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 3kdd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.805 120.620 119.800 0.025 0.000 2.307 2 Q HA 0.681 5.020 4.340 -0.003 0.000 0.262 2 Q C -1.109 174.911 176.000 0.032 0.000 0.961 2 Q CA -0.656 55.163 55.803 0.026 0.000 0.882 2 Q CB 0.999 29.759 28.738 0.036 0.000 1.264 2 Q HN 0.399 nan 8.270 nan 0.000 0.446 3 I N 3.952 124.537 120.570 0.025 0.000 2.410 3 I HA 0.256 4.424 4.170 -0.003 0.000 0.286 3 I C 0.314 176.448 176.117 0.027 0.000 1.009 3 I CA -0.727 60.590 61.300 0.028 0.000 1.111 3 I CB 1.878 39.883 38.000 0.009 0.000 1.262 3 I HN 0.698 nan 8.210 nan 0.000 0.443 4 T N 3.476 118.068 114.554 0.064 0.000 2.816 4 T HA 0.465 4.813 4.350 -0.003 0.000 0.282 4 T C 0.465 175.143 174.700 -0.037 0.000 0.993 4 T CA -0.527 61.603 62.100 0.050 0.000 0.994 4 T CB 1.267 70.290 68.868 0.259 0.000 1.025 4 T HN 0.481 nan 8.240 nan 0.000 0.529 5 L N -0.120 120.952 121.223 -0.251 0.000 2.965 5 L HA 0.327 4.666 4.340 -0.003 0.000 0.254 5 L C 1.063 177.753 176.870 -0.300 0.000 1.220 5 L CA -0.583 54.105 54.840 -0.254 0.000 1.023 5 L CB -0.224 41.672 42.059 -0.272 0.000 1.355 5 L HN 0.765 nan 8.230 nan 0.000 0.545 6 W N 1.635 122.930 121.300 -0.009 0.000 2.374 6 W HA -0.083 4.576 4.660 -0.002 0.000 0.288 6 W C 1.341 177.854 176.519 -0.010 0.000 1.218 6 W CA 0.402 57.741 57.345 -0.010 0.000 1.245 6 W CB -0.006 29.450 29.460 -0.007 0.000 1.126 6 W HN 0.100 nan 8.180 nan 0.000 0.545 7 K N 0.063 120.564 120.400 0.168 0.000 2.346 7 K HA 0.537 4.855 4.320 -0.003 0.000 0.238 7 K C -0.175 176.445 176.600 0.034 0.000 1.039 7 K CA -1.099 55.242 56.287 0.090 0.000 0.861 7 K CB 0.835 33.387 32.500 0.087 0.000 1.278 7 K HN -0.270 nan 8.250 nan 0.000 0.460 8 R N 1.448 121.959 120.500 0.020 0.000 2.538 8 R HA 0.051 4.389 4.340 -0.003 0.000 0.282 8 R C -1.890 174.411 176.300 0.003 0.000 1.009 8 R CA -1.134 54.966 56.100 0.001 0.000 1.063 8 R CB -0.027 30.273 30.300 0.000 0.000 0.945 8 R HN 0.452 nan 8.270 nan 0.000 0.414 9 P HA 0.060 nan 4.420 nan 0.000 0.237 9 P C -0.700 176.597 177.300 -0.005 0.000 1.788 9 P CA 0.198 63.294 63.100 -0.007 0.000 1.061 9 P CB 0.041 31.730 31.700 -0.019 0.000 1.967 10 L N 2.654 123.878 121.223 0.002 0.000 2.292 10 L HA 0.439 4.777 4.340 -0.003 0.000 0.284 10 L C 0.886 177.759 176.870 0.005 0.000 1.065 10 L CA -0.742 54.099 54.840 0.001 0.000 0.806 10 L CB 1.482 43.543 42.059 0.004 0.000 1.175 10 L HN 0.099 nan 8.230 nan 0.000 0.431 11 V N -0.601 119.315 119.914 0.003 0.000 3.102 11 V HA 0.607 4.725 4.120 -0.003 0.000 0.312 11 V C -0.077 176.021 176.094 0.007 0.000 1.135 11 V CA -0.656 61.648 62.300 0.007 0.000 1.022 11 V CB 1.931 33.757 31.823 0.005 0.000 1.056 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 4.294 118.855 114.554 0.012 0.000 2.817 12 T HA 0.638 4.986 4.350 -0.003 0.000 0.293 12 T C 0.063 174.771 174.700 0.013 0.000 0.964 12 T CA 0.105 62.212 62.100 0.011 0.000 1.085 12 T CB 0.393 69.268 68.868 0.012 0.000 0.921 12 T HN 0.904 nan 8.240 nan 0.000 0.502 13 I N -0.041 120.533 120.570 0.008 0.000 2.863 13 I HA 0.780 4.948 4.170 -0.003 0.000 0.311 13 I C -0.489 175.630 176.117 0.004 0.000 1.026 13 I CA -1.287 60.018 61.300 0.009 0.000 1.077 13 I CB 1.986 39.988 38.000 0.004 0.000 1.262 13 I HN 0.368 nan 8.210 nan 0.000 0.461 14 K N 4.449 124.852 120.400 0.005 0.000 2.463 14 K HA 0.687 5.006 4.320 -0.003 0.000 0.255 14 K C -1.878 174.719 176.600 -0.006 0.000 0.942 14 K CA -0.638 55.648 56.287 -0.001 0.000 0.814 14 K CB 2.074 34.575 32.500 0.001 0.000 1.122 14 K HN 0.827 nan 8.250 nan 0.000 0.425 15 I N 2.915 123.476 120.570 -0.016 0.000 2.610 15 I HA 0.367 4.535 4.170 -0.003 0.000 0.289 15 I C 0.174 176.270 176.117 -0.035 0.000 1.163 15 I CA 0.064 61.349 61.300 -0.026 0.000 1.044 15 I CB 1.829 39.810 38.000 -0.032 0.000 1.251 15 I HN 0.883 nan 8.210 nan 0.000 0.424 16 G N 4.685 113.463 108.800 -0.037 0.000 2.273 16 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.280 16 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.280 16 G C 1.007 175.891 174.900 -0.027 0.000 1.047 16 G CA 0.422 45.499 45.100 -0.039 0.000 0.869 16 G HN 2.055 nan 8.290 nan 0.000 0.502 17 G N -2.246 106.542 108.800 -0.020 0.000 2.175 17 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.265 17 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.265 17 G C 0.222 175.114 174.900 -0.014 0.000 0.979 17 G CA 1.315 46.406 45.100 -0.014 0.000 0.663 17 G HN 1.185 nan 8.290 nan 0.000 0.533 18 Q N -0.852 118.938 119.800 -0.017 0.000 2.377 18 Q HA 0.679 5.017 4.340 -0.003 0.000 0.271 18 Q C -0.351 175.641 176.000 -0.013 0.000 1.077 18 Q CA -0.986 54.808 55.803 -0.016 0.000 0.820 18 Q CB 1.910 30.636 28.738 -0.020 0.000 1.347 18 Q HN 0.141 nan 8.270 nan 0.000 0.444 19 L N 1.953 123.171 121.223 -0.010 0.000 2.305 19 L HA 0.379 4.718 4.340 -0.003 0.000 0.281 19 L C -0.094 176.771 176.870 -0.008 0.000 1.085 19 L CA 0.437 55.273 54.840 -0.006 0.000 0.813 19 L CB 0.500 42.557 42.059 -0.003 0.000 1.157 19 L HN 0.457 nan 8.230 nan 0.000 0.436 20 K N 1.703 122.099 120.400 -0.007 0.000 2.482 20 K HA 0.499 4.817 4.320 -0.003 0.000 0.257 20 K C -1.024 175.573 176.600 -0.005 0.000 0.969 20 K CA -0.746 55.536 56.287 -0.009 0.000 0.842 20 K CB 2.005 34.497 32.500 -0.014 0.000 1.359 20 K HN 0.435 nan 8.250 nan 0.000 0.441 21 E N 0.820 121.017 120.200 -0.005 0.000 2.249 21 E HA 0.586 4.934 4.350 -0.003 0.000 0.280 21 E C -1.079 175.517 176.600 -0.006 0.000 1.016 21 E CA -0.737 55.661 56.400 -0.003 0.000 0.830 21 E CB 1.635 31.334 29.700 -0.003 0.000 1.081 21 E HN 0.525 nan 8.360 nan 0.000 0.395 22 A N 2.786 125.604 122.820 -0.005 0.000 2.539 22 A HA 0.512 4.830 4.320 -0.003 0.000 0.296 22 A C -1.579 176.000 177.584 -0.008 0.000 1.073 22 A CA -0.739 51.294 52.037 -0.007 0.000 0.700 22 A CB 1.189 20.185 19.000 -0.007 0.000 1.296 22 A HN 0.489 nan 8.150 nan 0.000 0.405 23 L N 1.750 122.967 121.223 -0.010 0.000 2.276 23 L HA 0.539 4.877 4.340 -0.003 0.000 0.286 23 L C -0.677 176.184 176.870 -0.016 0.000 1.061 23 L CA -0.246 54.586 54.840 -0.013 0.000 0.807 23 L CB 0.725 42.775 42.059 -0.016 0.000 1.177 23 L HN 0.597 nan 8.230 nan 0.000 0.429 24 L N 4.975 126.187 121.223 -0.018 0.000 2.369 24 L HA 0.266 4.604 4.340 -0.003 0.000 0.279 24 L C -0.499 176.356 176.870 -0.024 0.000 1.108 24 L CA -0.003 54.824 54.840 -0.021 0.000 0.852 24 L CB 0.338 42.382 42.059 -0.025 0.000 1.169 24 L HN 0.605 nan 8.230 nan 0.000 0.452 25 D N 1.867 122.253 120.400 -0.022 0.000 2.420 25 D HA 0.100 4.738 4.640 -0.003 0.000 0.255 25 D C 1.121 177.408 176.300 -0.023 0.000 1.185 25 D CA -0.421 53.564 54.000 -0.024 0.000 0.904 25 D CB 1.348 42.134 40.800 -0.024 0.000 1.102 25 D HN 0.562 nan 8.370 nan 0.000 0.534 26 T N -0.351 114.188 114.554 -0.024 0.000 3.007 26 T HA 0.021 4.369 4.350 -0.003 0.000 0.270 26 T C 1.753 176.442 174.700 -0.019 0.000 1.107 26 T CA 0.749 62.837 62.100 -0.019 0.000 1.118 26 T CB 0.041 68.900 68.868 -0.016 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.750 109.535 108.800 -0.025 0.000 2.813 27 G HA2 0.461 4.419 3.960 -0.003 0.000 0.209 27 G HA3 0.461 4.419 3.960 -0.003 0.000 0.209 27 G C 0.498 175.382 174.900 -0.027 0.000 1.150 27 G CA 0.053 45.136 45.100 -0.028 0.000 0.785 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.509 123.316 122.820 -0.023 0.000 2.260 28 A HA 0.527 4.846 4.320 -0.003 0.000 0.314 28 A C 0.679 178.257 177.584 -0.010 0.000 1.257 28 A CA -0.452 51.573 52.037 -0.020 0.000 0.871 28 A CB 0.813 19.801 19.000 -0.019 0.000 1.166 28 A HN 0.042 nan 8.150 nan 0.000 0.522 29 D N 0.926 121.323 120.400 -0.006 0.000 2.117 29 D HA -0.052 4.586 4.640 -0.003 0.000 0.197 29 D C 0.114 176.419 176.300 0.008 0.000 0.987 29 D CA 1.633 55.635 54.000 0.003 0.000 0.829 29 D CB 0.207 41.013 40.800 0.009 0.000 0.961 29 D HN 0.637 nan 8.370 nan 0.000 0.460 30 D N -0.815 119.590 120.400 0.009 0.000 2.414 30 D HA 0.283 4.921 4.640 -0.003 0.000 0.241 30 D C -0.393 175.914 176.300 0.012 0.000 1.008 30 D CA -0.359 53.651 54.000 0.016 0.000 1.001 30 D CB 1.482 42.298 40.800 0.025 0.000 1.277 30 D HN -0.255 nan 8.370 nan 0.000 0.538 31 T N 0.507 115.073 114.554 0.019 0.000 2.767 31 T HA 0.418 4.766 4.350 -0.003 0.000 0.284 31 T C -0.528 174.183 174.700 0.020 0.000 0.973 31 T CA -0.487 61.622 62.100 0.015 0.000 0.996 31 T CB 1.090 69.968 68.868 0.018 0.000 0.927 31 T HN 0.104 nan 8.240 nan 0.000 0.456 32 V N 6.167 126.087 119.914 0.009 0.000 2.577 32 V HA 0.623 4.741 4.120 -0.003 0.000 0.303 32 V C -1.403 174.690 176.094 -0.002 0.000 1.042 32 V CA -0.851 61.454 62.300 0.009 0.000 0.872 32 V CB 1.148 32.973 31.823 0.005 0.000 0.998 32 V HN 0.709 nan 8.190 nan 0.000 0.423 33 I N 4.440 125.008 120.570 -0.004 0.000 2.740 33 I HA 0.521 4.689 4.170 -0.003 0.000 0.303 33 I C 0.482 176.585 176.117 -0.023 0.000 1.044 33 I CA -0.693 60.597 61.300 -0.016 0.000 1.064 33 I CB 2.053 40.039 38.000 -0.024 0.000 1.249 33 I HN 0.661 nan 8.210 nan 0.000 0.433 34 E N 1.625 121.809 120.200 -0.026 0.000 2.422 34 E HA -0.045 4.304 4.350 -0.003 0.000 0.260 34 E C -0.171 176.405 176.600 -0.041 0.000 1.108 34 E CA -0.156 56.226 56.400 -0.030 0.000 0.943 34 E CB 0.479 30.163 29.700 -0.026 0.000 0.961 34 E HN 0.349 nan 8.360 nan 0.000 0.443 35 E N 2.308 122.481 120.200 -0.044 0.000 2.900 35 E HA -0.097 4.251 4.350 -0.003 0.000 0.259 35 E C -0.635 175.929 176.600 -0.059 0.000 0.918 35 E CA 1.065 57.432 56.400 -0.055 0.000 0.960 35 E CB -0.017 29.655 29.700 -0.048 0.000 0.908 35 E HN 0.451 nan 8.360 nan 0.000 0.511 36 M N 1.052 120.604 119.600 -0.080 0.000 2.895 36 M HA 0.417 4.895 4.480 -0.003 0.000 0.271 36 M C -1.321 174.905 176.300 -0.123 0.000 1.174 36 M CA -0.814 54.433 55.300 -0.089 0.000 0.816 36 M CB 1.479 34.025 32.600 -0.091 0.000 1.647 36 M HN 0.091 nan 8.290 nan 0.000 0.506 37 S N 1.915 117.545 115.700 -0.116 0.000 2.422 37 S HA 0.747 5.215 4.470 -0.003 0.000 0.308 37 S C -0.720 173.762 174.600 -0.197 0.000 1.097 37 S CA -0.718 57.404 58.200 -0.129 0.000 1.099 37 S CB 0.445 63.606 63.200 -0.065 0.000 0.976 37 S HN 0.482 nan 8.310 nan 0.000 0.471 38 L N 4.652 125.664 121.223 -0.351 0.000 2.333 38 L HA 0.610 4.948 4.340 -0.003 0.000 0.269 38 L C -2.092 174.636 176.870 -0.236 0.000 1.010 38 L CA -2.383 52.191 54.840 -0.443 0.000 0.818 38 L CB 1.865 43.351 42.059 -0.956 0.000 1.306 38 L HN 0.374 nan 8.230 nan 0.000 0.430 39 P HA 0.413 nan 4.420 nan 0.000 0.276 39 P C -0.057 177.356 177.300 0.188 0.000 1.244 39 P CA 0.175 63.305 63.100 0.051 0.000 0.801 39 P CB 1.333 33.052 31.700 0.032 0.000 1.006 40 G N 0.805 109.725 108.800 0.199 0.000 2.660 40 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.247 40 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.247 40 G C -0.868 174.194 174.900 0.269 0.000 1.328 40 G CA -0.841 44.384 45.100 0.208 0.000 0.884 40 G HN 0.696 nan 8.290 nan 0.000 0.531 41 R N -0.165 120.429 120.500 0.157 0.000 2.500 41 R HA 0.576 4.914 4.340 -0.003 0.000 0.275 41 R C 0.326 176.631 176.300 0.009 0.000 1.051 41 R CA -0.068 56.068 56.100 0.059 0.000 1.088 41 R CB 0.955 31.227 30.300 -0.047 0.000 1.063 41 R HN 0.721 nan 8.270 nan 0.000 0.511 42 W N 1.601 122.742 121.300 -0.265 0.000 2.799 42 W HA 0.533 5.190 4.660 -0.004 0.000 0.349 42 W C -1.153 175.212 176.519 -0.257 0.000 1.100 42 W CA -1.039 56.014 57.345 -0.486 0.000 1.174 42 W CB 0.742 29.629 29.460 -0.955 0.000 1.427 42 W HN 0.492 nan 8.180 nan 0.000 0.547 43 K N 1.512 121.910 120.400 -0.004 0.000 2.400 43 K HA 0.639 4.957 4.320 -0.003 0.000 0.246 43 K C -2.874 173.832 176.600 0.176 0.000 0.995 43 K CA -1.924 54.318 56.287 -0.074 0.000 0.840 43 K CB 2.212 34.663 32.500 -0.080 0.000 1.293 43 K HN 0.057 nan 8.250 nan 0.000 0.445 44 P HA 0.239 nan 4.420 nan 0.000 0.278 44 P C -1.321 176.056 177.300 0.129 0.000 1.238 44 P CA -0.331 62.895 63.100 0.209 0.000 0.794 44 P CB 1.130 32.900 31.700 0.116 0.000 0.955 45 K N 1.786 122.264 120.400 0.129 0.000 2.551 45 K HA 0.535 4.853 4.320 -0.003 0.000 0.269 45 K C -1.178 175.481 176.600 0.099 0.000 0.949 45 K CA -0.738 55.605 56.287 0.094 0.000 0.849 45 K CB 1.516 34.066 32.500 0.084 0.000 1.411 45 K HN 0.322 nan 8.250 nan 0.000 0.432 46 M N 5.161 124.826 119.600 0.107 0.000 2.181 46 M HA 0.409 4.887 4.480 -0.003 0.000 0.323 46 M C -0.411 176.026 176.300 0.230 0.000 1.004 46 M CA -0.690 54.708 55.300 0.162 0.000 0.941 46 M CB 0.718 33.392 32.600 0.122 0.000 1.579 46 M HN 0.554 nan 8.290 nan 0.000 0.427 47 I N -0.056 120.643 120.570 0.214 0.000 2.474 47 I HA 0.970 5.138 4.170 -0.003 0.000 0.294 47 I C 0.081 176.180 176.117 -0.030 0.000 1.005 47 I CA -0.766 60.606 61.300 0.120 0.000 1.113 47 I CB 2.150 40.174 38.000 0.040 0.000 1.289 47 I HN 0.644 nan 8.210 nan 0.000 0.436 48 G N 2.991 111.609 108.800 -0.305 0.000 2.461 48 G HA2 0.751 4.709 3.960 -0.003 0.000 0.323 48 G HA3 0.751 4.709 3.960 -0.003 0.000 0.323 48 G C -0.584 174.008 174.900 -0.513 0.000 1.229 48 G CA -0.593 43.913 45.100 -0.990 0.000 0.941 48 G HN 1.080 nan 8.290 nan 0.000 0.477 49 G N 0.150 108.674 108.800 -0.460 0.000 2.911 49 G HA2 0.490 4.448 3.960 -0.003 0.000 0.299 49 G HA3 0.490 4.448 3.960 -0.003 0.000 0.299 49 G C -0.971 173.808 174.900 -0.203 0.000 1.283 49 G CA -0.904 44.046 45.100 -0.249 0.000 0.805 49 G HN 0.614 nan 8.290 nan 0.000 0.548 50 I N 1.302 121.797 120.570 -0.124 0.000 2.710 50 I HA 0.332 4.500 4.170 -0.003 0.000 0.286 50 I C 1.569 177.637 176.117 -0.081 0.000 1.181 50 I CA 2.382 63.630 61.300 -0.086 0.000 1.430 50 I CB 0.979 38.943 38.000 -0.060 0.000 1.367 50 I HN 1.317 nan 8.210 nan 0.000 0.577 51 G N 3.189 111.954 108.800 -0.058 0.000 2.268 51 G HA2 0.018 3.976 3.960 -0.003 0.000 0.240 51 G HA3 0.018 3.976 3.960 -0.003 0.000 0.240 51 G C 0.658 175.542 174.900 -0.027 0.000 1.010 51 G CA -0.107 44.971 45.100 -0.035 0.000 0.618 51 G HN 1.702 nan 8.290 nan 0.000 0.516 52 G N -1.277 107.473 108.800 -0.083 0.000 2.255 52 G HA2 0.434 4.392 3.960 -0.003 0.000 0.216 52 G HA3 0.434 4.392 3.960 -0.003 0.000 0.216 52 G C -0.783 173.994 174.900 -0.205 0.000 1.307 52 G CA -0.126 44.949 45.100 -0.042 0.000 1.162 52 G HN 1.075 nan 8.290 nan 0.000 0.494 53 F N 1.034 120.985 119.950 0.003 0.000 2.522 53 F HA 0.807 5.334 4.527 -0.001 0.000 0.324 53 F C 0.867 176.670 175.800 0.004 0.000 1.077 53 F CA -0.567 57.436 58.000 0.004 0.000 0.944 53 F CB 1.960 40.964 39.000 0.006 0.000 1.175 53 F HN 0.634 nan 8.300 nan 0.000 0.468 54 I N -0.817 119.852 120.570 0.164 0.000 2.785 54 I HA 0.607 4.775 4.170 -0.003 0.000 0.302 54 I C -1.285 174.898 176.117 0.110 0.000 1.069 54 I CA -1.132 60.231 61.300 0.104 0.000 1.045 54 I CB 2.272 40.298 38.000 0.044 0.000 1.236 54 I HN 0.422 nan 8.210 nan 0.000 0.429 55 K N 4.135 124.582 120.400 0.078 0.000 2.234 55 K HA 0.616 4.934 4.320 -0.003 0.000 0.282 55 K C -0.539 176.083 176.600 0.036 0.000 1.039 55 K CA -0.613 55.716 56.287 0.069 0.000 0.928 55 K CB 1.902 34.441 32.500 0.064 0.000 1.039 55 K HN 0.595 nan 8.250 nan 0.000 0.470 56 V N -0.364 119.572 119.914 0.038 0.000 3.141 56 V HA 0.568 4.686 4.120 -0.003 0.000 0.312 56 V C -0.862 175.216 176.094 -0.027 0.000 1.157 56 V CA -1.373 60.922 62.300 -0.009 0.000 1.041 56 V CB 1.934 33.765 31.823 0.015 0.000 1.071 56 V HN 0.676 nan 8.190 nan 0.000 0.441 57 R N 1.630 122.043 120.500 -0.146 0.000 2.294 57 R HA 0.485 4.823 4.340 -0.003 0.000 0.319 57 R C -0.674 175.596 176.300 -0.050 0.000 0.984 57 R CA -0.432 55.523 56.100 -0.243 0.000 0.861 57 R CB 1.759 31.526 30.300 -0.888 0.000 1.104 57 R HN 0.899 nan 8.270 nan 0.000 0.451 58 Q N 3.548 123.368 119.800 0.034 0.000 2.331 58 Q HA 0.196 4.534 4.340 -0.003 0.000 0.257 58 Q C -1.427 174.529 176.000 -0.074 0.000 0.957 58 Q CA -0.447 55.378 55.803 0.037 0.000 0.923 58 Q CB 0.674 29.453 28.738 0.068 0.000 1.212 58 Q HN 0.504 nan 8.270 nan 0.000 0.443 59 Y N 2.348 122.714 120.300 0.110 0.000 2.341 59 Y HA 0.322 4.871 4.550 -0.002 0.000 0.337 59 Y C -0.143 175.799 175.900 0.070 0.000 1.014 59 Y CA -0.735 57.427 58.100 0.104 0.000 1.111 59 Y CB 1.423 39.928 38.460 0.075 0.000 1.194 59 Y HN 0.577 nan 8.280 nan 0.000 0.462 60 D N 1.913 122.427 120.400 0.190 0.000 2.217 60 D HA 0.176 4.814 4.640 -0.003 0.000 0.248 60 D C -0.280 176.087 176.300 0.111 0.000 1.008 60 D CA -0.454 53.619 54.000 0.121 0.000 0.914 60 D CB 1.563 42.410 40.800 0.078 0.000 1.182 60 D HN 0.609 nan 8.370 nan 0.000 0.451 61 Q N 0.107 119.955 119.800 0.079 0.000 2.470 61 Q HA -0.158 4.180 4.340 -0.003 0.000 0.294 61 Q C -0.878 175.158 176.000 0.060 0.000 1.356 61 Q CA 0.268 56.108 55.803 0.061 0.000 0.805 61 Q CB -0.574 28.196 28.738 0.053 0.000 1.157 61 Q HN 0.368 nan 8.270 nan 0.000 0.431 62 I N 1.291 121.897 120.570 0.061 0.000 2.365 62 I HA 0.262 4.430 4.170 -0.003 0.000 0.291 62 I C 0.987 177.120 176.117 0.025 0.000 1.004 62 I CA -0.423 60.901 61.300 0.041 0.000 1.311 62 I CB 1.008 39.031 38.000 0.038 0.000 1.401 62 I HN 0.207 nan 8.210 nan 0.000 0.491 63 I N 7.104 127.683 120.570 0.015 0.000 2.556 63 I HA 0.206 4.375 4.170 -0.003 0.000 0.284 63 I C 0.129 176.250 176.117 0.006 0.000 1.114 63 I CA 0.407 61.714 61.300 0.012 0.000 1.418 63 I CB 0.645 38.650 38.000 0.008 0.000 1.394 63 I HN 0.450 nan 8.210 nan 0.000 0.552 64 I N 6.234 126.812 120.570 0.012 0.000 2.722 64 I HA 0.332 4.500 4.170 -0.003 0.000 0.292 64 I C -1.202 174.927 176.117 0.021 0.000 1.267 64 I CA -0.405 60.902 61.300 0.011 0.000 1.036 64 I CB 2.071 40.077 38.000 0.010 0.000 1.281 64 I HN 0.578 nan 8.210 nan 0.000 0.423 65 E N 7.111 127.323 120.200 0.020 0.000 2.171 65 E HA 0.598 4.946 4.350 -0.003 0.000 0.271 65 E C -1.510 175.113 176.600 0.040 0.000 0.916 65 E CA -0.724 55.697 56.400 0.034 0.000 0.774 65 E CB 1.800 31.515 29.700 0.024 0.000 1.128 65 E HN 0.496 nan 8.360 nan 0.000 0.403 66 I N 3.739 124.347 120.570 0.063 0.000 2.410 66 I HA 0.192 4.360 4.170 -0.003 0.000 0.286 66 I C -0.115 176.053 176.117 0.086 0.000 1.009 66 I CA -0.690 60.640 61.300 0.050 0.000 1.111 66 I CB 1.518 39.533 38.000 0.025 0.000 1.262 66 I HN 0.727 nan 8.210 nan 0.000 0.443 67 C N 5.425 124.767 119.300 0.071 0.000 4.274 67 C HA -0.176 4.282 4.460 -0.003 0.000 0.297 67 C C 1.685 176.782 174.990 0.178 0.000 1.446 67 C CA 0.977 60.056 59.018 0.101 0.000 2.016 67 C CB -2.318 25.468 27.740 0.076 0.000 1.273 67 C HN 1.329 nan 8.230 nan 0.000 0.782 68 G N -1.518 107.351 108.800 0.116 0.000 2.199 68 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.254 68 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.254 68 G C -0.070 174.843 174.900 0.023 0.000 0.982 68 G CA 0.529 45.664 45.100 0.059 0.000 0.632 68 G HN 0.857 nan 8.290 nan 0.000 0.529 69 H N 1.314 120.385 119.070 0.003 0.000 2.562 69 H HA 0.315 4.869 4.556 -0.003 0.000 0.314 69 H C 0.205 175.535 175.328 0.003 0.000 1.079 69 H CA -0.186 55.864 56.048 0.004 0.000 1.349 69 H CB 0.793 30.557 29.762 0.004 0.000 1.432 69 H HN 0.217 nan 8.280 nan 0.000 0.479 70 K N 2.313 122.756 120.400 0.072 0.000 2.297 70 K HA 0.491 4.809 4.320 -0.003 0.000 0.286 70 K C -0.390 176.242 176.600 0.054 0.000 1.053 70 K CA -0.396 55.918 56.287 0.045 0.000 0.940 70 K CB 1.215 33.724 32.500 0.015 0.000 1.019 70 K HN 0.553 nan 8.250 nan 0.000 0.475 71 A N 3.752 126.599 122.820 0.045 0.000 2.423 71 A HA 0.786 5.104 4.320 -0.003 0.000 0.304 71 A C -0.863 176.739 177.584 0.029 0.000 1.104 71 A CA -0.882 51.178 52.037 0.038 0.000 0.757 71 A CB 0.993 20.016 19.000 0.038 0.000 1.313 71 A HN 0.702 nan 8.150 nan 0.000 0.423 72 I N 0.916 121.503 120.570 0.029 0.000 2.529 72 I HA 0.622 4.790 4.170 -0.003 0.000 0.284 72 I C 0.350 176.486 176.117 0.032 0.000 1.088 72 I CA -0.107 61.210 61.300 0.028 0.000 1.062 72 I CB 1.992 40.008 38.000 0.026 0.000 1.218 72 I HN 0.973 nan 8.210 nan 0.000 0.442 73 G N 3.214 112.036 108.800 0.037 0.000 2.494 73 G HA2 0.366 4.324 3.960 -0.003 0.000 0.308 73 G HA3 0.366 4.324 3.960 -0.003 0.000 0.308 73 G C -1.290 173.643 174.900 0.056 0.000 1.263 73 G CA -0.429 44.696 45.100 0.042 0.000 0.840 73 G HN 0.265 nan 8.290 nan 0.000 0.479 74 T N 0.491 115.080 114.554 0.057 0.000 2.832 74 T HA 0.525 4.873 4.350 -0.003 0.000 0.296 74 T C -0.324 174.422 174.700 0.076 0.000 0.968 74 T CA 0.051 62.197 62.100 0.075 0.000 1.107 74 T CB 1.187 70.094 68.868 0.065 0.000 0.916 74 T HN 0.533 nan 8.240 nan 0.000 0.517 75 V N 5.357 125.336 119.914 0.109 0.000 2.531 75 V HA 0.432 4.550 4.120 -0.003 0.000 0.301 75 V C -0.222 175.962 176.094 0.149 0.000 1.034 75 V CA -0.927 61.431 62.300 0.096 0.000 0.865 75 V CB 1.662 33.522 31.823 0.062 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 4.828 126.112 121.223 0.102 0.000 2.325 76 L HA 0.727 5.065 4.340 -0.003 0.000 0.279 76 L C -0.609 176.307 176.870 0.077 0.000 1.054 76 L CA -0.801 54.099 54.840 0.101 0.000 0.804 76 L CB 1.715 43.811 42.059 0.060 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.436 77 V N 1.634 121.595 119.914 0.079 0.000 2.531 77 V HA 0.938 5.056 4.120 -0.003 0.000 0.301 77 V C 0.308 176.381 176.094 -0.035 0.000 1.034 77 V CA -0.191 62.121 62.300 0.020 0.000 0.865 77 V CB 1.318 33.161 31.823 0.034 0.000 0.995 77 V HN 1.038 nan 8.190 nan 0.000 0.424 78 G N 5.142 113.920 108.800 -0.037 0.000 2.335 78 G HA2 0.403 4.361 3.960 -0.003 0.000 0.291 78 G HA3 0.403 4.361 3.960 -0.003 0.000 0.291 78 G C -3.128 171.754 174.900 -0.031 0.000 1.261 78 G CA -0.449 44.623 45.100 -0.046 0.000 0.871 78 G HN 0.385 nan 8.290 nan 0.000 0.491 79 P HA 0.199 nan 4.420 nan 0.000 0.225 79 P C 0.248 177.540 177.300 -0.013 0.000 1.768 79 P CA 0.283 63.373 63.100 -0.017 0.000 0.943 79 P CB -0.162 31.532 31.700 -0.011 0.000 1.936 80 T N 1.372 115.916 114.554 -0.016 0.000 2.884 80 T HA 0.236 4.584 4.350 -0.003 0.000 0.298 80 T C -1.401 173.289 174.700 -0.017 0.000 0.998 80 T CA -1.706 60.384 62.100 -0.016 0.000 1.124 80 T CB 0.571 69.429 68.868 -0.016 0.000 0.931 80 T HN -0.020 nan 8.240 nan 0.000 0.531 81 P HA 0.035 nan 4.420 nan 0.000 0.218 81 P C -0.245 177.046 177.300 -0.015 0.000 1.149 81 P CA 0.646 63.737 63.100 -0.016 0.000 0.817 81 P CB 0.039 31.728 31.700 -0.018 0.000 0.785 82 V N -5.005 114.899 119.914 -0.017 0.000 2.971 82 V HA 0.485 4.603 4.120 -0.003 0.000 0.309 82 V C -0.779 175.306 176.094 -0.016 0.000 1.130 82 V CA -1.519 60.772 62.300 -0.015 0.000 0.964 82 V CB 1.767 33.581 31.823 -0.015 0.000 1.029 82 V HN -0.259 nan 8.190 nan 0.000 0.427 83 N N 3.677 122.368 118.700 -0.014 0.000 2.440 83 N HA 0.409 5.147 4.740 -0.003 0.000 0.265 83 N C -0.317 175.185 175.510 -0.013 0.000 1.239 83 N CA 0.254 53.296 53.050 -0.014 0.000 0.909 83 N CB 0.597 39.076 38.487 -0.013 0.000 1.066 83 N HN 0.948 nan 8.380 nan 0.000 0.474 84 I N -0.927 119.636 120.570 -0.012 0.000 2.545 84 I HA 0.489 4.657 4.170 -0.003 0.000 0.292 84 I C -0.786 175.326 176.117 -0.008 0.000 1.040 84 I CA -1.015 60.278 61.300 -0.012 0.000 1.068 84 I CB 1.764 39.754 38.000 -0.016 0.000 1.251 84 I HN 0.026 nan 8.210 nan 0.000 0.424 85 I N 5.201 125.765 120.570 -0.009 0.000 2.297 85 I HA 0.481 4.649 4.170 -0.003 0.000 0.291 85 I C 0.915 177.027 176.117 -0.008 0.000 1.033 85 I CA 0.068 61.364 61.300 -0.007 0.000 1.253 85 I CB 0.542 38.537 38.000 -0.008 0.000 1.396 85 I HN 0.888 nan 8.210 nan 0.000 0.476 86 G N 5.738 114.536 108.800 -0.004 0.000 2.568 86 G HA2 0.404 4.362 3.960 -0.003 0.000 0.293 86 G HA3 0.404 4.362 3.960 -0.003 0.000 0.293 86 G C 0.867 175.765 174.900 -0.003 0.000 1.347 86 G CA -0.536 44.562 45.100 -0.005 0.000 1.039 86 G HN 0.555 nan 8.290 nan 0.000 0.523 87 R N 0.148 120.647 120.500 -0.002 0.000 2.127 87 R HA -0.138 4.200 4.340 -0.003 0.000 0.238 87 R C 2.446 178.748 176.300 0.004 0.000 1.134 87 R CA 1.442 57.542 56.100 -0.001 0.000 0.975 87 R CB -0.202 30.098 30.300 0.000 0.000 0.865 87 R HN 0.705 nan 8.270 nan 0.000 0.447 88 N N 1.389 120.094 118.700 0.008 0.000 2.137 88 N HA -0.211 4.527 4.740 -0.003 0.000 0.190 88 N C 1.539 177.057 175.510 0.013 0.000 1.017 88 N CA 1.614 54.672 53.050 0.013 0.000 0.859 88 N CB -0.313 38.185 38.487 0.020 0.000 1.002 88 N HN 0.306 nan 8.380 nan 0.000 0.428 89 L N -0.238 120.991 121.223 0.010 0.000 2.408 89 L HA 0.211 4.549 4.340 -0.003 0.000 0.215 89 L C 2.502 179.372 176.870 -0.001 0.000 1.081 89 L CA -0.014 54.832 54.840 0.009 0.000 0.840 89 L CB -0.190 41.876 42.059 0.012 0.000 1.002 89 L HN -0.008 nan 8.230 nan 0.000 0.468 90 L N 0.328 121.547 121.223 -0.008 0.000 2.042 90 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 90 L C 2.838 179.698 176.870 -0.017 0.000 1.076 90 L CA 2.083 56.911 54.840 -0.020 0.000 0.749 90 L CB -1.092 40.956 42.059 -0.019 0.000 0.893 90 L HN 0.457 nan 8.230 nan 0.000 0.432 91 T N -3.591 110.959 114.554 -0.006 0.000 2.821 91 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 91 T C 1.786 176.488 174.700 0.003 0.000 1.046 91 T CA 0.882 62.980 62.100 -0.002 0.000 1.139 91 T CB -0.275 68.595 68.868 0.003 0.000 0.871 91 T HN 0.356 nan 8.240 nan 0.000 0.454 92 Q N 0.900 120.705 119.800 0.008 0.000 2.170 92 Q HA 0.029 4.367 4.340 -0.003 0.000 0.203 92 Q C 2.340 178.356 176.000 0.027 0.000 0.976 92 Q CA 1.474 57.289 55.803 0.019 0.000 0.858 92 Q CB -0.414 28.339 28.738 0.024 0.000 0.907 92 Q HN 0.862 nan 8.270 nan 0.000 0.433 93 I N -4.093 116.481 120.570 0.007 0.000 3.793 93 I HA 0.333 4.501 4.170 -0.003 0.000 0.315 93 I C 0.813 176.908 176.117 -0.036 0.000 1.275 93 I CA 0.529 61.825 61.300 -0.005 0.000 1.214 93 I CB 0.023 37.975 38.000 -0.081 0.000 1.018 93 I HN 0.121 nan 8.210 nan 0.000 0.439 94 G N 1.486 110.277 108.800 -0.016 0.000 2.198 94 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.257 94 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.257 94 G C 0.155 175.035 174.900 -0.035 0.000 1.042 94 G CA 0.092 45.184 45.100 -0.013 0.000 0.791 94 G HN 0.594 nan 8.290 nan 0.000 0.502 95 C N 1.769 121.041 119.300 -0.046 0.000 2.527 95 C HA 0.844 5.302 4.460 -0.003 0.000 0.396 95 C C 1.143 176.117 174.990 -0.026 0.000 1.289 95 C CA 0.728 59.716 59.018 -0.049 0.000 2.047 95 C CB -0.169 27.537 27.740 -0.057 0.000 2.568 95 C HN 1.082 nan 8.230 nan 0.000 0.573 96 T N 4.433 118.975 114.554 -0.021 0.000 2.906 96 T HA 0.605 4.953 4.350 -0.003 0.000 0.295 96 T C -0.826 173.876 174.700 0.003 0.000 1.075 96 T CA -0.808 61.286 62.100 -0.009 0.000 1.005 96 T CB 0.969 69.830 68.868 -0.013 0.000 1.136 96 T HN 0.597 nan 8.240 nan 0.000 0.498 97 L N 1.923 123.159 121.223 0.021 0.000 2.312 97 L HA 0.561 4.899 4.340 -0.003 0.000 0.281 97 L C -0.372 176.536 176.870 0.063 0.000 1.070 97 L CA -0.762 54.115 54.840 0.061 0.000 0.805 97 L CB 0.890 43.010 42.059 0.101 0.000 1.174 97 L HN 0.731 nan 8.230 nan 0.000 0.434 98 N N 2.900 121.657 118.700 0.095 0.000 2.260 98 N HA 0.732 5.470 4.740 -0.003 0.000 0.293 98 N C -1.173 174.438 175.510 0.168 0.000 1.058 98 N CA -0.494 52.576 53.050 0.032 0.000 0.824 98 N CB 2.079 40.567 38.487 0.003 0.000 1.551 98 N HN 0.409 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574