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 2h0e_1_B DATA FIRST_RESID 9 DATA SEQUENCE GKLTTHILDL TCGKPAANVK IGLKRLGESI XKEVYTNNDG RVDVPLLAGE DATA SEQUENCE ELXSGEYVXE FHAGDYFASK NXNAADQPFL TIVTVRFQLA DPDAHYHIPL DATA SEQUENCE LLSPFGYQVY RGS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.925 174.900 0.041 0.000 0.946 9 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 10 K N -1.242 119.237 120.400 0.131 0.000 2.597 10 K HA 0.759 5.079 4.320 0.000 0.000 0.282 10 K C -2.195 174.526 176.600 0.200 0.000 0.975 10 K CA -1.088 55.306 56.287 0.178 0.000 0.867 10 K CB 2.266 34.892 32.500 0.210 0.000 1.465 10 K HN 1.018 nan 8.250 nan 0.000 0.417 11 L N 1.271 122.563 121.223 0.115 0.000 2.376 11 L HA 0.611 4.952 4.340 0.000 0.000 0.275 11 L C -1.291 175.622 176.870 0.071 0.000 0.987 11 L CA 0.367 55.263 54.840 0.093 0.000 0.828 11 L CB 2.130 44.177 42.059 -0.020 0.000 1.249 11 L HN 0.952 nan 8.230 nan 0.000 0.409 12 T N 0.377 114.997 114.554 0.111 0.000 2.901 12 T HA 0.808 5.159 4.350 0.000 0.000 0.293 12 T C -0.317 174.525 174.700 0.236 0.000 1.084 12 T CA -0.590 61.589 62.100 0.131 0.000 1.008 12 T CB 1.891 70.802 68.868 0.071 0.000 1.170 12 T HN 0.679 nan 8.240 nan 0.000 0.509 13 T N -0.577 114.110 114.554 0.221 0.000 2.804 13 T HA 0.574 4.925 4.350 0.000 0.000 0.290 13 T C -2.105 172.741 174.700 0.243 0.000 1.099 13 T CA -0.535 61.663 62.100 0.163 0.000 1.011 13 T CB 1.561 70.510 68.868 0.134 0.000 1.291 13 T HN 0.985 nan 8.240 nan 0.000 0.523 14 H N 1.557 120.614 119.070 -0.022 0.000 3.154 14 H HA 0.375 4.932 4.556 0.000 0.000 0.330 14 H C -1.730 173.521 175.328 -0.130 0.000 1.033 14 H CA -0.418 55.623 56.048 -0.012 0.000 1.393 14 H CB 0.545 30.345 29.762 0.062 0.000 1.951 14 H HN 0.564 nan 8.280 nan 0.000 0.466 15 I N 5.666 126.033 120.570 -0.339 0.000 2.377 15 I HA 0.215 4.385 4.170 0.000 0.000 0.293 15 I C -0.426 175.526 176.117 -0.276 0.000 0.987 15 I CA -0.978 60.145 61.300 -0.296 0.000 1.185 15 I CB 1.904 39.696 38.000 -0.347 0.000 1.341 15 I HN 0.288 nan 8.210 nan 0.000 0.455 16 L N 5.930 127.089 121.223 -0.107 0.000 2.341 16 L HA 0.460 4.800 4.340 0.000 0.000 0.278 16 L C -0.583 176.273 176.870 -0.024 0.000 1.005 16 L CA -0.182 54.651 54.840 -0.011 0.000 0.818 16 L CB 1.526 43.653 42.059 0.113 0.000 1.259 16 L HN 0.445 nan 8.230 nan 0.000 0.418 17 D N 4.315 124.721 120.400 0.009 0.000 2.365 17 D HA 0.157 4.797 4.640 0.000 0.000 0.237 17 D C 1.027 177.424 176.300 0.163 0.000 1.190 17 D CA 0.067 54.133 54.000 0.111 0.000 0.867 17 D CB 0.727 41.640 40.800 0.187 0.000 1.050 17 D HN 0.647 nan 8.370 nan 0.000 0.491 18 L N 2.689 124.019 121.223 0.178 0.000 2.265 18 L HA -0.140 4.200 4.340 0.000 0.000 0.215 18 L C 2.397 179.349 176.870 0.137 0.000 1.117 18 L CA 1.360 56.285 54.840 0.141 0.000 0.782 18 L CB -0.646 41.491 42.059 0.130 0.000 0.914 18 L HN 0.500 nan 8.230 nan 0.000 0.441 19 T N -3.105 111.556 114.554 0.177 0.000 2.915 19 T HA -0.167 4.183 4.350 0.000 0.000 0.269 19 T C 1.505 176.279 174.700 0.123 0.000 1.071 19 T CA 1.043 63.226 62.100 0.138 0.000 1.132 19 T CB -0.580 68.380 68.868 0.152 0.000 0.878 19 T HN 0.618 nan 8.240 nan 0.000 0.479 20 C N -0.843 118.539 119.300 0.136 0.000 3.657 20 C HA 0.814 5.274 4.460 0.000 0.000 0.291 20 C C 1.881 176.926 174.990 0.091 0.000 1.572 20 C CA -0.553 58.528 59.018 0.106 0.000 1.818 20 C CB -0.579 27.227 27.740 0.110 0.000 2.903 20 C HN 0.819 nan 8.230 nan 0.000 0.632 21 G N 1.875 110.733 108.800 0.095 0.000 2.203 21 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 21 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 21 G C -0.191 174.757 174.900 0.080 0.000 1.012 21 G CA 0.917 46.066 45.100 0.082 0.000 0.749 21 G HN 0.767 nan 8.290 nan 0.000 0.512 22 K N -0.382 120.070 120.400 0.086 0.000 2.352 22 K HA 0.574 4.894 4.320 0.000 0.000 0.240 22 K C -2.871 173.765 176.600 0.060 0.000 1.017 22 K CA -2.441 53.891 56.287 0.075 0.000 0.851 22 K CB 1.931 34.476 32.500 0.075 0.000 1.261 22 K HN -0.100 nan 8.250 nan 0.000 0.451 23 P HA 0.028 nan 4.420 nan 0.000 0.271 23 P C -1.251 176.013 177.300 -0.061 0.000 1.216 23 P CA -0.162 62.905 63.100 -0.056 0.000 0.776 23 P CB 0.689 32.341 31.700 -0.080 0.000 0.881 24 A N 3.183 125.894 122.820 -0.181 0.000 2.395 24 A HA 0.504 4.824 4.320 0.000 0.000 0.286 24 A C 0.487 177.984 177.584 -0.144 0.000 1.193 24 A CA -0.126 51.735 52.037 -0.294 0.000 0.852 24 A CB -0.645 17.886 19.000 -0.782 0.000 1.118 24 A HN 0.561 nan 8.150 nan 0.000 0.524 25 A N 3.451 126.331 122.820 0.100 0.000 2.316 25 A HA 0.524 4.845 4.320 0.000 0.000 0.284 25 A C 0.761 178.443 177.584 0.163 0.000 1.115 25 A CA -0.172 51.924 52.037 0.098 0.000 0.812 25 A CB -0.350 18.707 19.000 0.095 0.000 1.064 25 A HN 2.181 nan 8.150 nan 0.000 0.489 26 N N -0.693 118.077 118.700 0.117 0.000 2.698 26 N HA -0.121 4.620 4.740 0.000 0.000 0.258 26 N C -0.802 174.848 175.510 0.234 0.000 0.978 26 N CA 0.817 53.977 53.050 0.183 0.000 0.777 26 N CB -1.953 36.613 38.487 0.131 0.000 0.907 26 N HN 0.378 nan 8.380 nan 0.000 0.543 27 V N -0.205 119.779 119.914 0.116 0.000 2.432 27 V HA 0.194 4.314 4.120 0.000 0.000 0.275 27 V C 0.954 177.032 176.094 -0.027 0.000 1.043 27 V CA -0.690 61.633 62.300 0.040 0.000 0.925 27 V CB 1.400 33.131 31.823 -0.153 0.000 0.985 27 V HN 0.467 nan 8.190 nan 0.000 0.466 28 K N 5.256 125.583 120.400 -0.122 0.000 2.322 28 K HA 0.495 4.815 4.320 0.000 0.000 0.283 28 K C -0.933 175.511 176.600 -0.261 0.000 1.042 28 K CA -0.212 55.779 56.287 -0.494 0.000 0.958 28 K CB 0.467 32.552 32.500 -0.692 0.000 0.984 28 K HN 0.631 nan 8.250 nan 0.000 0.473 29 I N 3.446 123.810 120.570 -0.345 0.000 2.447 29 I HA 0.294 4.465 4.170 0.000 0.000 0.287 29 I C 0.186 176.149 176.117 -0.257 0.000 1.023 29 I CA -1.003 60.124 61.300 -0.288 0.000 1.083 29 I CB 2.084 39.899 38.000 -0.308 0.000 1.245 29 I HN 0.723 nan 8.210 nan 0.000 0.434 30 G N 6.173 114.855 108.800 -0.197 0.000 2.343 30 G HA2 0.633 4.593 3.960 0.000 0.000 0.319 30 G HA3 0.633 4.593 3.960 0.000 0.000 0.319 30 G C -1.360 173.449 174.900 -0.151 0.000 1.126 30 G CA -0.330 44.691 45.100 -0.132 0.000 0.889 30 G HN 0.401 nan 8.290 nan 0.000 0.457 31 L N 1.553 122.719 121.223 -0.095 0.000 2.341 31 L HA 0.999 5.339 4.340 0.000 0.000 0.267 31 L C -0.741 176.125 176.870 -0.008 0.000 1.009 31 L CA -0.810 54.001 54.840 -0.048 0.000 0.819 31 L CB 2.145 44.190 42.059 -0.024 0.000 1.323 31 L HN 0.780 nan 8.230 nan 0.000 0.425 32 K N 1.569 121.986 120.400 0.027 0.000 2.660 32 K HA 0.481 4.802 4.320 0.000 0.000 0.285 32 K C -1.555 175.024 176.600 -0.035 0.000 0.997 32 K CA -0.788 55.504 56.287 0.008 0.000 0.861 32 K CB 0.617 33.094 32.500 -0.039 0.000 1.469 32 K HN 0.504 nan 8.250 nan 0.000 0.395 33 R N 0.732 121.145 120.500 -0.146 0.000 2.641 33 R HA 0.275 4.615 4.340 0.000 0.000 0.269 33 R C -0.123 176.021 176.300 -0.261 0.000 1.074 33 R CA -0.998 54.873 56.100 -0.382 0.000 1.133 33 R CB 0.176 30.236 30.300 -0.399 0.000 1.029 33 R HN 0.608 nan 8.270 nan 0.000 0.488 34 L N 1.945 122.991 121.223 -0.296 0.000 2.601 34 L HA -0.021 4.319 4.340 0.000 0.000 0.277 34 L C 1.269 178.053 176.870 -0.144 0.000 1.219 34 L CA 2.150 56.874 54.840 -0.193 0.000 0.915 34 L CB 0.247 42.195 42.059 -0.185 0.000 1.160 34 L HN 0.963 nan 8.230 nan 0.000 0.494 35 G N 2.531 111.268 108.800 -0.106 0.000 2.396 35 G HA2 -0.289 3.672 3.960 0.000 0.000 0.242 35 G HA3 -0.289 3.672 3.960 0.000 0.000 0.242 35 G C 0.559 175.414 174.900 -0.075 0.000 1.069 35 G CA 0.384 45.434 45.100 -0.082 0.000 0.633 35 G HN 0.647 nan 8.290 nan 0.000 0.517 36 E N 1.072 121.219 120.200 -0.089 0.000 2.421 36 E HA 0.498 4.849 4.350 0.000 0.000 0.253 36 E C 1.015 177.580 176.600 -0.059 0.000 1.277 36 E CA 0.192 56.548 56.400 -0.073 0.000 0.968 36 E CB 0.458 30.107 29.700 -0.086 0.000 1.040 36 E HN 0.572 nan 8.360 nan 0.000 0.512 37 S N 0.129 115.802 115.700 -0.046 0.000 2.652 37 S HA 0.281 4.751 4.470 0.000 0.000 0.270 37 S C 0.342 174.922 174.600 -0.034 0.000 1.243 37 S CA -0.849 57.329 58.200 -0.036 0.000 0.999 37 S CB 0.643 63.827 63.200 -0.027 0.000 0.973 37 S HN 0.304 nan 8.310 nan 0.000 0.544 41 E N 1.827 121.990 120.200 -0.061 0.000 2.317 41 E HA 0.308 4.659 4.350 0.000 0.000 0.270 41 E C -1.256 175.268 176.600 -0.128 0.000 0.899 41 E CA -0.629 55.694 56.400 -0.128 0.000 0.814 41 E CB 2.175 31.810 29.700 -0.108 0.000 1.296 41 E HN 0.408 nan 8.360 nan 0.000 0.404 42 V N -0.153 119.631 119.914 -0.216 0.000 3.126 42 V HA 0.685 4.805 4.120 0.000 0.000 0.314 42 V C -1.339 174.566 176.094 -0.316 0.000 1.138 42 V CA -0.752 61.477 62.300 -0.118 0.000 1.034 42 V CB 1.563 33.364 31.823 -0.036 0.000 1.075 42 V HN 0.468 nan 8.190 nan 0.000 0.442 43 Y N 0.008 120.288 120.300 -0.033 0.000 2.446 43 Y HA 0.686 5.236 4.550 0.000 0.000 0.345 43 Y C 0.864 176.751 175.900 -0.022 0.000 0.984 43 Y CA -0.410 57.673 58.100 -0.028 0.000 1.058 43 Y CB 2.004 40.447 38.460 -0.028 0.000 1.220 43 Y HN 0.961 nan 8.280 nan 0.000 0.455 44 T N -0.500 114.114 114.554 0.100 0.000 2.918 44 T HA 0.300 4.651 4.350 0.000 0.000 0.302 44 T C 0.169 174.900 174.700 0.050 0.000 1.045 44 T CA -0.856 61.266 62.100 0.038 0.000 1.114 44 T CB 0.494 69.342 68.868 -0.033 0.000 0.965 44 T HN 0.692 nan 8.240 nan 0.000 0.540 45 N N 1.694 120.406 118.700 0.020 0.000 2.431 45 N HA 0.221 4.962 4.740 0.000 0.000 0.289 45 N C 0.797 176.309 175.510 0.003 0.000 1.277 45 N CA -0.994 52.067 53.050 0.017 0.000 0.972 45 N CB -0.075 38.419 38.487 0.012 0.000 1.143 45 N HN 0.491 nan 8.380 nan 0.000 0.578 46 N N -1.149 117.556 118.700 0.007 0.000 2.443 46 N HA -0.143 4.597 4.740 0.000 0.000 0.184 46 N C -0.167 175.341 175.510 -0.003 0.000 1.037 46 N CA 0.930 53.985 53.050 0.009 0.000 0.896 46 N CB -0.306 38.189 38.487 0.013 0.000 0.959 46 N HN 0.664 nan 8.380 nan 0.000 0.442 47 D N -0.740 119.652 120.400 -0.014 0.000 2.358 47 D HA 0.174 4.814 4.640 0.000 0.000 0.224 47 D C 0.925 177.154 176.300 -0.119 0.000 1.123 47 D CA 0.136 54.125 54.000 -0.018 0.000 0.833 47 D CB -0.249 40.564 40.800 0.020 0.000 0.946 47 D HN 0.230 nan 8.370 nan 0.000 0.505 48 G N 0.892 109.596 108.800 -0.160 0.000 2.166 48 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 48 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 48 G C 0.521 175.234 174.900 -0.312 0.000 0.986 48 G CA 0.580 45.492 45.100 -0.314 0.000 0.683 48 G HN 0.424 nan 8.290 nan 0.000 0.527 49 R N -1.715 118.705 120.500 -0.132 0.000 3.006 49 R HA 0.767 5.107 4.340 0.000 0.000 0.235 49 R C -0.711 175.591 176.300 0.004 0.000 1.362 49 R CA -0.864 55.220 56.100 -0.026 0.000 1.067 49 R CB 1.663 31.991 30.300 0.047 0.000 1.396 49 R HN 0.106 nan 8.270 nan 0.000 0.504 50 V N 1.524 121.455 119.914 0.029 0.000 2.444 50 V HA 0.070 4.190 4.120 0.000 0.000 0.294 50 V C 0.231 176.339 176.094 0.025 0.000 1.022 50 V CA -0.485 61.833 62.300 0.029 0.000 0.850 50 V CB 1.528 33.368 31.823 0.029 0.000 0.992 50 V HN 0.733 nan 8.190 nan 0.000 0.426 51 D N 2.545 122.958 120.400 0.022 0.000 2.137 51 D HA -0.125 4.515 4.640 0.000 0.000 0.189 51 D C 0.885 177.193 176.300 0.013 0.000 0.998 51 D CA 1.619 55.628 54.000 0.015 0.000 0.839 51 D CB 0.205 41.014 40.800 0.014 0.000 0.962 51 D HN 0.362 nan 8.370 nan 0.000 0.446 52 V N 2.972 122.896 119.914 0.017 0.000 2.488 52 V HA 0.120 4.240 4.120 0.000 0.000 0.277 52 V C -1.999 174.105 176.094 0.017 0.000 1.046 52 V CA -1.320 60.989 62.300 0.016 0.000 0.986 52 V CB 0.966 32.800 31.823 0.018 0.000 0.989 52 V HN 0.003 nan 8.190 nan 0.000 0.475 53 P HA 0.057 nan 4.420 nan 0.000 0.264 53 P C 0.990 178.301 177.300 0.018 0.000 1.183 53 P CA 0.190 63.303 63.100 0.023 0.000 0.763 53 P CB 0.496 32.215 31.700 0.031 0.000 0.807 54 L N 1.992 123.223 121.223 0.013 0.000 2.042 54 L HA -0.100 4.240 4.340 0.000 0.000 0.210 54 L C 0.940 177.806 176.870 -0.007 0.000 1.076 54 L CA 1.508 56.346 54.840 -0.003 0.000 0.749 54 L CB -0.361 41.690 42.059 -0.013 0.000 0.893 54 L HN 0.355 nan 8.230 nan 0.000 0.432 55 L N -1.345 119.873 121.223 -0.009 0.000 2.422 55 L HA 0.751 5.092 4.340 0.000 0.000 0.264 55 L C -0.974 175.907 176.870 0.019 0.000 0.984 55 L CA -0.546 54.287 54.840 -0.011 0.000 0.819 55 L CB 2.208 44.218 42.059 -0.082 0.000 1.330 55 L HN -0.102 nan 8.230 nan 0.000 0.410 56 A N 1.467 124.305 122.820 0.030 0.000 2.566 56 A HA 0.786 5.106 4.320 0.000 0.000 0.297 56 A C 0.018 177.627 177.584 0.041 0.000 1.059 56 A CA 0.173 52.237 52.037 0.045 0.000 0.691 56 A CB 1.390 20.419 19.000 0.048 0.000 1.282 56 A HN 1.162 nan 8.150 nan 0.000 0.401 57 G N 1.217 110.043 108.800 0.043 0.000 2.591 57 G HA2 -0.303 3.657 3.960 0.000 0.000 0.298 57 G HA3 -0.303 3.657 3.960 0.000 0.000 0.298 57 G C 0.722 175.642 174.900 0.034 0.000 1.195 57 G CA 0.917 46.038 45.100 0.034 0.000 0.989 57 G HN 1.030 nan 8.290 nan 0.000 0.551 58 E N 0.789 121.008 120.200 0.031 0.000 2.478 58 E HA 0.020 4.370 4.350 0.000 0.000 0.198 58 E C 2.190 178.815 176.600 0.040 0.000 1.046 58 E CA 0.821 57.240 56.400 0.032 0.000 0.870 58 E CB 0.062 29.777 29.700 0.025 0.000 0.818 58 E HN 0.619 nan 8.360 nan 0.000 0.527 59 E N 0.386 120.612 120.200 0.043 0.000 2.158 59 E HA -0.026 4.324 4.350 0.000 0.000 0.191 59 E C 0.895 177.545 176.600 0.082 0.000 0.982 59 E CA 0.035 56.468 56.400 0.055 0.000 0.823 59 E CB 0.375 30.101 29.700 0.044 0.000 0.766 59 E HN 0.124 nan 8.360 nan 0.000 0.468 63 G N 2.927 111.762 108.800 0.058 0.000 2.359 63 G HA2 0.295 4.255 3.960 0.000 0.000 0.293 63 G HA3 0.295 4.255 3.960 0.000 0.000 0.293 63 G C -2.126 172.718 174.900 -0.093 0.000 1.300 63 G CA -0.771 44.288 45.100 -0.068 0.000 0.888 63 G HN 0.708 nan 8.290 nan 0.000 0.541 64 E N -0.359 119.688 120.200 -0.256 0.000 2.216 64 E HA 0.614 4.964 4.350 0.000 0.000 0.279 64 E C -1.171 175.114 176.600 -0.525 0.000 0.997 64 E CA -0.334 55.906 56.400 -0.266 0.000 0.817 64 E CB 1.698 31.282 29.700 -0.194 0.000 1.096 64 E HN 0.404 nan 8.360 nan 0.000 0.393 65 Y N 0.109 120.062 120.300 -0.579 0.000 2.665 65 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 65 Y C 0.031 175.512 175.900 -0.698 0.000 1.085 65 Y CA -0.799 56.917 58.100 -0.641 0.000 1.096 65 Y CB 1.468 39.460 38.460 -0.781 0.000 1.301 65 Y HN 0.219 nan 8.280 nan 0.000 0.493 69 F N 1.963 121.822 119.950 -0.152 0.000 2.411 69 F HA 0.231 4.759 4.527 0.000 0.000 0.350 69 F C 1.153 176.861 175.800 -0.153 0.000 1.114 69 F CA -0.412 57.511 58.000 -0.129 0.000 1.135 69 F CB 0.747 39.633 39.000 -0.191 0.000 1.120 69 F HN 0.401 nan 8.300 nan 0.000 0.495 70 H N 3.937 123.015 119.070 0.013 0.000 2.855 70 H HA 0.236 4.792 4.556 0.000 0.000 0.238 70 H C 0.906 176.252 175.328 0.030 0.000 1.847 70 H CA 0.013 56.064 56.048 0.006 0.000 1.368 70 H CB 0.504 30.250 29.762 -0.025 0.000 1.758 70 H HN 0.888 nan 8.280 nan 0.000 0.546 71 A N 2.167 125.041 122.820 0.091 0.000 1.898 71 A HA -0.092 4.228 4.320 0.000 0.000 0.216 71 A C 2.596 180.295 177.584 0.192 0.000 1.181 71 A CA 1.306 53.388 52.037 0.074 0.000 0.620 71 A CB -0.699 18.385 19.000 0.139 0.000 0.819 71 A HN 0.656 nan 8.150 nan 0.000 0.442 72 G N 0.084 108.992 108.800 0.179 0.000 2.476 72 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 72 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 72 G C 1.136 176.139 174.900 0.171 0.000 1.164 72 G CA 1.363 46.573 45.100 0.184 0.000 0.768 72 G HN 0.471 nan 8.290 nan 0.000 0.560 73 D N -0.823 119.671 120.400 0.156 0.000 2.117 73 D HA -0.084 4.556 4.640 0.000 0.000 0.198 73 D C 1.930 178.284 176.300 0.089 0.000 0.982 73 D CA 0.722 54.795 54.000 0.122 0.000 0.828 73 D CB -0.408 40.470 40.800 0.129 0.000 0.967 73 D HN 0.405 nan 8.370 nan 0.000 0.464 74 Y N 0.724 120.995 120.300 -0.049 0.000 2.070 74 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 74 Y C 2.008 177.814 175.900 -0.157 0.000 1.148 74 Y CA 1.608 59.605 58.100 -0.171 0.000 1.125 74 Y CB -0.547 37.693 38.460 -0.367 0.000 0.975 74 Y HN -0.170 nan 8.280 nan 0.000 0.492 75 F N 0.080 120.059 119.950 0.047 0.000 2.293 75 F HA -0.075 4.452 4.527 0.000 0.000 0.300 75 F C 2.539 178.284 175.800 -0.091 0.000 1.086 75 F CA 0.943 58.904 58.000 -0.064 0.000 1.375 75 F CB -1.241 37.779 39.000 0.033 0.000 1.045 75 F HN 0.197 nan 8.300 nan 0.000 0.516 76 A N -0.092 122.798 122.820 0.116 0.000 1.898 76 A HA -0.172 4.148 4.320 0.000 0.000 0.216 76 A C 2.356 179.939 177.584 -0.001 0.000 1.181 76 A CA 1.830 53.905 52.037 0.062 0.000 0.620 76 A CB -1.157 17.881 19.000 0.064 0.000 0.819 76 A HN 0.376 nan 8.150 nan 0.000 0.442 77 S N -1.119 114.545 115.700 -0.060 0.000 2.474 77 S HA -0.044 4.426 4.470 0.000 0.000 0.235 77 S C 1.454 175.983 174.600 -0.118 0.000 0.997 77 S CA 1.536 59.681 58.200 -0.092 0.000 0.949 77 S CB -0.094 63.031 63.200 -0.124 0.000 0.766 77 S HN 0.362 nan 8.310 nan 0.000 0.517 78 K N 1.335 121.652 120.400 -0.138 0.000 2.358 78 K HA 0.326 4.646 4.320 0.000 0.000 0.197 78 K C 0.014 176.607 176.600 -0.011 0.000 1.025 78 K CA -0.266 55.960 56.287 -0.101 0.000 1.104 78 K CB 0.009 32.418 32.500 -0.152 0.000 0.855 78 K HN 0.414 nan 8.250 nan 0.000 0.531 82 A N 0.603 123.452 122.820 0.049 0.000 2.798 82 A HA 0.143 4.463 4.320 0.000 0.000 0.282 82 A C 0.396 178.045 177.584 0.108 0.000 1.464 82 A CA 1.726 53.822 52.037 0.098 0.000 0.844 82 A CB -1.801 17.310 19.000 0.184 0.000 1.006 82 A HN 1.371 nan 8.150 nan 0.000 0.577 83 A N -1.604 121.269 122.820 0.087 0.000 2.580 83 A HA 0.544 4.864 4.320 0.000 0.000 0.301 83 A C 0.260 177.888 177.584 0.074 0.000 1.054 83 A CA 0.240 52.329 52.037 0.087 0.000 0.751 83 A CB 0.196 19.267 19.000 0.120 0.000 1.275 83 A HN 0.263 nan 8.150 nan 0.000 0.403 84 D N 0.614 121.051 120.400 0.062 0.000 2.178 84 D HA -0.110 4.530 4.640 0.000 0.000 0.201 84 D C 0.805 177.141 176.300 0.060 0.000 0.980 84 D CA 1.762 55.795 54.000 0.054 0.000 0.842 84 D CB 0.377 41.204 40.800 0.045 0.000 0.948 84 D HN 0.653 nan 8.370 nan 0.000 0.472 85 Q N 1.176 121.017 119.800 0.070 0.000 2.571 85 Q HA 0.285 4.625 4.340 0.000 0.000 0.243 85 Q C -2.638 173.422 176.000 0.100 0.000 1.055 85 Q CA -1.823 54.024 55.803 0.073 0.000 0.815 85 Q CB 1.322 30.100 28.738 0.065 0.000 1.151 85 Q HN -0.158 nan 8.270 nan 0.000 0.519 86 P HA -0.062 nan 4.420 nan 0.000 0.265 86 P C -0.154 177.247 177.300 0.167 0.000 1.187 86 P CA -0.072 63.107 63.100 0.132 0.000 0.766 86 P CB 0.398 32.161 31.700 0.105 0.000 0.820 87 F N 2.972 122.971 119.950 0.081 0.000 2.171 87 F HA 0.012 4.539 4.527 0.000 0.000 0.300 87 F C 0.363 176.219 175.800 0.093 0.000 1.090 87 F CA 1.189 59.250 58.000 0.102 0.000 1.293 87 F CB 0.050 39.148 39.000 0.164 0.000 1.013 87 F HN 0.107 nan 8.300 nan 0.000 0.486 88 L N 0.981 122.228 121.223 0.040 0.000 2.313 88 L HA 0.308 4.648 4.340 0.000 0.000 0.283 88 L C 0.800 177.692 176.870 0.036 0.000 1.013 88 L CA 0.185 55.008 54.840 -0.028 0.000 0.816 88 L CB 1.383 43.536 42.059 0.156 0.000 1.236 88 L HN 0.312 nan 8.230 nan 0.000 0.419 89 T N 1.323 115.868 114.554 -0.014 0.000 3.478 89 T HA 0.409 4.759 4.350 0.000 0.000 0.223 89 T C 0.492 175.171 174.700 -0.034 0.000 0.958 89 T CA -0.132 61.970 62.100 0.003 0.000 1.324 89 T CB 0.235 69.091 68.868 -0.020 0.000 1.262 89 T HN 0.107 nan 8.240 nan 0.000 0.379 90 I N 3.190 123.701 120.570 -0.098 0.000 2.330 90 I HA 0.479 4.649 4.170 0.000 0.000 0.289 90 I C -0.656 175.394 176.117 -0.112 0.000 1.001 90 I CA -1.109 60.080 61.300 -0.186 0.000 1.193 90 I CB 1.471 39.313 38.000 -0.263 0.000 1.345 90 I HN 0.178 nan 8.210 nan 0.000 0.461 91 V N 6.384 126.246 119.914 -0.086 0.000 2.368 91 V HA 0.233 4.354 4.120 0.000 0.000 0.266 91 V C 0.622 176.697 176.094 -0.032 0.000 1.045 91 V CA -0.375 61.859 62.300 -0.110 0.000 0.899 91 V CB 1.287 32.927 31.823 -0.305 0.000 1.006 91 V HN 0.869 nan 8.190 nan 0.000 0.470 92 T N 2.831 117.374 114.554 -0.018 0.000 2.767 92 T HA 0.701 5.052 4.350 0.000 0.000 0.284 92 T C -0.681 174.074 174.700 0.092 0.000 0.973 92 T CA -0.671 61.439 62.100 0.017 0.000 0.996 92 T CB 1.447 70.312 68.868 -0.004 0.000 0.927 92 T HN 0.233 nan 8.240 nan 0.000 0.456 93 V N 4.254 124.257 119.914 0.148 0.000 2.376 93 V HA 0.517 4.637 4.120 0.000 0.000 0.287 93 V C 0.254 176.520 176.094 0.287 0.000 1.015 93 V CA -0.981 61.465 62.300 0.244 0.000 0.834 93 V CB 1.240 33.254 31.823 0.319 0.000 1.001 93 V HN 0.972 nan 8.190 nan 0.000 0.428 94 R N 5.156 125.781 120.500 0.208 0.000 2.265 94 R HA 0.716 5.056 4.340 0.000 0.000 0.319 94 R C -1.190 175.235 176.300 0.208 0.000 1.006 94 R CA -0.271 55.885 56.100 0.093 0.000 0.880 94 R CB 0.932 31.247 30.300 0.024 0.000 1.077 94 R HN 0.646 nan 8.270 nan 0.000 0.454 95 F N 0.219 120.205 119.950 0.059 0.000 2.692 95 F HA 0.428 4.955 4.527 0.000 0.000 0.320 95 F C -1.339 174.497 175.800 0.059 0.000 1.123 95 F CA -1.244 56.786 58.000 0.051 0.000 0.961 95 F CB 1.468 40.486 39.000 0.030 0.000 1.383 95 F HN 0.413 nan 8.300 nan 0.000 0.483 96 Q N 1.766 121.692 119.800 0.210 0.000 2.310 96 Q HA 0.563 4.903 4.340 0.000 0.000 0.270 96 Q C -2.059 174.017 176.000 0.127 0.000 1.025 96 Q CA -0.633 55.234 55.803 0.107 0.000 0.772 96 Q CB 1.844 30.621 28.738 0.066 0.000 1.253 96 Q HN 0.876 nan 8.270 nan 0.000 0.450 97 L N 3.849 125.114 121.223 0.071 0.000 2.261 97 L HA 0.431 4.772 4.340 0.000 0.000 0.289 97 L C 0.745 177.648 176.870 0.055 0.000 1.059 97 L CA -0.289 54.469 54.840 -0.136 0.000 0.816 97 L CB 1.039 42.895 42.059 -0.338 0.000 1.191 97 L HN 0.878 nan 8.230 nan 0.000 0.431 98 A N 2.655 125.571 122.820 0.159 0.000 1.844 98 A HA -0.055 4.265 4.320 0.000 0.000 0.212 98 A C 0.854 178.539 177.584 0.168 0.000 1.221 98 A CA 0.548 52.678 52.037 0.155 0.000 0.607 98 A CB -0.062 19.030 19.000 0.153 0.000 0.878 98 A HN 0.677 nan 8.150 nan 0.000 0.451 99 D N -0.140 120.409 120.400 0.247 0.000 2.325 99 D HA 0.296 4.936 4.640 0.000 0.000 0.251 99 D C -2.021 174.405 176.300 0.209 0.000 1.196 99 D CA -1.896 52.209 54.000 0.177 0.000 0.866 99 D CB 1.313 42.180 40.800 0.112 0.000 1.101 99 D HN -0.003 nan 8.370 nan 0.000 0.476 100 P HA 0.022 nan 4.420 nan 0.000 0.229 100 P C 0.111 177.450 177.300 0.066 0.000 1.160 100 P CA 0.596 63.758 63.100 0.103 0.000 0.777 100 P CB 0.449 32.189 31.700 0.068 0.000 0.814 101 D N -1.304 119.111 120.400 0.025 0.000 2.369 101 D HA 0.190 4.830 4.640 0.000 0.000 0.211 101 D C 0.839 177.029 176.300 -0.183 0.000 1.077 101 D CA 0.046 54.009 54.000 -0.061 0.000 0.842 101 D CB 0.221 40.991 40.800 -0.049 0.000 0.947 101 D HN 0.076 nan 8.370 nan 0.000 0.509 102 A N 0.562 123.311 122.820 -0.118 0.000 2.257 102 A HA 0.358 4.678 4.320 0.000 0.000 0.289 102 A C -0.137 177.214 177.584 -0.388 0.000 1.095 102 A CA -0.319 51.535 52.037 -0.306 0.000 0.836 102 A CB 0.521 19.283 19.000 -0.397 0.000 1.111 102 A HN 0.104 nan 8.150 nan 0.000 0.497 103 H N 0.001 118.932 119.070 -0.232 0.000 2.504 103 H HA 0.427 4.984 4.556 0.000 0.000 0.322 103 H C -1.599 173.595 175.328 -0.223 0.000 1.055 103 H CA 0.212 56.195 56.048 -0.108 0.000 1.231 103 H CB 0.780 30.497 29.762 -0.076 0.000 1.417 103 H HN 0.556 nan 8.280 nan 0.000 0.472 104 Y N 1.375 121.740 120.300 0.108 0.000 2.364 104 Y HA 0.224 4.774 4.550 0.000 0.000 0.340 104 Y C 0.431 176.381 175.900 0.083 0.000 0.975 104 Y CA -0.590 57.546 58.100 0.060 0.000 1.089 104 Y CB 1.447 39.904 38.460 -0.005 0.000 1.192 104 Y HN 0.601 nan 8.280 nan 0.000 0.454 105 H N 4.583 123.697 119.070 0.073 0.000 2.646 105 H HA 0.537 5.093 4.556 0.000 0.000 0.328 105 H C -1.279 174.000 175.328 -0.081 0.000 0.998 105 H CA -0.740 55.304 56.048 -0.005 0.000 1.225 105 H CB 0.831 30.584 29.762 -0.015 0.000 1.457 105 H HN 0.704 nan 8.280 nan 0.000 0.505 106 I N 8.209 128.647 120.570 -0.220 0.000 2.442 106 I HA 0.222 4.392 4.170 0.000 0.000 0.279 106 I C -2.451 173.371 176.117 -0.493 0.000 1.081 106 I CA -1.954 59.113 61.300 -0.388 0.000 1.197 106 I CB 1.106 38.871 38.000 -0.392 0.000 1.394 106 I HN 0.389 nan 8.210 nan 0.000 0.488 107 P HA 0.168 nan 4.420 nan 0.000 0.271 107 P C -0.796 176.183 177.300 -0.536 0.000 1.216 107 P CA -0.146 62.573 63.100 -0.635 0.000 0.776 107 P CB 0.963 32.225 31.700 -0.730 0.000 0.881 108 L N 3.842 124.859 121.223 -0.343 0.000 2.381 108 L HA 0.446 4.786 4.340 0.000 0.000 0.274 108 L C -1.231 175.533 176.870 -0.178 0.000 0.988 108 L CA -0.794 53.837 54.840 -0.348 0.000 0.824 108 L CB 1.065 42.716 42.059 -0.680 0.000 1.263 108 L HN 0.214 nan 8.230 nan 0.000 0.410 109 L N 6.104 127.295 121.223 -0.052 0.000 2.283 109 L HA 0.378 4.718 4.340 0.000 0.000 0.281 109 L C -0.624 176.282 176.870 0.059 0.000 1.033 109 L CA -0.576 54.285 54.840 0.034 0.000 0.848 109 L CB 1.565 43.687 42.059 0.104 0.000 1.226 109 L HN 0.442 nan 8.230 nan 0.000 0.429 110 L N 3.141 124.378 121.223 0.025 0.000 2.309 110 L HA 0.655 4.995 4.340 0.000 0.000 0.282 110 L C 0.001 177.039 176.870 0.280 0.000 1.036 110 L CA 0.414 55.320 54.840 0.109 0.000 0.806 110 L CB 1.873 43.897 42.059 -0.058 0.000 1.220 110 L HN 0.594 nan 8.230 nan 0.000 0.429 111 S N 3.971 119.851 115.700 0.299 0.000 2.627 111 S HA 0.686 5.156 4.470 0.000 0.000 0.283 111 S C -2.456 172.062 174.600 -0.137 0.000 1.127 111 S CA -1.170 57.098 58.200 0.114 0.000 0.863 111 S CB 1.936 65.187 63.200 0.085 0.000 1.121 111 S HN 0.503 nan 8.310 nan 0.000 0.479 112 P HA 0.202 nan 4.420 nan 0.000 0.237 112 P C -0.100 176.787 177.300 -0.688 0.000 1.178 112 P CA 0.673 63.165 63.100 -1.013 0.000 0.766 112 P CB -0.045 30.690 31.700 -1.608 0.000 0.876 113 F N -1.903 118.062 119.950 0.025 0.000 2.706 113 F HA 0.529 5.056 4.527 0.000 0.000 0.313 113 F C 1.297 177.145 175.800 0.079 0.000 1.096 113 F CA -0.138 57.861 58.000 -0.003 0.000 1.219 113 F CB 0.374 39.272 39.000 -0.170 0.000 1.051 113 F HN -0.191 nan 8.300 nan 0.000 0.568 114 G N -0.469 108.503 108.800 0.288 0.000 2.349 114 G HA2 0.475 4.435 3.960 0.000 0.000 0.294 114 G HA3 0.475 4.435 3.960 0.000 0.000 0.294 114 G C -2.201 172.844 174.900 0.242 0.000 1.380 114 G CA -0.536 44.680 45.100 0.192 0.000 0.811 114 G HN 0.059 nan 8.290 nan 0.000 0.519 115 Y N -2.547 117.820 120.300 0.112 0.000 2.750 115 Y HA 0.840 5.390 4.550 0.000 0.000 0.335 115 Y C -1.050 174.886 175.900 0.059 0.000 1.252 115 Y CA -1.269 56.870 58.100 0.064 0.000 1.064 115 Y CB 1.553 40.029 38.460 0.026 0.000 1.321 115 Y HN 0.750 nan 8.280 nan 0.000 0.451 116 Q N 1.923 121.902 119.800 0.298 0.000 2.305 116 Q HA 0.744 5.084 4.340 0.000 0.000 0.271 116 Q C -2.023 174.114 176.000 0.229 0.000 1.046 116 Q CA -1.029 54.917 55.803 0.239 0.000 0.798 116 Q CB 2.972 31.829 28.738 0.199 0.000 1.286 116 Q HN 1.039 nan 8.270 nan 0.000 0.435 117 V N 0.738 120.792 119.914 0.234 0.000 2.971 117 V HA 0.894 5.014 4.120 0.000 0.000 0.309 117 V C -1.451 174.712 176.094 0.115 0.000 1.130 117 V CA -0.639 61.670 62.300 0.016 0.000 0.964 117 V CB 1.421 33.250 31.823 0.010 0.000 1.029 117 V HN 0.874 nan 8.190 nan 0.000 0.427 118 Y N -0.102 120.180 120.300 -0.031 0.000 2.774 118 Y HA 0.667 5.217 4.550 0.000 0.000 0.346 118 Y C -0.767 175.102 175.900 -0.052 0.000 1.222 118 Y CA -1.385 56.702 58.100 -0.021 0.000 1.088 118 Y CB 1.370 39.823 38.460 -0.011 0.000 1.354 118 Y HN 0.871 nan 8.280 nan 0.000 0.455 119 R N 1.623 122.211 120.500 0.147 0.000 2.248 119 R HA 0.555 4.896 4.340 0.000 0.000 0.328 119 R C 0.270 176.691 176.300 0.201 0.000 1.067 119 R CA 0.108 56.259 56.100 0.084 0.000 0.924 119 R CB 0.342 30.723 30.300 0.135 0.000 1.013 119 R HN 1.047 nan 8.270 nan 0.000 0.454 120 G N 1.945 110.791 108.800 0.076 0.000 2.562 120 G HA2 0.166 4.126 3.960 0.000 0.000 0.275 120 G HA3 0.166 4.126 3.960 0.000 0.000 0.275 120 G C -0.282 174.702 174.900 0.142 0.000 1.196 120 G CA -0.545 44.661 45.100 0.178 0.000 0.908 120 G HN 0.744 nan 8.290 nan 0.000 0.524 121 S N 0.000 115.777 115.700 0.128 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.245 58.200 0.076 0.000 1.107 121 S CB 0.000 63.230 63.200 0.051 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517