0.000 0.506 79 P HA 0.091 nan 4.420 nan 0.000 0.261 79 P C 0.347 177.639 177.300 -0.012 0.000 1.463 79 P CA 0.987 64.081 63.100 -0.010 0.000 0.834 79 P CB -0.648 31.054 31.700 0.003 0.000 1.715 80 T N 1.137 115.682 114.554 -0.015 0.000 2.928 80 T HA 0.417 4.750 4.350 -0.029 0.000 0.284 80 T C -1.285 173.404 174.700 -0.018 0.000 1.008 80 T CA -1.948 60.142 62.100 -0.016 0.000 1.057 80 T CB 1.158 70.018 68.868 -0.014 0.000 1.018 80 T HN -0.015 nan 8.240 nan 0.000 0.493 81 P HA 0.206 nan 4.420 nan 0.000 0.230 81 P C -0.444 176.847 177.300 -0.016 0.000 1.168 81 P CA 0.281 63.371 63.100 -0.018 0.000 0.793 81 P CB 0.157 31.846 31.700 -0.019 0.000 0.851 82 V N -0.437 119.468 119.914 -0.016 0.000 2.971 82 V HA 0.347 4.449 4.120 -0.029 0.000 0.309 82 V C -0.393 175.692 176.094 -0.016 0.000 1.130 82 V CA -1.192 61.099 62.300 -0.015 0.000 0.964 82 V CB 1.905 33.719 31.823 -0.014 0.000 1.029 82 V HN -0.135 nan 8.190 nan 0.000 0.427 83 N N 2.142 120.833 118.700 -0.016 0.000 2.497 83 N HA 0.533 5.256 4.740 -0.029 0.000 0.268 83 N C -0.913 174.588 175.510 -0.015 0.000 1.171 83 N CA 0.129 53.169 53.050 -0.017 0.000 0.948 83 N CB 1.577 40.053 38.487 -0.018 0.000 1.069 83 N HN 0.618 nan 8.380 nan 0.000 0.460 84 I N 3.002 123.563 120.570 -0.014 0.000 2.436 84 I HA 0.249 4.402 4.170 -0.029 0.000 0.289 84 I C -0.436 175.674 176.117 -0.011 0.000 1.010 84 I CA -0.699 60.593 61.300 -0.013 0.000 1.098 84 I CB 1.682 39.675 38.000 -0.011 0.000 1.266 84 I HN 0.198 nan 8.210 nan 0.000 0.434 85 I N 5.826 126.389 120.570 -0.012 0.000 2.301 85 I HA 0.365 4.518 4.170 -0.029 0.000 0.292 85 I C 0.861 176.971 176.117 -0.011 0.000 1.046 85 I CA -0.121 61.172 61.300 -0.012 0.000 1.282 85 I CB 0.319 38.310 38.000 -0.015 0.000 1.409 85 I HN 0.572 nan 8.210 nan 0.000 0.484 86 G N 5.558 114.354 108.800 -0.006 0.000 2.511 86 G HA2 0.403 4.346 3.960 -0.029 0.000 0.316 86 G HA3 0.403 4.346 3.960 -0.029 0.000 0.316 86 G C 0.843 175.741 174.900 -0.004 0.000 1.210 86 G CA -0.616 44.481 45.100 -0.005 0.000 0.969 86 G HN 0.581 nan 8.290 nan 0.000 0.492 87 R N 0.149 120.647 120.500 -0.003 0.000 2.211 87 R HA -0.151 4.172 4.340 -0.029 0.000 0.240 87 R C 2.259 178.560 176.300 0.001 0.000 1.144 87 R CA 1.428 57.527 56.100 -0.002 0.000 0.992 87 R CB -0.080 30.220 30.300 0.000 0.000 0.869 87 R HN 0.707 nan 8.270 nan 0.000 0.462 88 N N 1.097 119.800 118.700 0.005 0.000 2.289 88 N HA -0.177 4.546 4.740 -0.029 0.000 0.184 88 N C 1.524 177.039 175.510 0.007 0.000 1.016 88 N CA 1.335 54.391 53.050 0.009 0.000 0.872 88 N CB -0.208 38.288 38.487 0.015 0.000 0.973 88 N HN 0.303 nan 8.380 nan 0.000 0.433 89 L N -0.051 121.174 121.223 0.003 0.000 2.408 89 L HA 0.216 4.539 4.340 -0.029 0.000 0.215 89 L C 2.406 179.269 176.870 -0.011 0.000 1.081 89 L CA 0.013 54.852 54.840 -0.001 0.000 0.840 89 L CB -0.139 41.920 42.059 0.000 0.000 1.002 89 L HN -0.013 nan 8.230 nan 0.000 0.468 90 L N 0.117 121.330 121.223 -0.016 0.000 2.131 90 L HA -0.179 4.144 4.340 -0.029 0.000 0.210 90 L C 2.695 179.551 176.870 -0.023 0.000 1.092 90 L CA 1.878 56.702 54.840 -0.026 0.000 0.759 90 L CB -0.982 41.064 42.059 -0.022 0.000 0.903 90 L HN 0.451 nan 8.230 nan 0.000 0.435 91 T N -3.849 110.698 114.554 -0.011 0.000 2.951 91 T HA -0.163 4.170 4.350 -0.029 0.000 0.268 91 T C 1.733 176.430 174.700 -0.005 0.000 1.073 91 T CA 0.627 62.722 62.100 -0.007 0.000 1.134 91 T CB -0.160 68.709 68.868 0.000 0.000 0.884 91 T HN 0.353 nan 8.240 nan 0.000 0.479 92 Q N 0.871 120.669 119.800 -0.003 0.000 2.297 92 Q HA 0.157 4.480 4.340 -0.029 0.000 0.204 92 Q C 2.134 178.136 176.000 0.003 0.000 0.962 92 Q CA 0.943 56.750 55.803 0.006 0.000 0.879 92 Q CB -0.438 28.308 28.738 0.013 0.000 0.947 92 Q HN 0.848 nan 8.270 nan 0.000 0.462 93 I N -4.385 116.166 120.570 -0.031 0.000 3.812 93 I HA 0.375 4.528 4.170 -0.029 0.000 0.320 93 I C 0.862 176.923 176.117 -0.092 0.000 1.276 93 I CA 0.453 61.701 61.300 -0.086 0.000 1.164 93 I CB 0.106 37.994 38.000 -0.187 0.000 1.009 93 I HN 0.098 nan 8.210 nan 0.000 0.431 94 G N 1.267 110.044 108.800 -0.039 0.000 2.147 94 G HA2 -0.304 3.639 3.960 -0.029 0.000 0.244 94 G HA3 -0.304 3.639 3.960 -0.029 0.000 0.244 94 G C 0.235 175.111 174.900 -0.040 0.000 1.005 94 G CA 0.048 45.134 45.100 -0.024 0.000 0.713 94 G HN 0.608 nan 8.290 nan 0.000 0.515 95 C N 2.165 121.434 119.300 -0.051 0.000 2.585 95 C HA 0.792 5.235 4.460 -0.029 0.000 0.406 95 C C 1.226 176.204 174.990 -0.021 0.000 1.312 95 C CA 0.774 59.765 59.018 -0.045 0.000 1.924 95 C CB -0.419 27.288 27.740 -0.055 0.000 2.578 95 C HN 1.055 nan 8.230 nan 0.000 0.580 96 T N 4.397 118.945 114.554 -0.012 0.000 2.916 96 T HA 0.667 5.000 4.350 -0.029 0.000 0.292 96 T C -0.945 173.763 174.700 0.014 0.000 1.064 96 T CA -0.871 61.230 62.100 0.002 0.000 1.011 96 T CB 1.436 70.305 68.868 0.002 0.000 1.152 96 T HN 0.569 nan 8.240 nan 0.000 0.510 97 L N 1.804 123.047 121.223 0.033 0.000 2.329 97 L HA 0.624 4.947 4.340 -0.029 0.000 0.279 97 L C -0.855 176.072 176.870 0.095 0.000 1.014 97 L CA -0.515 54.364 54.840 0.065 0.000 0.814 97 L CB 1.348 43.450 42.059 0.072 0.000 1.257 97 L HN 0.765 nan 8.230 nan 0.000 0.424 98 N N 4.686 123.453 118.700 0.112 0.000 2.249 98 N HA 0.636 5.359 4.740 -0.029 0.000 0.296 98 N C -1.356 174.273 175.510 0.198 0.000 1.051 98 N CA -0.188 52.915 53.050 0.088 0.000 0.815 98 N CB 2.475 40.981 38.487 0.031 0.000 1.487 98 N HN 0.482 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.510 4.527 -0.029 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574