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 3dyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDKIIHLTD DSFDTDVLKA DGAILVDFWA EWCGPCKMIA PILDEIADEY DATA SEQUENCE QGKLTVAKLN IDQNPGTAPK YGIRGTPTLL LFKNGEVAAT KVGALSKGQL DATA SEQUENCE KEFLDANLAA A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 S N -0.688 114.995 115.700 -0.029 0.000 2.558 2 S HA 0.191 4.662 4.470 0.002 0.000 0.288 2 S C 1.372 175.973 174.600 0.002 0.000 1.318 2 S CA 0.752 58.940 58.200 -0.020 0.000 1.056 2 S CB 0.601 63.779 63.200 -0.036 0.000 0.853 2 S HN 0.734 nan 8.310 nan 0.000 0.505 3 D N 3.206 123.610 120.400 0.006 0.000 2.349 3 D HA 0.018 4.660 4.640 0.002 0.000 0.224 3 D C 0.887 177.189 176.300 0.003 0.000 1.029 3 D CA 0.586 54.597 54.000 0.020 0.000 0.879 3 D CB -0.055 40.754 40.800 0.014 0.000 0.906 3 D HN 0.591 nan 8.370 nan 0.000 0.528 4 K N -0.189 120.200 120.400 -0.017 0.000 2.367 4 K HA 0.248 4.570 4.320 0.002 0.000 0.194 4 K C 0.455 177.016 176.600 -0.065 0.000 1.027 4 K CA -0.123 56.147 56.287 -0.030 0.000 1.075 4 K CB 0.741 33.229 32.500 -0.021 0.000 0.845 4 K HN 0.182 nan 8.250 nan 0.000 0.529 5 I N 1.857 122.364 120.570 -0.105 0.000 2.441 5 I HA 0.073 4.244 4.170 0.002 0.000 0.287 5 I C -0.142 175.804 176.117 -0.285 0.000 1.049 5 I CA -0.632 60.537 61.300 -0.218 0.000 1.381 5 I CB 0.827 38.641 38.000 -0.310 0.000 1.409 5 I HN -0.109 nan 8.210 nan 0.000 0.523 6 I N 6.348 126.763 120.570 -0.259 0.000 2.325 6 I HA 0.117 4.289 4.170 0.002 0.000 0.291 6 I C 0.181 176.137 176.117 -0.268 0.000 1.019 6 I CA -0.090 61.094 61.300 -0.193 0.000 1.302 6 I CB 0.195 38.117 38.000 -0.130 0.000 1.401 6 I HN 0.392 nan 8.210 nan 0.000 0.485 7 H N 7.617 126.680 119.070 -0.012 0.000 2.782 7 H HA 0.355 4.913 4.556 0.002 0.000 0.285 7 H C -0.325 175.006 175.328 0.005 0.000 1.093 7 H CA -0.393 55.669 56.048 0.024 0.000 1.410 7 H CB 0.483 30.277 29.762 0.052 0.000 1.439 7 H HN 0.378 nan 8.280 nan 0.000 0.469 8 L N 2.648 123.912 121.223 0.068 0.000 2.421 8 L HA 0.297 4.639 4.340 0.002 0.000 0.263 8 L C 1.289 178.207 176.870 0.081 0.000 1.122 8 L CA -0.534 54.327 54.840 0.035 0.000 0.804 8 L CB 1.067 43.116 42.059 -0.017 0.000 1.150 8 L HN 0.583 nan 8.230 nan 0.000 0.457 9 T N -4.137 110.465 114.554 0.081 0.000 2.841 9 T HA 0.290 4.642 4.350 0.002 0.000 0.276 9 T C 0.412 175.177 174.700 0.108 0.000 1.003 9 T CA -0.712 61.433 62.100 0.075 0.000 0.995 9 T CB 1.461 70.360 68.868 0.052 0.000 1.260 9 T HN 0.443 nan 8.240 nan 0.000 0.581 10 D N 0.165 120.609 120.400 0.073 0.000 2.178 10 D HA -0.016 4.625 4.640 0.002 0.000 0.202 10 D C 1.335 177.694 176.300 0.098 0.000 0.974 10 D CA 1.013 55.058 54.000 0.075 0.000 0.841 10 D CB -0.147 40.677 40.800 0.039 0.000 0.953 10 D HN 0.524 nan 8.370 nan 0.000 0.478 11 D N -0.860 119.585 120.400 0.075 0.000 2.323 11 D HA -0.041 4.600 4.640 0.002 0.000 0.209 11 D C 1.856 178.199 176.300 0.071 0.000 0.973 11 D CA 0.526 54.565 54.000 0.065 0.000 0.874 11 D CB 0.137 40.962 40.800 0.042 0.000 0.930 11 D HN 0.175 nan 8.370 nan 0.000 0.521 12 S N -1.178 114.570 115.700 0.080 0.000 2.512 12 S HA 0.035 4.507 4.470 0.002 0.000 0.216 12 S C 1.741 176.366 174.600 0.041 0.000 1.006 12 S CA -0.485 57.742 58.200 0.045 0.000 0.915 12 S CB -0.277 62.935 63.200 0.020 0.000 0.824 12 S HN 0.053 nan 8.310 nan 0.000 0.497 13 F N 3.430 123.356 119.950 -0.041 0.000 2.043 13 F HA -0.176 4.352 4.527 0.002 0.000 0.297 13 F C 1.863 177.613 175.800 -0.083 0.000 1.118 13 F CA 2.488 60.441 58.000 -0.078 0.000 1.202 13 F CB -0.462 38.514 39.000 -0.040 0.000 0.965 13 F HN 0.188 nan 8.300 nan 0.000 0.482 14 D N -0.850 119.662 120.400 0.186 0.000 2.123 14 D HA -0.160 4.482 4.640 0.002 0.000 0.196 14 D C 2.303 178.592 176.300 -0.018 0.000 0.992 14 D CA 2.017 56.079 54.000 0.103 0.000 0.833 14 D CB -0.829 40.047 40.800 0.127 0.000 0.954 14 D HN 0.292 nan 8.370 nan 0.000 0.455 15 T N 0.741 115.281 114.554 -0.023 0.000 2.770 15 T HA -0.099 4.253 4.350 0.002 0.000 0.263 15 T C 1.251 175.888 174.700 -0.105 0.000 1.039 15 T CA 1.188 63.260 62.100 -0.046 0.000 1.142 15 T CB -0.193 68.660 68.868 -0.024 0.000 0.868 15 T HN 0.058 nan 8.240 nan 0.000 0.435 16 D N 0.450 120.754 120.400 -0.160 0.000 2.149 16 D HA -0.004 4.637 4.640 0.002 0.000 0.201 16 D C 2.149 178.256 176.300 -0.322 0.000 0.972 16 D CA 0.694 54.563 54.000 -0.217 0.000 0.835 16 D CB -0.156 40.505 40.800 -0.232 0.000 0.966 16 D HN 0.247 nan 8.370 nan 0.000 0.476 17 V N 0.249 119.858 119.914 -0.507 0.000 2.627 17 V HA 0.032 4.154 4.120 0.002 0.000 0.239 17 V C 2.352 178.196 176.094 -0.416 0.000 1.077 17 V CA 0.415 62.310 62.300 -0.675 0.000 1.103 17 V CB -0.146 30.797 31.823 -1.466 0.000 0.802 17 V HN 0.095 nan 8.190 nan 0.000 0.482 18 L N -0.303 120.746 121.223 -0.290 0.000 2.395 18 L HA 0.024 4.365 4.340 0.002 0.000 0.218 18 L C 1.998 178.849 176.870 -0.031 0.000 1.130 18 L CA 1.211 56.007 54.840 -0.073 0.000 0.826 18 L CB -0.343 41.740 42.059 0.039 0.000 0.941 18 L HN 0.286 nan 8.230 nan 0.000 0.451 19 K N 0.180 120.540 120.400 -0.067 0.000 2.358 19 K HA 0.255 4.576 4.320 0.002 0.000 0.197 19 K C 0.710 177.282 176.600 -0.046 0.000 1.025 19 K CA -0.271 55.994 56.287 -0.038 0.000 1.104 19 K CB 0.617 33.098 32.500 -0.031 0.000 0.855 19 K HN 0.127 nan 8.250 nan 0.000 0.531 20 A N 1.320 124.096 122.820 -0.073 0.000 2.531 20 A HA 0.115 4.436 4.320 0.002 0.000 0.236 20 A C 1.077 178.645 177.584 -0.027 0.000 1.062 20 A CA 0.916 52.915 52.037 -0.063 0.000 0.760 20 A CB -0.115 18.832 19.000 -0.088 0.000 0.995 20 A HN 0.463 nan 8.150 nan 0.000 0.501 21 D N 1.664 122.052 120.400 -0.021 0.000 2.149 21 D HA 0.314 4.956 4.640 0.002 0.000 0.201 21 D C 1.016 177.317 176.300 0.001 0.000 0.972 21 D CA 1.651 55.647 54.000 -0.007 0.000 0.835 21 D CB -0.165 40.631 40.800 -0.008 0.000 0.966 21 D HN 1.065 nan 8.370 nan 0.000 0.476 22 G N -1.762 107.037 108.800 -0.002 0.000 3.175 22 G HA2 0.582 4.544 3.960 0.002 0.000 0.255 22 G HA3 0.582 4.544 3.960 0.002 0.000 0.255 22 G C -0.179 174.730 174.900 0.015 0.000 1.352 22 G CA 0.208 45.314 45.100 0.009 0.000 1.037 22 G HN 0.820 nan 8.290 nan 0.000 0.556 23 A N -0.552 122.282 122.820 0.024 0.000 2.477 23 A HA 0.516 4.837 4.320 0.002 0.000 0.246 23 A C -0.250 177.352 177.584 0.030 0.000 1.078 23 A CA 0.030 52.090 52.037 0.037 0.000 0.770 23 A CB 0.014 19.031 19.000 0.029 0.000 1.011 23 A HN 1.010 nan 8.150 nan 0.000 0.494 24 I N 2.938 123.543 120.570 0.059 0.000 2.447 24 I HA 0.513 4.685 4.170 0.002 0.000 0.287 24 I C -1.274 174.905 176.117 0.103 0.000 1.023 24 I CA -1.059 60.258 61.300 0.029 0.000 1.083 24 I CB 1.476 39.438 38.000 -0.062 0.000 1.245 24 I HN 0.615 nan 8.210 nan 0.000 0.434 25 L N 8.923 130.182 121.223 0.060 0.000 2.257 25 L HA 0.531 4.872 4.340 0.002 0.000 0.290 25 L C -1.185 175.732 176.870 0.078 0.000 1.044 25 L CA -0.138 54.762 54.840 0.099 0.000 0.810 25 L CB 1.371 43.460 42.059 0.050 0.000 1.193 25 L HN 0.421 nan 8.230 nan 0.000 0.425 26 V N 4.550 124.565 119.914 0.170 0.000 2.370 26 V HA 0.313 4.434 4.120 0.002 0.000 0.283 26 V C -0.554 175.627 176.094 0.146 0.000 1.023 26 V CA -0.610 61.757 62.300 0.112 0.000 0.857 26 V CB 1.504 33.439 31.823 0.186 0.000 0.985 26 V HN 0.721 nan 8.190 nan 0.000 0.443 27 D N 4.460 124.885 120.400 0.042 0.000 2.396 27 D HA 0.308 4.949 4.640 0.002 0.000 0.225 27 D C -0.616 175.777 176.300 0.156 0.000 1.121 27 D CA -0.243 53.829 54.000 0.119 0.000 0.853 27 D CB 0.441 41.259 40.800 0.031 0.000 1.043 27 D HN 0.281 nan 8.370 nan 0.000 0.500 28 F N 5.183 125.255 119.950 0.204 0.000 2.444 28 F HA 0.335 4.863 4.527 0.002 0.000 0.360 28 F C 0.417 176.377 175.800 0.266 0.000 1.106 28 F CA -0.447 57.675 58.000 0.203 0.000 1.170 28 F CB 0.483 39.552 39.000 0.114 0.000 1.113 28 F HN 0.303 nan 8.300 nan 0.000 0.521 29 W N 2.688 124.066 121.300 0.131 0.000 3.038 29 W HA 0.898 5.559 4.660 0.002 0.000 0.347 29 W C -1.863 174.703 176.519 0.078 0.000 1.219 29 W CA -1.728 55.670 57.345 0.088 0.000 1.142 29 W CB 1.237 30.724 29.460 0.045 0.000 1.484 29 W HN 0.636 nan 8.180 nan 0.000 0.586 30 A N 0.313 123.178 122.820 0.074 0.000 2.602 30 A HA 0.436 4.757 4.320 0.002 0.000 0.290 30 A C 0.322 177.916 177.584 0.017 0.000 1.114 30 A CA 0.067 51.992 52.037 -0.186 0.000 0.683 30 A CB 1.796 20.774 19.000 -0.037 0.000 1.281 30 A HN 0.744 nan 8.150 nan 0.000 0.416 31 E N 0.077 120.226 120.200 -0.086 0.000 2.028 31 E HA -0.091 4.260 4.350 0.002 0.000 0.191 31 E C -0.156 176.351 176.600 -0.154 0.000 0.988 31 E CA 1.571 57.917 56.400 -0.089 0.000 0.799 31 E CB -0.113 29.474 29.700 -0.188 0.000 0.755 31 E HN 0.601 nan 8.360 nan 0.000 0.447 32 W N 0.343 121.675 121.300 0.053 0.000 2.085 32 W HA 0.351 5.011 4.660 0.001 0.000 0.392 32 W C -0.719 175.836 176.519 0.061 0.000 0.862 32 W CA -0.610 56.766 57.345 0.052 0.000 1.542 32 W CB 0.740 30.216 29.460 0.027 0.000 1.672 32 W HN 0.028 nan 8.180 nan 0.000 0.309 33 C N 2.925 122.343 119.300 0.197 0.000 3.102 33 C HA 0.400 4.861 4.460 0.002 0.000 0.363 33 C C 1.663 176.725 174.990 0.121 0.000 1.048 33 C CA -0.062 59.056 59.018 0.166 0.000 1.330 33 C CB -0.440 27.407 27.740 0.178 0.000 1.771 33 C HN 0.821 nan 8.230 nan 0.000 0.526 34 G N 5.229 114.095 108.800 0.110 0.000 2.553 34 G HA2 -0.146 3.816 3.960 0.002 0.000 0.218 34 G HA3 -0.146 3.816 3.960 0.002 0.000 0.218 34 G C -0.649 174.285 174.900 0.057 0.000 1.195 34 G CA 1.769 46.914 45.100 0.076 0.000 0.779 34 G HN 0.588 nan 8.290 nan 0.000 0.577 35 P HA -0.062 nan 4.420 nan 0.000 0.215 35 P C 1.981 179.310 177.300 0.048 0.000 1.153 35 P CA 1.360 64.487 63.100 0.046 0.000 0.853 35 P CB -0.214 31.516 31.700 0.049 0.000 0.788 36 C N -0.723 118.628 119.300 0.086 0.000 2.413 36 C HA -0.109 4.353 4.460 0.002 0.000 0.277 36 C C 2.580 177.583 174.990 0.022 0.000 1.265 36 C CA 0.798 59.875 59.018 0.099 0.000 1.752 36 C CB -1.529 26.354 27.740 0.238 0.000 1.998 36 C HN 0.201 nan 8.230 nan 0.000 0.489 37 K N 0.682 121.098 120.400 0.026 0.000 2.097 37 K HA -0.008 4.313 4.320 0.002 0.000 0.206 37 K C 2.019 178.600 176.600 -0.032 0.000 1.049 37 K CA 1.458 57.734 56.287 -0.017 0.000 0.933 37 K CB -0.211 32.287 32.500 -0.005 0.000 0.717 37 K HN 0.475 nan 8.250 nan 0.000 0.442 38 M N -0.066 119.526 119.600 -0.013 0.000 2.288 38 M HA 0.015 4.496 4.480 0.002 0.000 0.266 38 M C 1.815 178.098 176.300 -0.029 0.000 1.072 38 M CA 1.065 56.355 55.300 -0.016 0.000 1.132 38 M CB -0.087 32.511 32.600 -0.003 0.000 1.386 38 M HN 0.199 nan 8.290 nan 0.000 0.432 39 I N -2.787 117.762 120.570 -0.035 0.000 3.578 39 I HA 0.216 4.387 4.170 0.002 0.000 0.295 39 I C 2.226 178.298 176.117 -0.076 0.000 1.280 39 I CA 0.287 61.559 61.300 -0.048 0.000 1.347 39 I CB -0.477 37.496 38.000 -0.045 0.000 1.051 39 I HN 0.005 nan 8.210 nan 0.000 0.460 40 A N 3.300 126.059 122.820 -0.101 0.000 1.851 40 A HA -0.029 4.292 4.320 0.002 0.000 0.216 40 A C 0.398 177.914 177.584 -0.113 0.000 1.195 40 A CA 1.827 53.773 52.037 -0.151 0.000 0.622 40 A CB -2.083 16.799 19.000 -0.196 0.000 0.831 40 A HN 0.413 nan 8.150 nan 0.000 0.444 41 P HA -0.122 nan 4.420 nan 0.000 0.218 41 P C 1.513 178.786 177.300 -0.045 0.000 1.149 41 P CA 1.019 64.083 63.100 -0.060 0.000 0.817 41 P CB -0.215 31.458 31.700 -0.045 0.000 0.785 42 I N -0.561 119.983 120.570 -0.042 0.000 2.142 42 I HA -0.237 3.935 4.170 0.002 0.000 0.240 42 I C 2.624 178.723 176.117 -0.030 0.000 1.078 42 I CA 1.333 62.617 61.300 -0.027 0.000 1.343 42 I CB -0.802 37.182 38.000 -0.026 0.000 1.046 42 I HN -0.148 nan 8.210 nan 0.000 0.405 43 L N 0.319 121.509 121.223 -0.056 0.000 2.079 43 L HA -0.268 4.073 4.340 0.002 0.000 0.210 43 L C 2.210 179.048 176.870 -0.053 0.000 1.081 43 L CA 1.276 56.077 54.840 -0.065 0.000 0.752 43 L CB -0.781 41.218 42.059 -0.101 0.000 0.896 43 L HN 0.284 nan 8.230 nan 0.000 0.433 44 D N 0.103 120.468 120.400 -0.059 0.000 2.123 44 D HA -0.202 4.440 4.640 0.002 0.000 0.196 44 D C 2.120 178.412 176.300 -0.013 0.000 0.992 44 D CA 1.346 55.319 54.000 -0.044 0.000 0.833 44 D CB -0.062 40.709 40.800 -0.047 0.000 0.954 44 D HN 0.452 nan 8.370 nan 0.000 0.455 45 E N -0.296 119.904 120.200 -0.000 0.000 2.152 45 E HA -0.097 4.254 4.350 0.002 0.000 0.192 45 E C 2.104 178.747 176.600 0.071 0.000 0.983 45 E CA 0.219 56.635 56.400 0.026 0.000 0.818 45 E CB 0.083 29.798 29.700 0.025 0.000 0.758 45 E HN 0.179 nan 8.360 nan 0.000 0.467 46 I N 1.244 121.863 120.570 0.080 0.000 2.252 46 I HA -0.230 3.942 4.170 0.002 0.000 0.245 46 I C 2.303 178.517 176.117 0.161 0.000 1.102 46 I CA 1.083 62.483 61.300 0.165 0.000 1.385 46 I CB -0.479 37.532 38.000 0.019 0.000 1.064 46 I HN 0.029 nan 8.210 nan 0.000 0.414 47 A N 0.088 122.943 122.820 0.057 0.000 1.908 47 A HA -0.256 4.065 4.320 0.002 0.000 0.218 47 A C 2.036 179.654 177.584 0.057 0.000 1.181 47 A CA 2.268 54.328 52.037 0.039 0.000 0.627 47 A CB -0.780 18.212 19.000 -0.013 0.000 0.818 47 A HN 0.382 nan 8.150 nan 0.000 0.445 48 D N -0.432 119.995 120.400 0.045 0.000 2.097 48 D HA -0.104 4.537 4.640 0.002 0.000 0.197 48 D C 1.960 178.281 176.300 0.036 0.000 0.984 48 D CA 1.562 55.580 54.000 0.030 0.000 0.826 48 D CB -0.425 40.384 40.800 0.015 0.000 0.973 48 D HN 0.665 nan 8.370 nan 0.000 0.460 49 E N -0.908 119.330 120.200 0.063 0.000 2.208 49 E HA -0.103 4.248 4.350 0.002 0.000 0.193 49 E C 0.881 177.425 176.600 -0.095 0.000 0.988 49 E CA 0.486 56.880 56.400 -0.008 0.000 0.828 49 E CB 0.058 29.759 29.700 0.001 0.000 0.763 49 E HN 0.369 nan 8.360 nan 0.000 0.478 50 Y N 0.862 121.159 120.300 -0.005 0.000 2.524 50 Y HA 0.153 4.704 4.550 0.002 0.000 0.266 50 Y C 0.599 176.494 175.900 -0.008 0.000 1.180 50 Y CA -0.277 57.821 58.100 -0.004 0.000 1.244 50 Y CB 0.298 38.759 38.460 0.003 0.000 1.125 50 Y HN -0.078 nan 8.280 nan 0.000 0.524 51 Q N 0.277 120.130 119.800 0.088 0.000 2.315 51 Q HA 0.227 4.568 4.340 0.002 0.000 0.289 51 Q C 1.192 177.210 176.000 0.030 0.000 1.044 51 Q CA 1.385 57.217 55.803 0.048 0.000 0.920 51 Q CB 0.431 29.181 28.738 0.021 0.000 1.214 51 Q HN 0.748 nan 8.270 nan 0.000 0.392 52 G N 1.631 110.448 108.800 0.028 0.000 2.241 52 G HA2 -0.362 3.600 3.960 0.002 0.000 0.244 52 G HA3 -0.362 3.600 3.960 0.002 0.000 0.244 52 G C 0.683 175.601 174.900 0.031 0.000 0.998 52 G CA 0.625 45.736 45.100 0.018 0.000 0.621 52 G HN 0.721 nan 8.290 nan 0.000 0.519 53 K N -1.432 119.006 120.400 0.063 0.000 2.464 53 K HA 0.845 5.166 4.320 0.002 0.000 0.206 53 K C 0.362 177.025 176.600 0.103 0.000 1.186 53 K CA 1.392 57.732 56.287 0.087 0.000 0.990 53 K CB 0.818 33.391 32.500 0.120 0.000 1.003 53 K HN 1.714 nan 8.250 nan 0.000 0.562 54 L N -0.625 120.659 121.223 0.101 0.000 2.612 54 L HA 0.578 4.920 4.340 0.002 0.000 0.256 54 L C -1.810 175.083 176.870 0.037 0.000 0.949 54 L CA -0.048 54.830 54.840 0.064 0.000 0.867 54 L CB 2.318 44.409 42.059 0.053 0.000 1.417 54 L HN -0.013 nan 8.230 nan 0.000 0.414 55 T N 2.849 117.405 114.554 0.003 0.000 2.792 55 T HA 0.636 4.987 4.350 0.002 0.000 0.280 55 T C -0.731 173.943 174.700 -0.043 0.000 0.990 55 T CA -0.410 61.676 62.100 -0.023 0.000 0.960 55 T CB 1.550 70.393 68.868 -0.041 0.000 0.939 55 T HN 0.411 nan 8.240 nan 0.000 0.439 56 V N 2.904 122.783 119.914 -0.058 0.000 2.498 56 V HA 0.747 4.868 4.120 0.002 0.000 0.279 56 V C 0.338 176.357 176.094 -0.126 0.000 1.048 56 V CA -0.493 61.758 62.300 -0.080 0.000 0.967 56 V CB 1.008 32.780 31.823 -0.085 0.000 0.988 56 V HN 1.091 nan 8.190 nan 0.000 0.473 57 A N 5.295 128.037 122.820 -0.129 0.000 2.454 57 A HA 0.838 5.160 4.320 0.002 0.000 0.302 57 A C -0.663 176.829 177.584 -0.153 0.000 1.079 57 A CA -0.888 51.045 52.037 -0.174 0.000 0.731 57 A CB 1.605 20.492 19.000 -0.187 0.000 1.299 57 A HN 0.743 nan 8.150 nan 0.000 0.413 58 K N 0.616 120.924 120.400 -0.152 0.000 2.345 58 K HA 0.544 4.865 4.320 0.002 0.000 0.255 58 K C -1.792 174.865 176.600 0.095 0.000 0.934 58 K CA -0.669 55.627 56.287 0.016 0.000 0.801 58 K CB 2.205 34.749 32.500 0.075 0.000 1.137 58 K HN 0.453 nan 8.250 nan 0.000 0.424 59 L N 3.794 125.030 121.223 0.022 0.000 2.295 59 L HA 0.288 4.630 4.340 0.002 0.000 0.281 59 L C -0.724 176.083 176.870 -0.105 0.000 1.018 59 L CA -0.427 54.355 54.840 -0.098 0.000 0.841 59 L CB 0.791 42.570 42.059 -0.467 0.000 1.218 59 L HN 0.490 nan 8.230 nan 0.000 0.424 60 N N 4.842 123.432 118.700 -0.184 0.000 2.399 60 N HA 0.049 4.790 4.740 0.002 0.000 0.259 60 N C 1.194 176.483 175.510 -0.368 0.000 1.160 60 N CA -0.037 52.619 53.050 -0.657 0.000 0.946 60 N CB 0.636 38.778 38.487 -0.575 0.000 1.156 60 N HN 0.777 nan 8.380 nan 0.000 0.489 61 I N 0.187 120.571 120.570 -0.309 0.000 2.830 61 I HA -0.042 4.130 4.170 0.002 0.000 0.263 61 I C 0.685 176.730 176.117 -0.120 0.000 1.230 61 I CA 0.665 61.895 61.300 -0.116 0.000 1.480 61 I CB 0.065 38.064 38.000 -0.001 0.000 1.095 61 I HN 0.160 nan 8.210 nan 0.000 0.455 62 D N 1.688 121.971 120.400 -0.196 0.000 2.097 62 D HA -0.188 4.454 4.640 0.002 0.000 0.195 62 D C 2.061 178.300 176.300 -0.103 0.000 0.989 62 D CA 1.508 55.430 54.000 -0.130 0.000 0.827 62 D CB -0.261 40.447 40.800 -0.152 0.000 0.966 62 D HN 0.607 nan 8.370 nan 0.000 0.456 63 Q N -0.261 119.457 119.800 -0.137 0.000 2.424 63 Q HA 0.102 4.443 4.340 0.002 0.000 0.204 63 Q C -0.112 175.856 176.000 -0.053 0.000 0.933 63 Q CA 0.337 56.089 55.803 -0.086 0.000 0.929 63 Q CB 0.553 29.236 28.738 -0.091 0.000 1.037 63 Q HN 0.183 nan 8.270 nan 0.000 0.511 64 N N 0.654 119.320 118.700 -0.057 0.000 2.685 64 N HA 0.128 4.869 4.740 0.002 0.000 0.252 64 N C -2.480 173.025 175.510 -0.009 0.000 1.261 64 N CA -0.789 52.248 53.050 -0.022 0.000 0.768 64 N CB 1.698 40.178 38.487 -0.012 0.000 1.304 64 N HN 0.003 nan 8.380 nan 0.000 0.536 65 P HA 0.078 nan 4.420 nan 0.000 0.245 65 P C 1.214 178.524 177.300 0.016 0.000 1.206 65 P CA 0.496 63.598 63.100 0.004 0.000 0.781 65 P CB 0.495 32.194 31.700 -0.002 0.000 0.994 66 G N -0.018 108.791 108.800 0.016 0.000 2.459 66 G HA2 -0.098 3.863 3.960 0.002 0.000 0.213 66 G HA3 -0.098 3.863 3.960 0.002 0.000 0.213 66 G C 1.366 176.278 174.900 0.020 0.000 1.155 66 G CA 0.738 45.847 45.100 0.014 0.000 0.811 66 G HN 0.154 nan 8.290 nan 0.000 0.534 67 T N 1.927 116.494 114.554 0.022 0.000 2.777 67 T HA 0.036 4.387 4.350 0.002 0.000 0.266 67 T C 2.816 177.597 174.700 0.134 0.000 1.040 67 T CA 1.382 63.486 62.100 0.007 0.000 1.141 67 T CB -0.320 68.423 68.868 -0.209 0.000 0.868 67 T HN 0.323 nan 8.240 nan 0.000 0.444 68 A N 2.241 125.161 122.820 0.167 0.000 1.908 68 A HA -0.025 4.296 4.320 0.002 0.000 0.218 68 A C 0.174 177.754 177.584 -0.007 0.000 1.181 68 A CA 1.273 53.352 52.037 0.069 0.000 0.627 68 A CB -1.602 17.449 19.000 0.086 0.000 0.818 68 A HN 0.376 nan 8.150 nan 0.000 0.445 69 P HA -0.145 nan 4.420 nan 0.000 0.218 69 P C 0.975 178.251 177.300 -0.041 0.000 1.149 69 P CA 1.333 64.419 63.100 -0.022 0.000 0.817 69 P CB -0.099 31.591 31.700 -0.018 0.000 0.785 70 K N -1.806 118.570 120.400 -0.039 0.000 2.280 70 K HA -0.118 4.204 4.320 0.002 0.000 0.202 70 K C 0.949 177.361 176.600 -0.312 0.000 1.047 70 K CA 1.257 57.444 56.287 -0.167 0.000 0.942 70 K CB -0.354 32.026 32.500 -0.201 0.000 0.739 70 K HN 0.314 nan 8.250 nan 0.000 0.457 71 Y N -0.457 119.793 120.300 -0.084 0.000 2.584 71 Y HA 0.198 4.749 4.550 0.003 0.000 0.254 71 Y C 1.240 177.063 175.900 -0.128 0.000 1.177 71 Y CA 0.045 58.094 58.100 -0.084 0.000 1.216 71 Y CB 1.240 39.655 38.460 -0.076 0.000 1.172 71 Y HN 0.212 nan 8.280 nan 0.000 0.529 72 G N 0.480 109.263 108.800 -0.029 0.000 2.184 72 G HA2 -0.277 3.685 3.960 0.002 0.000 0.264 72 G HA3 -0.277 3.685 3.960 0.002 0.000 0.264 72 G C 0.119 174.974 174.900 -0.077 0.000 0.975 72 G CA -0.032 45.039 45.100 -0.048 0.000 0.642 72 G HN 0.166 nan 8.290 nan 0.000 0.536 73 I N 0.748 121.236 120.570 -0.137 0.000 2.742 73 I HA 0.091 4.263 4.170 0.002 0.000 0.287 73 I C 1.527 177.584 176.117 -0.099 0.000 1.186 73 I CA 0.785 61.972 61.300 -0.188 0.000 1.417 73 I CB 0.440 38.201 38.000 -0.399 0.000 1.377 73 I HN 0.212 nan 8.210 nan 0.000 0.556 74 R N 3.821 124.281 120.500 -0.067 0.000 2.437 74 R HA 0.349 4.691 4.340 0.002 0.000 0.257 74 R C 0.591 176.881 176.300 -0.017 0.000 0.927 74 R CA -0.136 55.943 56.100 -0.035 0.000 1.078 74 R CB 1.136 31.420 30.300 -0.027 0.000 1.161 74 R HN 0.850 nan 8.270 nan 0.000 0.529 75 G N -0.022 108.769 108.800 -0.016 0.000 2.559 75 G HA2 0.294 4.256 3.960 0.002 0.000 0.291 75 G HA3 0.294 4.256 3.960 0.002 0.000 0.291 75 G C -1.207 173.718 174.900 0.041 0.000 1.424 75 G CA -0.411 44.698 45.100 0.015 0.000 0.786 75 G HN -0.020 nan 8.290 nan 0.000 0.485 76 T N -0.626 113.971 114.554 0.072 0.000 2.893 76 T HA 0.817 5.169 4.350 0.002 0.000 0.293 76 T C -3.007 171.757 174.700 0.107 0.000 1.027 76 T CA -1.622 60.550 62.100 0.119 0.000 0.988 76 T CB 2.770 71.730 68.868 0.153 0.000 1.043 76 T HN 0.512 nan 8.240 nan 0.000 0.461 77 P HA 0.451 nan 4.420 nan 0.000 0.282 77 P C -0.837 176.528 177.300 0.107 0.000 1.249 77 P CA -0.264 62.925 63.100 0.148 0.000 0.806 77 P CB 1.011 32.784 31.700 0.121 0.000 0.984 78 T N 2.523 117.172 114.554 0.158 0.000 2.848 78 T HA 0.499 4.850 4.350 0.002 0.000 0.285 78 T C -0.151 174.662 174.700 0.187 0.000 0.995 78 T CA -0.425 61.729 62.100 0.091 0.000 0.970 78 T CB 0.735 69.592 68.868 -0.017 0.000 0.976 78 T HN 0.197 nan 8.240 nan 0.000 0.441 79 L N 3.558 124.828 121.223 0.079 0.000 2.296 79 L HA 0.587 4.929 4.340 0.002 0.000 0.286 79 L C -0.624 176.324 176.870 0.129 0.000 1.023 79 L CA -0.760 54.147 54.840 0.110 0.000 0.812 79 L CB 1.079 43.111 42.059 -0.044 0.000 1.223 79 L HN 0.371 nan 8.230 nan 0.000 0.421 80 L N 4.531 125.907 121.223 0.255 0.000 2.305 80 L HA 0.422 4.764 4.340 0.002 0.000 0.284 80 L C -0.658 176.331 176.870 0.200 0.000 1.013 80 L CA -0.728 54.221 54.840 0.181 0.000 0.819 80 L CB 2.008 44.203 42.059 0.226 0.000 1.227 80 L HN 0.405 nan 8.230 nan 0.000 0.417 81 L N 4.050 125.351 121.223 0.131 0.000 2.278 81 L HA 0.450 4.791 4.340 0.002 0.000 0.287 81 L C -0.762 176.092 176.870 -0.028 0.000 1.072 81 L CA 0.434 55.347 54.840 0.121 0.000 0.819 81 L CB 0.277 42.402 42.059 0.110 0.000 1.176 81 L HN 0.185 nan 8.230 nan 0.000 0.435 82 F N 4.445 124.423 119.950 0.046 0.000 2.397 82 F HA 0.592 5.120 4.527 0.002 0.000 0.331 82 F C 0.225 176.032 175.800 0.012 0.000 1.090 82 F CA -0.442 57.579 58.000 0.034 0.000 1.065 82 F CB 1.382 40.387 39.000 0.007 0.000 1.184 82 F HN 0.310 nan 8.300 nan 0.000 0.499 83 K N 1.923 122.438 120.400 0.193 0.000 2.581 83 K HA 0.237 4.559 4.320 0.002 0.000 0.249 83 K C -0.797 175.869 176.600 0.111 0.000 0.966 83 K CA -0.776 55.577 56.287 0.110 0.000 0.811 83 K CB 1.259 33.790 32.500 0.051 0.000 1.223 83 K HN 0.571 nan 8.250 nan 0.000 0.438 84 N N 1.963 120.715 118.700 0.087 0.000 2.708 84 N HA -0.254 4.487 4.740 0.002 0.000 0.251 84 N C 0.507 176.082 175.510 0.108 0.000 1.017 84 N CA 1.608 54.703 53.050 0.075 0.000 0.742 84 N CB -0.875 37.644 38.487 0.054 0.000 0.943 84 N HN 1.137 nan 8.380 nan 0.000 0.539 85 G N -0.566 108.333 108.800 0.164 0.000 2.176 85 G HA2 -0.320 3.642 3.960 0.002 0.000 0.253 85 G HA3 -0.320 3.642 3.960 0.002 0.000 0.253 85 G C -0.227 174.871 174.900 0.331 0.000 0.979 85 G CA 0.619 45.854 45.100 0.226 0.000 0.641 85 G HN 0.831 nan 8.290 nan 0.000 0.530 86 E N 0.317 120.679 120.200 0.270 0.000 2.171 86 E HA 0.633 4.984 4.350 0.002 0.000 0.271 86 E C -0.058 176.555 176.600 0.022 0.000 0.916 86 E CA -1.111 55.390 56.400 0.168 0.000 0.774 86 E CB 2.380 32.131 29.700 0.085 0.000 1.128 86 E HN 0.162 nan 8.360 nan 0.000 0.403 87 V N 3.082 122.903 119.914 -0.156 0.000 2.529 87 V HA 0.149 4.270 4.120 0.002 0.000 0.292 87 V C 0.849 176.834 176.094 -0.182 0.000 1.028 87 V CA 0.951 62.983 62.300 -0.448 0.000 1.074 87 V CB 0.579 32.202 31.823 -0.333 0.000 0.958 87 V HN 0.960 nan 8.190 nan 0.000 0.481 88 A N 3.926 126.648 122.820 -0.164 0.000 2.259 88 A HA 0.819 5.141 4.320 0.002 0.000 0.213 88 A C 0.785 178.330 177.584 -0.065 0.000 1.209 88 A CA 0.694 52.682 52.037 -0.081 0.000 0.910 88 A CB 0.369 19.331 19.000 -0.063 0.000 0.946 88 A HN 1.320 nan 8.150 nan 0.000 0.497 89 A N -1.827 120.970 122.820 -0.038 0.000 2.597 89 A HA 0.637 4.959 4.320 0.002 0.000 0.292 89 A C -0.837 176.854 177.584 0.177 0.000 1.057 89 A CA -0.176 51.900 52.037 0.066 0.000 0.674 89 A CB 0.411 19.406 19.000 -0.008 0.000 1.278 89 A HN 0.200 nan 8.150 nan 0.000 0.416 90 T N 1.595 116.283 114.554 0.223 0.000 2.916 90 T HA 0.648 5.000 4.350 0.002 0.000 0.298 90 T C -1.126 173.595 174.700 0.035 0.000 1.031 90 T CA -0.613 61.553 62.100 0.111 0.000 0.993 90 T CB 1.589 70.475 68.868 0.030 0.000 1.045 90 T HN 0.499 nan 8.240 nan 0.000 0.454 91 K N 2.689 123.005 120.400 -0.139 0.000 2.578 91 K HA 0.528 4.850 4.320 0.002 0.000 0.250 91 K C -1.180 175.329 176.600 -0.151 0.000 0.955 91 K CA -0.481 55.649 56.287 -0.261 0.000 0.825 91 K CB 2.219 34.310 32.500 -0.682 0.000 1.151 91 K HN 0.419 nan 8.250 nan 0.000 0.432 92 V N 1.878 121.736 119.914 -0.092 0.000 2.539 92 V HA 0.691 4.812 4.120 0.002 0.000 0.292 92 V C 0.715 176.780 176.094 -0.048 0.000 1.045 92 V CA 0.153 62.422 62.300 -0.051 0.000 0.945 92 V CB 1.023 32.826 31.823 -0.033 0.000 0.993 92 V HN 1.008 nan 8.190 nan 0.000 0.464 93 G N 3.245 112.032 108.800 -0.023 0.000 2.756 93 G HA2 0.280 4.242 3.960 0.002 0.000 0.678 93 G HA3 0.280 4.242 3.960 0.002 0.000 0.678 93 G C -0.115 174.770 174.900 -0.024 0.000 1.349 93 G CA -0.356 44.736 45.100 -0.013 0.000 0.847 93 G HN 1.575 nan 8.290 nan 0.000 0.548 94 A N -0.270 122.543 122.820 -0.011 0.000 2.425 94 A HA 0.790 5.111 4.320 0.002 0.000 0.242 94 A C 0.777 178.343 177.584 -0.031 0.000 1.077 94 A CA 1.001 53.028 52.037 -0.016 0.000 0.781 94 A CB 0.080 19.078 19.000 -0.003 0.000 1.020 94 A HN 2.275 nan 8.150 nan 0.000 0.494 95 L N -0.593 120.607 121.223 -0.038 0.000 2.630 95 L HA 0.829 5.170 4.340 0.002 0.000 0.258 95 L C -0.091 176.765 176.870 -0.024 0.000 1.072 95 L CA -0.709 54.108 54.840 -0.038 0.000 0.885 95 L CB 1.536 43.556 42.059 -0.066 0.000 1.502 95 L HN 0.738 nan 8.230 nan 0.000 0.406 96 S N -0.591 115.101 115.700 -0.013 0.000 2.669 96 S HA 0.525 4.996 4.470 0.002 0.000 0.270 96 S C 1.056 175.658 174.600 0.003 0.000 1.225 96 S CA 0.118 58.317 58.200 -0.002 0.000 0.991 96 S CB 1.567 64.770 63.200 0.006 0.000 0.987 96 S HN 1.045 nan 8.310 nan 0.000 0.552 97 K N 0.872 121.278 120.400 0.011 0.000 2.097 97 K HA 0.068 4.390 4.320 0.002 0.000 0.206 97 K C 2.306 178.932 176.600 0.043 0.000 1.049 97 K CA 1.847 58.149 56.287 0.025 0.000 0.933 97 K CB -1.834 30.683 32.500 0.028 0.000 0.717 97 K HN 0.892 nan 8.250 nan 0.000 0.442 98 G N 0.461 109.284 108.800 0.037 0.000 2.402 98 G HA2 -0.265 3.697 3.960 0.002 0.000 0.216 98 G HA3 -0.265 3.697 3.960 0.002 0.000 0.216 98 G C 1.864 176.797 174.900 0.054 0.000 1.162 98 G CA 0.926 46.053 45.100 0.046 0.000 0.777 98 G HN 0.673 nan 8.290 nan 0.000 0.539 99 Q N -0.741 119.083 119.800 0.040 0.000 2.124 99 Q HA -0.022 4.319 4.340 0.002 0.000 0.202 99 Q C 2.466 178.507 176.000 0.069 0.000 0.977 99 Q CA 0.994 56.824 55.803 0.045 0.000 0.850 99 Q CB -0.203 28.544 28.738 0.014 0.000 0.901 99 Q HN 0.426 nan 8.270 nan 0.000 0.429 100 L N 1.122 122.371 121.223 0.043 0.000 2.156 100 L HA -0.128 4.214 4.340 0.002 0.000 0.208 100 L C 2.360 179.304 176.870 0.124 0.000 1.095 100 L CA 2.353 57.223 54.840 0.051 0.000 0.770 100 L CB -0.656 41.396 42.059 -0.012 0.000 0.914 100 L HN 0.024 nan 8.230 nan 0.000 0.439 101 K N -0.103 120.366 120.400 0.114 0.000 2.057 101 K HA -0.077 4.245 4.320 0.002 0.000 0.207 101 K C 2.127 178.820 176.600 0.155 0.000 1.049 101 K CA 1.850 58.235 56.287 0.163 0.000 0.931 101 K CB -1.725 30.878 32.500 0.171 0.000 0.714 101 K HN 0.600 nan 8.250 nan 0.000 0.440 102 E N 0.098 120.377 120.200 0.132 0.000 2.072 102 E HA -0.040 4.311 4.350 0.002 0.000 0.191 102 E C 1.847 178.519 176.600 0.120 0.000 0.985 102 E CA 1.349 57.815 56.400 0.109 0.000 0.801 102 E CB -0.798 28.957 29.700 0.091 0.000 0.750 102 E HN 0.743 nan 8.360 nan 0.000 0.452 103 F N 0.724 120.675 119.950 0.001 0.000 2.134 103 F HA -0.040 4.489 4.527 0.003 0.000 0.299 103 F C 2.162 177.948 175.800 -0.023 0.000 1.097 103 F CA 1.695 59.688 58.000 -0.012 0.000 1.264 103 F CB -0.067 38.920 39.000 -0.021 0.000 1.001 103 F HN 0.156 nan 8.300 nan 0.000 0.479 104 L N -0.101 121.126 121.223 0.006 0.000 2.044 104 L HA -0.158 4.183 4.340 0.002 0.000 0.205 104 L C 2.207 179.023 176.870 -0.089 0.000 1.075 104 L CA 1.274 56.023 54.840 -0.152 0.000 0.747 104 L CB -0.809 41.128 42.059 -0.203 0.000 0.903 104 L HN 0.052 nan 8.230 nan 0.000 0.435 105 D N 0.385 120.807 120.400 0.037 0.000 2.123 105 D HA -0.179 4.462 4.640 0.002 0.000 0.196 105 D C 2.193 178.484 176.300 -0.014 0.000 0.992 105 D CA 1.555 55.594 54.000 0.066 0.000 0.833 105 D CB -0.074 40.783 40.800 0.095 0.000 0.954 105 D HN 0.303 nan 8.370 nan 0.000 0.455 106 A N 0.951 123.738 122.820 -0.055 0.000 1.877 106 A HA -0.175 4.147 4.320 0.002 0.000 0.216 106 A C 2.001 179.501 177.584 -0.140 0.000 1.186 106 A CA 1.388 53.375 52.037 -0.084 0.000 0.620 106 A CB -0.362 18.589 19.000 -0.082 0.000 0.822 106 A HN 0.157 nan 8.150 nan 0.000 0.443 107 N N -0.538 118.007 118.700 -0.257 0.000 2.415 107 N HA 0.090 4.831 4.740 0.002 0.000 0.176 107 N C 1.627 177.029 175.510 -0.181 0.000 1.042 107 N CA 0.594 53.468 53.050 -0.292 0.000 0.902 107 N CB -0.066 38.075 38.487 -0.577 0.000 0.986 107 N HN 0.443 nan 8.380 nan 0.000 0.447 108 L N 0.746 121.890 121.223 -0.131 0.000 2.109 108 L HA -0.016 4.326 4.340 0.002 0.000 0.207 108 L C 2.398 179.249 176.870 -0.032 0.000 1.086 108 L CA 0.802 55.609 54.840 -0.056 0.000 0.760 108 L CB -0.301 41.759 42.059 0.002 0.000 0.910 108 L HN 0.072 nan 8.230 nan 0.000 0.437 109 A N 0.124 122.925 122.820 -0.032 0.000 2.014 109 A HA 0.159 4.481 4.320 0.002 0.000 0.218 109 A C 1.431 178.998 177.584 -0.027 0.000 1.163 109 A CA 0.752 52.777 52.037 -0.020 0.000 0.652 109 A CB -0.477 18.514 19.000 -0.014 0.000 0.808 109 A HN 0.286 nan 8.150 nan 0.000 0.449 110 A N -0.001 122.792 122.820 -0.045 0.000 2.454 110 A HA 0.601 4.923 4.320 0.002 0.000 0.260 110 A C 0.498 178.063 177.584 -0.032 0.000 1.106 110 A CA 0.315 52.328 52.037 -0.041 0.000 0.780 110 A CB -0.219 18.748 19.000 -0.056 0.000 1.044 110 A HN 1.122 nan 8.150 nan 0.000 0.498 111 A N 0.000 122.808 122.820 -0.020 0.000 2.254 111 A HA 0.000 4.321 4.320 0.002 0.000 0.244 111 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 111 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486