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 3bxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.769 120.577 119.800 0.014 0.000 2.322 2 Q HA 0.693 5.074 4.340 0.068 0.000 0.265 2 Q C -1.191 174.821 176.000 0.019 0.000 0.985 2 Q CA -0.670 55.141 55.803 0.013 0.000 0.849 2 Q CB 1.111 29.862 28.738 0.023 0.000 1.274 2 Q HN 0.401 nan 8.270 nan 0.000 0.449 3 I N 3.771 124.347 120.570 0.009 0.000 2.406 3 I HA 0.302 4.513 4.170 0.068 0.000 0.290 3 I C 0.329 176.449 176.117 0.005 0.000 0.999 3 I CA -0.757 60.550 61.300 0.013 0.000 1.124 3 I CB 1.988 39.986 38.000 -0.003 0.000 1.289 3 I HN 0.726 nan 8.210 nan 0.000 0.441 4 T N 3.418 117.990 114.554 0.030 0.000 2.824 4 T HA 0.512 4.903 4.350 0.068 0.000 0.277 4 T C 0.393 175.031 174.700 -0.102 0.000 0.975 4 T CA -0.640 61.450 62.100 -0.017 0.000 0.966 4 T CB 1.299 70.246 68.868 0.131 0.000 1.054 4 T HN 0.471 nan 8.240 nan 0.000 0.533 5 L N -0.256 120.772 121.223 -0.326 0.000 2.965 5 L HA 0.334 4.715 4.340 0.068 0.000 0.254 5 L C 0.913 177.570 176.870 -0.355 0.000 1.220 5 L CA -0.575 54.079 54.840 -0.310 0.000 1.023 5 L CB -0.275 41.603 42.059 -0.302 0.000 1.355 5 L HN 0.755 nan 8.230 nan 0.000 0.545 6 W N 0.930 122.224 121.300 -0.010 0.000 2.425 6 W HA -0.015 4.687 4.660 0.070 0.000 0.277 6 W C 1.024 177.536 176.519 -0.011 0.000 1.231 6 W CA 0.308 57.646 57.345 -0.011 0.000 1.248 6 W CB 0.049 29.505 29.460 -0.008 0.000 1.117 6 W HN 0.004 nan 8.180 nan 0.000 0.568 7 K N -0.180 120.307 120.400 0.145 0.000 2.395 7 K HA 0.442 4.802 4.320 0.068 0.000 0.245 7 K C -0.192 176.423 176.600 0.026 0.000 1.017 7 K CA -1.222 55.115 56.287 0.085 0.000 0.852 7 K CB 1.623 34.177 32.500 0.090 0.000 1.311 7 K HN -0.352 nan 8.250 nan 0.000 0.452 8 R N 2.112 122.621 120.500 0.015 0.000 2.522 8 R HA 0.052 4.433 4.340 0.068 0.000 0.284 8 R C -1.968 174.330 176.300 -0.003 0.000 1.032 8 R CA -1.138 54.959 56.100 -0.005 0.000 1.049 8 R CB -0.015 30.282 30.300 -0.005 0.000 0.956 8 R HN 0.295 nan 8.270 nan 0.000 0.422 9 P HA 0.049 nan 4.420 nan 0.000 0.237 9 P C -0.715 176.580 177.300 -0.009 0.000 1.788 9 P CA 0.238 63.331 63.100 -0.012 0.000 1.061 9 P CB 0.089 31.774 31.700 -0.026 0.000 1.967 10 L N 2.826 124.048 121.223 -0.002 0.000 2.312 10 L HA 0.500 4.881 4.340 0.068 0.000 0.281 10 L C 0.843 177.714 176.870 0.002 0.000 1.070 10 L CA -0.739 54.100 54.840 -0.002 0.000 0.805 10 L CB 1.557 43.617 42.059 0.000 0.000 1.174 10 L HN 0.110 nan 8.230 nan 0.000 0.434 11 V N -0.747 119.168 119.914 0.000 0.000 3.159 11 V HA 0.588 4.749 4.120 0.068 0.000 0.308 11 V C -0.210 175.886 176.094 0.004 0.000 1.190 11 V CA -0.664 61.639 62.300 0.005 0.000 1.037 11 V CB 1.939 33.765 31.823 0.005 0.000 1.060 11 V HN 0.631 nan 8.190 nan 0.000 0.437 12 T N 4.237 118.796 114.554 0.009 0.000 2.856 12 T HA 0.709 5.099 4.350 0.068 0.000 0.292 12 T C 0.004 174.709 174.700 0.009 0.000 0.980 12 T CA 0.142 62.246 62.100 0.006 0.000 1.091 12 T CB 0.617 69.490 68.868 0.007 0.000 0.936 12 T HN 1.012 nan 8.240 nan 0.000 0.503 13 I N -0.095 120.476 120.570 0.003 0.000 3.002 13 I HA 0.781 4.992 4.170 0.068 0.000 0.310 13 I C -0.625 175.490 176.117 -0.003 0.000 1.087 13 I CA -1.513 59.789 61.300 0.003 0.000 1.017 13 I CB 2.384 40.383 38.000 -0.002 0.000 1.226 13 I HN 0.388 nan 8.210 nan 0.000 0.443 14 R N 4.013 124.512 120.500 -0.003 0.000 2.480 14 R HA 0.763 5.144 4.340 0.068 0.000 0.306 14 R C -1.807 174.484 176.300 -0.016 0.000 0.958 14 R CA -0.704 55.390 56.100 -0.010 0.000 0.861 14 R CB 1.943 32.239 30.300 -0.006 0.000 1.171 14 R HN 0.894 nan 8.270 nan 0.000 0.445 15 I N 2.924 123.477 120.570 -0.027 0.000 2.644 15 I HA 0.341 4.552 4.170 0.068 0.000 0.291 15 I C 0.409 176.494 176.117 -0.053 0.000 1.180 15 I CA 0.119 61.395 61.300 -0.041 0.000 1.040 15 I CB 1.993 39.962 38.000 -0.052 0.000 1.255 15 I HN 0.888 nan 8.210 nan 0.000 0.422 16 G N 4.479 113.245 108.800 -0.056 0.000 2.203 16 G HA2 -0.173 3.828 3.960 0.068 0.000 0.263 16 G HA3 -0.173 3.828 3.960 0.068 0.000 0.263 16 G C 1.077 175.955 174.900 -0.038 0.000 1.012 16 G CA 0.574 45.639 45.100 -0.058 0.000 0.749 16 G HN 2.105 nan 8.290 nan 0.000 0.512 17 G N -1.616 107.167 108.800 -0.028 0.000 2.179 17 G HA2 -0.240 3.761 3.960 0.068 0.000 0.260 17 G HA3 -0.240 3.761 3.960 0.068 0.000 0.260 17 G C 0.244 175.133 174.900 -0.019 0.000 0.977 17 G CA 1.426 46.514 45.100 -0.019 0.000 0.641 17 G HN 1.545 nan 8.290 nan 0.000 0.533 18 Q N 0.020 119.805 119.800 -0.025 0.000 2.274 18 Q HA 0.714 5.095 4.340 0.068 0.000 0.260 18 Q C 0.079 176.066 176.000 -0.021 0.000 0.974 18 Q CA -0.956 54.833 55.803 -0.023 0.000 0.876 18 Q CB 0.936 29.656 28.738 -0.029 0.000 1.297 18 Q HN 0.345 nan 8.270 nan 0.000 0.446 19 L N 3.259 124.473 121.223 -0.016 0.000 2.326 19 L HA 0.505 4.886 4.340 0.068 0.000 0.278 19 L C -0.186 176.675 176.870 -0.015 0.000 1.092 19 L CA -0.165 54.668 54.840 -0.013 0.000 0.810 19 L CB 0.919 42.973 42.059 -0.008 0.000 1.153 19 L HN 0.610 nan 8.230 nan 0.000 0.439 20 K N 1.853 122.245 120.400 -0.014 0.000 2.533 20 K HA 0.439 4.799 4.320 0.068 0.000 0.272 20 K C -1.361 175.232 176.600 -0.011 0.000 0.985 20 K CA -1.035 55.243 56.287 -0.015 0.000 0.876 20 K CB 2.433 34.920 32.500 -0.022 0.000 1.452 20 K HN 0.330 nan 8.250 nan 0.000 0.439 21 E N 0.895 121.088 120.200 -0.011 0.000 2.175 21 E HA 0.586 4.977 4.350 0.068 0.000 0.278 21 E C -1.098 175.496 176.600 -0.011 0.000 0.969 21 E CA -0.482 55.913 56.400 -0.008 0.000 0.796 21 E CB 1.925 31.622 29.700 -0.006 0.000 1.104 21 E HN 0.667 nan 8.360 nan 0.000 0.395 22 A N 2.533 125.347 122.820 -0.009 0.000 2.515 22 A HA 0.585 4.946 4.320 0.068 0.000 0.296 22 A C -1.413 176.164 177.584 -0.012 0.000 1.094 22 A CA -0.728 51.302 52.037 -0.012 0.000 0.718 22 A CB 1.228 20.220 19.000 -0.013 0.000 1.307 22 A HN 0.434 nan 8.150 nan 0.000 0.408 23 L N 1.472 122.686 121.223 -0.015 0.000 2.275 23 L HA 0.537 4.918 4.340 0.068 0.000 0.288 23 L C -0.739 176.118 176.870 -0.020 0.000 1.046 23 L CA -0.223 54.607 54.840 -0.017 0.000 0.805 23 L CB 0.683 42.730 42.059 -0.020 0.000 1.193 23 L HN 0.577 nan 8.230 nan 0.000 0.426 24 L N 5.086 126.296 121.223 -0.022 0.000 2.342 24 L HA 0.268 4.649 4.340 0.068 0.000 0.285 24 L C -0.442 176.411 176.870 -0.029 0.000 1.095 24 L CA -0.053 54.772 54.840 -0.026 0.000 0.843 24 L CB 0.259 42.300 42.059 -0.029 0.000 1.201 24 L HN 0.592 nan 8.230 nan 0.000 0.445 25 D N 2.024 122.407 120.400 -0.027 0.000 2.464 25 D HA 0.101 4.782 4.640 0.068 0.000 0.243 25 D C 1.198 177.482 176.300 -0.028 0.000 1.104 25 D CA -0.416 53.567 54.000 -0.030 0.000 0.883 25 D CB 1.435 42.218 40.800 -0.029 0.000 1.050 25 D HN 0.561 nan 8.370 nan 0.000 0.524 26 T N -0.211 114.325 114.554 -0.029 0.000 3.072 26 T HA 0.033 4.424 4.350 0.068 0.000 0.266 26 T C 1.624 176.309 174.700 -0.024 0.000 1.127 26 T CA 0.597 62.683 62.100 -0.024 0.000 1.107 26 T CB 0.080 68.935 68.868 -0.021 0.000 0.910 26 T HN 0.297 nan 8.240 nan 0.000 0.513 27 G N 0.450 109.232 108.800 -0.030 0.000 3.042 27 G HA2 0.526 4.527 3.960 0.068 0.000 0.212 27 G HA3 0.526 4.527 3.960 0.068 0.000 0.212 27 G C 0.370 175.251 174.900 -0.032 0.000 1.166 27 G CA -0.002 45.079 45.100 -0.032 0.000 0.767 27 G HN 0.801 nan 8.290 nan 0.000 0.546 28 A N 0.277 123.079 122.820 -0.029 0.000 2.288 28 A HA 0.559 4.920 4.320 0.068 0.000 0.320 28 A C 0.544 178.116 177.584 -0.020 0.000 1.217 28 A CA -0.497 51.523 52.037 -0.029 0.000 0.840 28 A CB 1.046 20.029 19.000 -0.028 0.000 1.179 28 A HN 0.018 nan 8.150 nan 0.000 0.504 29 D N 0.810 121.199 120.400 -0.019 0.000 2.144 29 D HA -0.032 4.648 4.640 0.068 0.000 0.200 29 D C 0.025 176.323 176.300 -0.003 0.000 0.978 29 D CA 1.547 55.542 54.000 -0.009 0.000 0.833 29 D CB 0.251 41.048 40.800 -0.005 0.000 0.961 29 D HN 0.625 nan 8.370 nan 0.000 0.470 30 D N -0.645 119.752 120.400 -0.005 0.000 2.414 30 D HA 0.273 4.954 4.640 0.068 0.000 0.241 30 D C -0.324 175.975 176.300 -0.001 0.000 1.008 30 D CA -0.310 53.691 54.000 0.003 0.000 1.001 30 D CB 1.464 42.269 40.800 0.008 0.000 1.277 30 D HN -0.263 nan 8.370 nan 0.000 0.538 31 T N 0.520 115.079 114.554 0.007 0.000 2.767 31 T HA 0.444 4.835 4.350 0.068 0.000 0.284 31 T C -0.238 174.465 174.700 0.006 0.000 0.973 31 T CA -0.486 61.616 62.100 0.004 0.000 0.996 31 T CB 0.880 69.753 68.868 0.008 0.000 0.927 31 T HN 0.030 nan 8.240 nan 0.000 0.456 32 V N 5.605 125.516 119.914 -0.005 0.000 2.443 32 V HA 0.486 4.646 4.120 0.068 0.000 0.293 32 V C -0.542 175.543 176.094 -0.015 0.000 1.021 32 V CA -0.942 61.354 62.300 -0.007 0.000 0.848 32 V CB 1.439 33.253 31.823 -0.016 0.000 0.998 32 V HN 0.716 nan 8.190 nan 0.000 0.424 33 I N 3.701 124.260 120.570 -0.017 0.000 2.493 33 I HA 0.408 4.619 4.170 0.068 0.000 0.298 33 I C 0.734 176.830 176.117 -0.036 0.000 0.998 33 I CA -0.705 60.577 61.300 -0.030 0.000 1.137 33 I CB 1.979 39.954 38.000 -0.043 0.000 1.310 33 I HN 0.860 nan 8.210 nan 0.000 0.445 34 E N 4.648 124.826 120.200 -0.037 0.000 2.438 34 E HA -0.009 4.382 4.350 0.068 0.000 0.261 34 E C -0.371 176.200 176.600 -0.049 0.000 1.103 34 E CA -0.449 55.928 56.400 -0.038 0.000 0.959 34 E CB 0.698 30.378 29.700 -0.033 0.000 0.958 34 E HN 0.345 nan 8.360 nan 0.000 0.447 35 E N 1.715 121.885 120.200 -0.050 0.000 2.529 35 E HA -0.017 4.374 4.350 0.068 0.000 0.259 35 E C 0.055 176.619 176.600 -0.060 0.000 0.966 35 E CA 0.836 57.199 56.400 -0.062 0.000 0.937 35 E CB 0.255 29.921 29.700 -0.058 0.000 0.923 35 E HN 0.524 nan 8.360 nan 0.000 0.468 36 M N 1.414 120.969 119.600 -0.075 0.000 2.833 36 M HA 0.406 4.927 4.480 0.068 0.000 0.270 36 M C -1.166 175.083 176.300 -0.086 0.000 1.209 36 M CA -1.042 54.214 55.300 -0.074 0.000 0.826 36 M CB 1.455 34.004 32.600 -0.085 0.000 1.657 36 M HN -0.091 nan 8.290 nan 0.000 0.492 37 N N 1.573 120.232 118.700 -0.069 0.000 2.455 37 N HA 0.686 5.467 4.740 0.068 0.000 0.280 37 N C -1.620 173.818 175.510 -0.120 0.000 1.055 37 N CA -0.141 52.879 53.050 -0.051 0.000 0.961 37 N CB 1.685 40.167 38.487 -0.008 0.000 1.121 37 N HN 0.579 nan 8.380 nan 0.000 0.476 38 L N 2.924 124.034 121.223 -0.188 0.000 2.408 38 L HA 0.488 4.868 4.340 0.068 0.000 0.268 38 L C -2.217 174.596 176.870 -0.095 0.000 0.986 38 L CA -1.848 52.788 54.840 -0.341 0.000 0.820 38 L CB 2.543 44.008 42.059 -0.990 0.000 1.303 38 L HN 0.222 nan 8.230 nan 0.000 0.411 39 P HA 0.392 nan 4.420 nan 0.000 0.271 39 P C -0.078 177.344 177.300 0.202 0.000 1.218 39 P CA 0.282 63.435 63.100 0.088 0.000 0.780 39 P CB 0.830 32.554 31.700 0.041 0.000 0.901 40 G N -0.736 108.195 108.800 0.219 0.000 2.655 40 G HA2 0.307 4.308 3.960 0.068 0.000 0.680 40 G HA3 0.307 4.308 3.960 0.068 0.000 0.680 40 G C -0.757 174.304 174.900 0.268 0.000 1.302 40 G CA -0.387 44.850 45.100 0.229 0.000 0.872 40 G HN 0.628 nan 8.290 nan 0.000 0.540 41 K N -0.067 120.411 120.400 0.130 0.000 2.143 41 K HA 0.748 5.109 4.320 0.068 0.000 0.272 41 K C 0.351 176.894 176.600 -0.094 0.000 1.001 41 K CA 0.278 56.548 56.287 -0.027 0.000 0.915 41 K CB 0.909 33.348 32.500 -0.102 0.000 1.047 41 K HN 1.710 nan 8.250 nan 0.000 0.458 42 W N -1.062 120.029 121.300 -0.348 0.000 2.820 42 W HA 0.802 5.495 4.660 0.054 0.000 0.350 42 W C -0.308 176.041 176.519 -0.282 0.000 1.116 42 W CA -0.840 56.167 57.345 -0.563 0.000 1.146 42 W CB 0.531 29.313 29.460 -1.130 0.000 1.433 42 W HN 0.792 nan 8.180 nan 0.000 0.561 43 K N 1.576 122.018 120.400 0.070 0.000 2.324 43 K HA 0.642 5.003 4.320 0.068 0.000 0.253 43 K C -3.090 173.657 176.600 0.244 0.000 0.932 43 K CA -1.781 54.515 56.287 0.014 0.000 0.799 43 K CB 1.055 33.548 32.500 -0.012 0.000 1.154 43 K HN 0.284 nan 8.250 nan 0.000 0.425 44 P HA 0.400 nan 4.420 nan 0.000 0.271 44 P C -0.432 176.955 177.300 0.145 0.000 1.220 44 P CA 0.014 63.278 63.100 0.274 0.000 0.768 44 P CB 1.066 32.884 31.700 0.197 0.000 0.848 45 K N 2.039 122.518 120.400 0.130 0.000 2.522 45 K HA 0.819 5.180 4.320 0.068 0.000 0.275 45 K C -1.086 175.572 176.600 0.097 0.000 1.006 45 K CA -0.648 55.697 56.287 0.096 0.000 0.890 45 K CB 1.465 34.017 32.500 0.087 0.000 1.475 45 K HN 0.455 nan 8.250 nan 0.000 0.441 46 M N 1.474 121.141 119.600 0.111 0.000 2.457 46 M HA 0.725 5.246 4.480 0.068 0.000 0.300 46 M C -0.732 175.691 176.300 0.205 0.000 1.141 46 M CA -1.060 54.336 55.300 0.161 0.000 0.901 46 M CB 1.806 34.509 32.600 0.172 0.000 1.687 46 M HN 0.789 nan 8.290 nan 0.000 0.449 47 I N -1.147 119.534 120.570 0.185 0.000 2.865 47 I HA 1.009 5.219 4.170 0.068 0.000 0.302 47 I C -0.461 175.520 176.117 -0.227 0.000 1.140 47 I CA -0.858 60.477 61.300 0.058 0.000 1.021 47 I CB 2.281 40.276 38.000 -0.008 0.000 1.233 47 I HN 0.659 nan 8.210 nan 0.000 0.427 48 G N 1.295 109.727 108.800 -0.614 0.000 2.432 48 G HA2 0.784 4.785 3.960 0.068 0.000 0.331 48 G HA3 0.784 4.785 3.960 0.068 0.000 0.331 48 G C -0.677 173.905 174.900 -0.529 0.000 1.170 48 G CA -0.531 43.858 45.100 -1.185 0.000 0.943 48 G HN 1.101 nan 8.290 nan 0.000 0.483 49 G N -0.544 108.001 108.800 -0.424 0.000 3.021 49 G HA2 0.425 4.425 3.960 0.068 0.000 0.290 49 G HA3 0.425 4.425 3.960 0.068 0.000 0.290 49 G C 0.537 175.336 174.900 -0.169 0.000 1.291 49 G CA -0.309 44.657 45.100 -0.223 0.000 0.834 49 G HN 0.590 nan 8.290 nan 0.000 0.564 50 I N 0.638 121.145 120.570 -0.105 0.000 2.286 50 I HA 0.068 4.279 4.170 0.068 0.000 0.248 50 I C 2.313 178.397 176.117 -0.055 0.000 1.115 50 I CA 2.317 63.575 61.300 -0.070 0.000 1.392 50 I CB -0.159 37.811 38.000 -0.051 0.000 1.065 50 I HN 0.464 nan 8.210 nan 0.000 0.418 51 G N -0.936 107.830 108.800 -0.056 0.000 3.088 51 G HA2 0.534 4.535 3.960 0.068 0.000 0.217 51 G HA3 0.534 4.535 3.960 0.068 0.000 0.217 51 G C 0.628 175.521 174.900 -0.012 0.000 1.159 51 G CA 0.390 45.474 45.100 -0.028 0.000 0.760 51 G HN 0.823 nan 8.290 nan 0.000 0.550 52 G N -0.829 107.943 108.800 -0.047 0.000 2.302 52 G HA2 0.207 4.208 3.960 0.068 0.000 0.276 52 G HA3 0.207 4.208 3.960 0.068 0.000 0.276 52 G C -1.348 173.497 174.900 -0.090 0.000 1.316 52 G CA -1.127 43.989 45.100 0.028 0.000 0.988 52 G HN 0.113 nan 8.290 nan 0.000 0.479 53 F N 0.815 120.765 119.950 0.001 0.000 2.458 53 F HA 0.822 5.356 4.527 0.012 0.000 0.330 53 F C 1.042 176.843 175.800 0.002 0.000 1.082 53 F CA -0.412 57.589 58.000 0.002 0.000 0.995 53 F CB 1.781 40.783 39.000 0.004 0.000 1.170 53 F HN 0.623 nan 8.300 nan 0.000 0.478 54 I N -1.156 119.504 120.570 0.151 0.000 2.934 54 I HA 0.611 4.822 4.170 0.068 0.000 0.306 54 I C -1.420 174.757 176.117 0.099 0.000 1.110 54 I CA -1.252 60.103 61.300 0.092 0.000 1.019 54 I CB 2.422 40.439 38.000 0.028 0.000 1.227 54 I HN 0.379 nan 8.210 nan 0.000 0.434 55 K N 3.006 123.446 120.400 0.066 0.000 2.172 55 K HA 0.679 5.040 4.320 0.068 0.000 0.276 55 K C -0.654 175.960 176.600 0.023 0.000 1.013 55 K CA -0.674 55.648 56.287 0.058 0.000 0.913 55 K CB 2.073 34.604 32.500 0.051 0.000 1.055 55 K HN 0.582 nan 8.250 nan 0.000 0.461 56 V N -0.509 119.420 119.914 0.025 0.000 3.160 56 V HA 0.579 4.740 4.120 0.068 0.000 0.310 56 V C -0.900 175.174 176.094 -0.035 0.000 1.181 56 V CA -1.364 60.926 62.300 -0.016 0.000 1.047 56 V CB 1.940 33.769 31.823 0.010 0.000 1.068 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 R N 1.470 121.890 120.500 -0.133 0.000 2.295 57 R HA 0.469 4.850 4.340 0.068 0.000 0.324 57 R C -0.642 175.649 176.300 -0.016 0.000 0.968 57 R CA -0.398 55.571 56.100 -0.219 0.000 0.837 57 R CB 1.708 31.493 30.300 -0.859 0.000 1.133 57 R HN 0.879 nan 8.270 nan 0.000 0.450 58 Q N 3.539 123.388 119.800 0.082 0.000 2.322 58 Q HA 0.179 4.559 4.340 0.068 0.000 0.256 58 Q C -1.383 174.636 176.000 0.031 0.000 0.960 58 Q CA -0.357 55.498 55.803 0.086 0.000 0.934 58 Q CB 0.662 29.452 28.738 0.087 0.000 1.200 58 Q HN 0.513 nan 8.270 nan 0.000 0.435 59 Y N 2.556 122.929 120.300 0.122 0.000 2.341 59 Y HA 0.301 4.893 4.550 0.069 0.000 0.337 59 Y C -0.141 175.804 175.900 0.076 0.000 1.014 59 Y CA -0.678 57.494 58.100 0.119 0.000 1.111 59 Y CB 1.464 39.977 38.460 0.089 0.000 1.194 59 Y HN 0.590 nan 8.280 nan 0.000 0.462 60 D N 1.862 122.383 120.400 0.203 0.000 2.268 60 D HA 0.149 4.829 4.640 0.068 0.000 0.249 60 D C -0.293 176.076 176.300 0.116 0.000 1.008 60 D CA -0.482 53.596 54.000 0.129 0.000 0.939 60 D CB 1.534 42.383 40.800 0.083 0.000 1.170 60 D HN 0.590 nan 8.370 nan 0.000 0.468 61 Q N 0.190 120.039 119.800 0.081 0.000 2.451 61 Q HA -0.174 4.206 4.340 0.068 0.000 0.305 61 Q C -0.849 175.187 176.000 0.061 0.000 1.345 61 Q CA 0.279 56.119 55.803 0.062 0.000 0.854 61 Q CB -0.575 28.195 28.738 0.053 0.000 1.162 61 Q HN 0.340 nan 8.270 nan 0.000 0.440 62 I N 1.470 122.076 120.570 0.060 0.000 2.342 62 I HA 0.310 4.520 4.170 0.068 0.000 0.291 62 I C -1.970 174.158 176.117 0.018 0.000 1.010 62 I CA -2.220 59.102 61.300 0.036 0.000 1.308 62 I CB 0.825 38.838 38.000 0.020 0.000 1.400 62 I HN 0.027 nan 8.210 nan 0.000 0.488 63 P HA 0.244 nan 4.420 nan 0.000 0.276 63 P C -0.869 176.431 177.300 -0.000 0.000 1.230 63 P CA -0.114 62.991 63.100 0.008 0.000 0.776 63 P CB 0.932 32.635 31.700 0.006 0.000 0.888 64 V N 2.814 122.732 119.914 0.006 0.000 2.569 64 V HA 0.289 4.450 4.120 0.068 0.000 0.301 64 V C -0.155 175.948 176.094 0.015 0.000 1.044 64 V CA -0.624 61.678 62.300 0.003 0.000 0.874 64 V CB 1.836 33.661 31.823 0.002 0.000 1.002 64 V HN 0.465 nan 8.190 nan 0.000 0.424 65 E N 4.598 124.806 120.200 0.014 0.000 2.146 65 E HA 0.670 5.061 4.350 0.068 0.000 0.282 65 E C -1.023 175.598 176.600 0.035 0.000 0.989 65 E CA -0.345 56.071 56.400 0.026 0.000 0.799 65 E CB 1.081 30.790 29.700 0.015 0.000 1.088 65 E HN 0.638 nan 8.360 nan 0.000 0.397 69 H N 1.195 120.265 119.070 0.000 0.000 2.458 69 H HA 0.615 5.212 4.556 0.068 0.000 0.330 69 H C 0.065 175.393 175.328 0.000 0.000 1.111 69 H CA 0.075 56.123 56.048 0.001 0.000 1.245 69 H CB 1.725 31.488 29.762 0.001 0.000 1.456 69 H HN 0.326 nan 8.280 nan 0.000 0.488 70 K N 1.402 121.848 120.400 0.076 0.000 2.205 70 K HA 0.701 5.062 4.320 0.068 0.000 0.279 70 K C -0.503 176.129 176.600 0.053 0.000 1.027 70 K CA -0.262 56.053 56.287 0.048 0.000 0.932 70 K CB 1.174 33.685 32.500 0.018 0.000 1.032 70 K HN 0.778 nan 8.250 nan 0.000 0.466 71 A N 1.326 124.169 122.820 0.039 0.000 2.539 71 A HA 0.889 5.250 4.320 0.068 0.000 0.296 71 A C -1.128 176.470 177.584 0.025 0.000 1.073 71 A CA -0.649 51.407 52.037 0.032 0.000 0.700 71 A CB 1.118 20.136 19.000 0.030 0.000 1.296 71 A HN 0.728 nan 8.150 nan 0.000 0.405 72 I N 1.294 121.878 120.570 0.024 0.000 2.529 72 I HA 0.615 4.826 4.170 0.068 0.000 0.284 72 I C 0.351 176.485 176.117 0.029 0.000 1.088 72 I CA -0.104 61.211 61.300 0.025 0.000 1.062 72 I CB 2.032 40.046 38.000 0.024 0.000 1.218 72 I HN 0.987 nan 8.210 nan 0.000 0.442 73 G N 3.149 111.969 108.800 0.033 0.000 2.570 73 G HA2 0.379 4.379 3.960 0.068 0.000 0.310 73 G HA3 0.379 4.379 3.960 0.068 0.000 0.310 73 G C -1.181 173.751 174.900 0.053 0.000 1.266 73 G CA -0.436 44.687 45.100 0.039 0.000 0.825 73 G HN 0.258 nan 8.290 nan 0.000 0.483 74 T N 0.484 115.071 114.554 0.055 0.000 2.870 74 T HA 0.476 4.867 4.350 0.068 0.000 0.300 74 T C -0.227 174.517 174.700 0.073 0.000 0.989 74 T CA 0.156 62.301 62.100 0.075 0.000 1.139 74 T CB 1.127 70.034 68.868 0.065 0.000 0.920 74 T HN 0.499 nan 8.240 nan 0.000 0.537 75 V N 5.328 125.306 119.914 0.107 0.000 2.531 75 V HA 0.410 4.571 4.120 0.068 0.000 0.301 75 V C -0.218 175.960 176.094 0.139 0.000 1.034 75 V CA -0.888 61.464 62.300 0.088 0.000 0.865 75 V CB 1.666 33.516 31.823 0.046 0.000 0.995 75 V HN 0.721 nan 8.190 nan 0.000 0.424 76 L N 5.213 126.490 121.223 0.089 0.000 2.275 76 L HA 0.638 5.019 4.340 0.068 0.000 0.288 76 L C -0.542 176.365 176.870 0.061 0.000 1.046 76 L CA -0.735 54.158 54.840 0.089 0.000 0.805 76 L CB 1.717 43.806 42.059 0.049 0.000 1.193 76 L HN 0.329 nan 8.230 nan 0.000 0.426 77 V N 2.468 122.425 119.914 0.072 0.000 2.417 77 V HA 0.919 5.080 4.120 0.068 0.000 0.291 77 V C 0.446 176.512 176.094 -0.047 0.000 1.024 77 V CA -0.178 62.127 62.300 0.008 0.000 0.861 77 V CB 1.257 33.100 31.823 0.032 0.000 0.985 77 V HN 1.009 nan 8.190 nan 0.000 0.436 78 G N 5.218 113.990 108.800 -0.047 0.000 2.342 78 G HA2 0.428 4.429 3.960 0.068 0.000 0.297 78 G HA3 0.428 4.429 3.960 0.068 0.000 0.297 78 G C -3.233 171.643 174.900 -0.039 0.000 1.313 78 G CA -0.670 44.398 45.100 -0.053 0.000 0.830 78 G HN 0.411 nan 8.290 nan 0.000 0.506 79 P HA 0.206 nan 4.420 nan 0.000 0.259 79 P C -0.204 177.083 177.300 -0.023 0.000 1.635 79 P CA 0.645 63.731 63.100 -0.025 0.000 1.199 79 P CB 0.183 31.873 31.700 -0.018 0.000 1.850 80 T N 2.856 117.395 114.554 -0.025 0.000 2.855 80 T HA 0.446 4.837 4.350 0.068 0.000 0.281 80 T C -1.535 173.151 174.700 -0.023 0.000 1.007 80 T CA -2.217 59.867 62.100 -0.025 0.000 1.009 80 T CB 1.096 69.948 68.868 -0.027 0.000 0.983 80 T HN -0.049 nan 8.240 nan 0.000 0.455 81 P HA 0.049 nan 4.420 nan 0.000 0.216 81 P C -0.038 177.251 177.300 -0.019 0.000 1.150 81 P CA 0.543 63.632 63.100 -0.019 0.000 0.837 81 P CB 0.212 31.900 31.700 -0.020 0.000 0.786 82 V N -1.456 118.445 119.914 -0.021 0.000 3.087 82 V HA 0.359 4.520 4.120 0.068 0.000 0.306 82 V C -1.467 174.614 176.094 -0.021 0.000 1.187 82 V CA -1.185 61.103 62.300 -0.020 0.000 0.999 82 V CB 2.130 33.942 31.823 -0.018 0.000 1.049 82 V HN -0.205 nan 8.190 nan 0.000 0.431 83 N N 4.240 122.927 118.700 -0.021 0.000 2.483 83 N HA 0.386 5.167 4.740 0.068 0.000 0.264 83 N C -0.706 174.792 175.510 -0.020 0.000 1.197 83 N CA 0.458 53.495 53.050 -0.021 0.000 0.927 83 N CB 0.706 39.180 38.487 -0.021 0.000 1.065 83 N HN 0.618 nan 8.380 nan 0.000 0.461 84 I N 2.870 123.428 120.570 -0.020 0.000 2.418 84 I HA 0.283 4.494 4.170 0.068 0.000 0.287 84 I C -0.290 175.817 176.117 -0.016 0.000 1.008 84 I CA -0.741 60.547 61.300 -0.020 0.000 1.104 84 I CB 1.658 39.644 38.000 -0.023 0.000 1.264 84 I HN 0.147 nan 8.210 nan 0.000 0.438 85 I N 5.424 125.984 120.570 -0.016 0.000 2.297 85 I HA 0.368 4.579 4.170 0.068 0.000 0.291 85 I C 0.882 176.991 176.117 -0.014 0.000 1.033 85 I CA 0.087 61.379 61.300 -0.013 0.000 1.253 85 I CB 0.639 38.631 38.000 -0.013 0.000 1.396 85 I HN 0.639 nan 8.210 nan 0.000 0.476 86 G N 5.758 114.552 108.800 -0.010 0.000 2.557 86 G HA2 0.373 4.374 3.960 0.068 0.000 0.302 86 G HA3 0.373 4.374 3.960 0.068 0.000 0.302 86 G C 0.895 175.790 174.900 -0.008 0.000 1.311 86 G CA -0.533 44.561 45.100 -0.011 0.000 1.030 86 G HN 0.571 nan 8.290 nan 0.000 0.509 87 R N 0.126 120.621 120.500 -0.008 0.000 2.159 87 R HA -0.143 4.238 4.340 0.068 0.000 0.237 87 R C 2.400 178.700 176.300 -0.000 0.000 1.131 87 R CA 1.479 57.576 56.100 -0.005 0.000 0.982 87 R CB -0.176 30.122 30.300 -0.004 0.000 0.868 87 R HN 0.705 nan 8.270 nan 0.000 0.453 88 N N 1.260 119.962 118.700 0.004 0.000 2.149 88 N HA -0.195 4.586 4.740 0.068 0.000 0.188 88 N C 1.572 177.088 175.510 0.010 0.000 1.019 88 N CA 1.496 54.552 53.050 0.010 0.000 0.857 88 N CB -0.313 38.183 38.487 0.015 0.000 0.997 88 N HN 0.299 nan 8.380 nan 0.000 0.426 89 L N -0.196 121.031 121.223 0.007 0.000 2.408 89 L HA 0.209 4.590 4.340 0.068 0.000 0.215 89 L C 2.433 179.303 176.870 0.001 0.000 1.081 89 L CA 0.051 54.895 54.840 0.008 0.000 0.840 89 L CB -0.178 41.886 42.059 0.008 0.000 1.002 89 L HN 0.006 nan 8.230 nan 0.000 0.468 90 L N 0.215 121.434 121.223 -0.007 0.000 2.131 90 L HA -0.171 4.210 4.340 0.068 0.000 0.210 90 L C 2.798 179.659 176.870 -0.016 0.000 1.092 90 L CA 1.872 56.701 54.840 -0.018 0.000 0.759 90 L CB -0.871 41.175 42.059 -0.021 0.000 0.903 90 L HN 0.440 nan 8.230 nan 0.000 0.435 91 T N -3.695 110.855 114.554 -0.006 0.000 2.867 91 T HA -0.190 4.201 4.350 0.068 0.000 0.268 91 T C 1.753 176.455 174.700 0.003 0.000 1.057 91 T CA 0.777 62.875 62.100 -0.002 0.000 1.136 91 T CB -0.228 68.641 68.868 0.002 0.000 0.874 91 T HN 0.365 nan 8.240 nan 0.000 0.466 92 Q N 1.009 120.814 119.800 0.008 0.000 2.167 92 Q HA 0.061 4.442 4.340 0.068 0.000 0.202 92 Q C 2.301 178.318 176.000 0.027 0.000 0.970 92 Q CA 1.374 57.188 55.803 0.019 0.000 0.855 92 Q CB -0.437 28.315 28.738 0.022 0.000 0.911 92 Q HN 0.838 nan 8.270 nan 0.000 0.438 93 I N -3.447 117.132 120.570 0.014 0.000 3.812 93 I HA 0.346 4.556 4.170 0.068 0.000 0.320 93 I C 0.771 176.874 176.117 -0.023 0.000 1.276 93 I CA 0.143 61.452 61.300 0.016 0.000 1.164 93 I CB -0.358 37.624 38.000 -0.031 0.000 1.009 93 I HN 0.062 nan 8.210 nan 0.000 0.431 97 L N 1.734 122.970 121.223 0.022 0.000 2.322 97 L HA 0.654 5.035 4.340 0.068 0.000 0.279 97 L C -0.075 176.841 176.870 0.075 0.000 1.036 97 L CA -0.866 54.010 54.840 0.060 0.000 0.807 97 L CB 1.164 43.280 42.059 0.095 0.000 1.226 97 L HN 0.663 nan 8.230 nan 0.000 0.433 98 N N 3.560 122.324 118.700 0.108 0.000 2.287 98 N HA 0.622 5.403 4.740 0.068 0.000 0.289 98 N C -1.302 174.315 175.510 0.179 0.000 1.066 98 N CA -0.322 52.760 53.050 0.054 0.000 0.841 98 N CB 2.873 41.363 38.487 0.006 0.000 1.599 98 N HN 0.426 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.568 4.527 0.068 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574