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 3foo_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N 0.582 120.984 120.400 0.003 0.000 2.384 2 D HA 0.245 4.885 4.640 -0.000 0.000 0.244 2 D C 1.276 177.587 176.300 0.020 0.000 1.251 2 D CA -0.474 53.531 54.000 0.009 0.000 0.961 2 D CB 0.312 41.119 40.800 0.012 0.000 1.116 2 D HN 0.404 nan 8.370 nan 0.000 0.484 3 L N -0.459 120.787 121.223 0.038 0.000 2.042 3 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 3 L C 2.202 179.118 176.870 0.077 0.000 1.076 3 L CA 1.782 56.665 54.840 0.072 0.000 0.749 3 L CB -0.314 41.817 42.059 0.119 0.000 0.893 3 L HN 0.497 nan 8.230 nan 0.000 0.432 4 E N -0.444 119.791 120.200 0.058 0.000 2.072 4 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 4 E C 1.748 178.374 176.600 0.043 0.000 0.985 4 E CA 1.267 57.698 56.400 0.051 0.000 0.801 4 E CB -0.017 29.703 29.700 0.034 0.000 0.750 4 E HN 0.508 nan 8.360 nan 0.000 0.452 5 D N 0.763 121.182 120.400 0.031 0.000 2.104 5 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 5 D C 1.667 177.984 176.300 0.029 0.000 0.994 5 D CA 0.864 54.879 54.000 0.024 0.000 0.830 5 D CB -0.373 40.436 40.800 0.015 0.000 0.959 5 D HN 0.126 nan 8.370 nan 0.000 0.452 6 N N 0.298 119.016 118.700 0.029 0.000 2.166 6 N HA -0.104 4.635 4.740 -0.000 0.000 0.186 6 N C 1.830 177.378 175.510 0.063 0.000 1.019 6 N CA 0.771 53.838 53.050 0.029 0.000 0.856 6 N CB -0.153 38.335 38.487 0.002 0.000 0.993 6 N HN 0.228 nan 8.380 nan 0.000 0.426 7 M N 0.849 120.502 119.600 0.089 0.000 2.200 7 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 7 M C 2.127 178.478 176.300 0.086 0.000 1.066 7 M CA 0.875 56.246 55.300 0.119 0.000 1.127 7 M CB -0.880 31.805 32.600 0.143 0.000 1.379 7 M HN 0.270 nan 8.290 nan 0.000 0.420 8 E N 0.175 120.411 120.200 0.059 0.000 2.077 8 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 8 E C 1.615 178.240 176.600 0.041 0.000 0.989 8 E CA 1.961 58.388 56.400 0.044 0.000 0.800 8 E CB -0.004 29.715 29.700 0.032 0.000 0.746 8 E HN 0.361 nan 8.360 nan 0.000 0.452 9 T N 1.299 115.876 114.554 0.039 0.000 2.708 9 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 9 T C 1.737 176.461 174.700 0.039 0.000 1.037 9 T CA 1.145 63.264 62.100 0.032 0.000 1.146 9 T CB -0.243 68.640 68.868 0.025 0.000 0.865 9 T HN 0.063 nan 8.240 nan 0.000 0.435 10 L N 1.838 123.093 121.223 0.055 0.000 2.012 10 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 10 L C 2.289 179.194 176.870 0.058 0.000 1.073 10 L CA 1.618 56.496 54.840 0.063 0.000 0.748 10 L CB -1.083 41.035 42.059 0.097 0.000 0.891 10 L HN 0.200 nan 8.230 nan 0.000 0.431 11 N N -0.567 118.172 118.700 0.064 0.000 2.106 11 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 11 N C 1.518 177.052 175.510 0.040 0.000 1.029 11 N CA 1.525 54.610 53.050 0.058 0.000 0.848 11 N CB -0.117 38.407 38.487 0.061 0.000 1.007 11 N HN 0.284 nan 8.380 nan 0.000 0.423 12 D N 0.008 120.428 120.400 0.034 0.000 2.092 12 D HA -0.112 4.527 4.640 -0.000 0.000 0.193 12 D C 1.313 177.626 176.300 0.022 0.000 0.994 12 D CA 1.112 55.127 54.000 0.025 0.000 0.828 12 D CB -0.727 40.086 40.800 0.022 0.000 0.963 12 D HN 0.384 nan 8.370 nan 0.000 0.450 13 N N -0.039 118.675 118.700 0.023 0.000 2.520 13 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 13 N C 1.505 177.026 175.510 0.018 0.000 1.068 13 N CA 0.048 53.110 53.050 0.019 0.000 0.911 13 N CB 0.002 38.500 38.487 0.018 0.000 0.961 13 N HN 0.039 nan 8.380 nan 0.000 0.446 14 L N 0.774 122.010 121.223 0.022 0.000 2.179 14 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 14 L C 1.611 178.490 176.870 0.016 0.000 1.096 14 L CA 1.478 56.329 54.840 0.020 0.000 0.779 14 L CB -0.007 42.066 42.059 0.024 0.000 0.922 14 L HN -0.004 nan 8.230 nan 0.000 0.443 15 K N -1.552 118.859 120.400 0.017 0.000 2.062 15 K HA -0.072 4.247 4.320 -0.000 0.000 0.205 15 K C 1.957 178.564 176.600 0.012 0.000 1.051 15 K CA 1.247 57.542 56.287 0.014 0.000 0.941 15 K CB -0.272 32.237 32.500 0.015 0.000 0.719 15 K HN 0.120 nan 8.250 nan 0.000 0.440 16 V N 2.055 121.976 119.914 0.012 0.000 2.252 16 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 16 V C 2.187 178.286 176.094 0.008 0.000 1.056 16 V CA 1.829 64.135 62.300 0.009 0.000 1.022 16 V CB -0.417 31.412 31.823 0.009 0.000 0.641 16 V HN 0.261 nan 8.190 nan 0.000 0.445 17 I N -0.319 120.257 120.570 0.009 0.000 2.163 17 I HA -0.289 3.880 4.170 -0.000 0.000 0.243 17 I C 2.513 178.635 176.117 0.007 0.000 1.085 17 I CA 1.845 63.149 61.300 0.008 0.000 1.347 17 I CB -0.508 37.497 38.000 0.008 0.000 1.044 17 I HN 0.350 nan 8.210 nan 0.000 0.408 18 E N 0.613 120.817 120.200 0.008 0.000 2.171 18 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 18 E C 1.666 178.270 176.600 0.006 0.000 0.997 18 E CA 1.184 57.588 56.400 0.007 0.000 0.810 18 E CB 0.054 29.759 29.700 0.008 0.000 0.738 18 E HN 0.451 nan 8.360 nan 0.000 0.467 19 K N -0.572 119.831 120.400 0.006 0.000 2.374 19 K HA 0.253 4.573 4.320 -0.000 0.000 0.202 19 K C -0.079 176.524 176.600 0.004 0.000 1.040 19 K CA -0.237 56.053 56.287 0.005 0.000 1.085 19 K CB 1.308 33.812 32.500 0.006 0.000 0.873 19 K HN -0.050 nan 8.250 nan 0.000 0.539 20 A N 1.557 124.380 122.820 0.004 0.000 2.388 20 A HA 0.069 4.389 4.320 -0.000 0.000 0.257 20 A C 0.365 177.950 177.584 0.003 0.000 1.095 20 A CA -0.261 51.778 52.037 0.003 0.000 0.791 20 A CB 0.338 19.340 19.000 0.003 0.000 1.029 20 A HN 0.126 nan 8.150 nan 0.000 0.489 21 D N 0.738 121.139 120.400 0.002 0.000 2.110 21 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 21 D C 0.537 176.837 176.300 0.000 0.000 0.975 21 D CA 1.611 55.612 54.000 0.001 0.000 0.839 21 D CB 0.118 40.918 40.800 0.001 0.000 0.996 21 D HN 0.863 nan 8.370 nan 0.000 0.464 22 N N -1.272 117.428 118.700 -0.000 0.000 2.531 22 N HA 0.460 5.200 4.740 -0.000 0.000 0.290 22 N C 0.378 175.887 175.510 -0.002 0.000 1.257 22 N CA -0.583 52.466 53.050 -0.001 0.000 0.863 22 N CB 1.880 40.365 38.487 -0.002 0.000 1.320 22 N HN -0.173 nan 8.380 nan 0.000 0.538 23 A N -0.126 122.691 122.820 -0.004 0.000 2.014 23 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 23 A C 2.150 179.730 177.584 -0.006 0.000 1.163 23 A CA 1.253 53.287 52.037 -0.005 0.000 0.652 23 A CB -1.292 17.702 19.000 -0.009 0.000 0.808 23 A HN 0.796 nan 8.150 nan 0.000 0.449 24 A N -0.411 122.406 122.820 -0.006 0.000 1.902 24 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 24 A C 2.118 179.700 177.584 -0.003 0.000 1.181 24 A CA 1.639 53.672 52.037 -0.006 0.000 0.623 24 A CB -0.500 18.497 19.000 -0.006 0.000 0.818 24 A HN 0.633 nan 8.150 nan 0.000 0.443 25 Q N -0.519 119.280 119.800 -0.002 0.000 2.046 25 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 25 Q C 2.191 178.192 176.000 0.002 0.000 0.975 25 Q CA 1.600 57.403 55.803 0.000 0.000 0.836 25 Q CB -0.345 28.393 28.738 0.001 0.000 0.896 25 Q HN 0.501 nan 8.270 nan 0.000 0.428 26 V N 1.563 121.478 119.914 0.001 0.000 2.255 26 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 26 V C 2.304 178.400 176.094 0.003 0.000 1.051 26 V CA 2.170 64.472 62.300 0.003 0.000 1.018 26 V CB -0.611 31.214 31.823 0.003 0.000 0.641 26 V HN 0.352 nan 8.190 nan 0.000 0.445 27 K N 0.001 120.400 120.400 -0.001 0.000 2.097 27 K HA -0.277 4.043 4.320 -0.000 0.000 0.206 27 K C 1.896 178.495 176.600 -0.001 0.000 1.049 27 K CA 2.154 58.440 56.287 -0.002 0.000 0.933 27 K CB -0.279 32.216 32.500 -0.008 0.000 0.717 27 K HN 0.503 nan 8.250 nan 0.000 0.442 28 D N -0.218 120.181 120.400 -0.000 0.000 2.149 28 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 28 D C 1.653 177.955 176.300 0.003 0.000 0.972 28 D CA 1.161 55.161 54.000 0.001 0.000 0.835 28 D CB 0.059 40.859 40.800 0.000 0.000 0.966 28 D HN 0.338 nan 8.370 nan 0.000 0.476 29 A N 0.028 122.851 122.820 0.005 0.000 1.873 29 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 29 A C 2.331 179.920 177.584 0.009 0.000 1.186 29 A CA 1.015 53.056 52.037 0.007 0.000 0.616 29 A CB -0.827 18.178 19.000 0.008 0.000 0.823 29 A HN 0.323 nan 8.150 nan 0.000 0.442 30 L N -0.564 120.664 121.223 0.008 0.000 2.046 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 30 L C 2.747 179.622 176.870 0.008 0.000 1.077 30 L CA 1.763 56.608 54.840 0.009 0.000 0.747 30 L CB -0.950 41.114 42.059 0.008 0.000 0.896 30 L HN 0.325 nan 8.230 nan 0.000 0.432 31 T N -0.436 114.121 114.554 0.005 0.000 2.759 31 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 31 T C 1.867 176.570 174.700 0.004 0.000 1.042 31 T CA 1.422 63.523 62.100 0.003 0.000 1.140 31 T CB -0.130 68.739 68.868 0.001 0.000 0.864 31 T HN 0.317 nan 8.240 nan 0.000 0.455 32 K N 0.500 120.903 120.400 0.005 0.000 2.217 32 K HA 0.184 4.504 4.320 -0.000 0.000 0.202 32 K C 2.283 178.889 176.600 0.010 0.000 1.051 32 K CA 0.800 57.091 56.287 0.006 0.000 0.952 32 K CB -0.133 32.372 32.500 0.007 0.000 0.736 32 K HN 0.327 nan 8.250 nan 0.000 0.453 33 M N 0.123 119.731 119.600 0.014 0.000 2.175 33 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 33 M C 2.365 178.677 176.300 0.019 0.000 1.063 33 M CA 1.357 56.670 55.300 0.021 0.000 1.119 33 M CB -0.130 32.484 32.600 0.023 0.000 1.377 33 M HN 0.080 nan 8.290 nan 0.000 0.415 34 R N 0.506 121.013 120.500 0.011 0.000 2.081 34 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 34 R C 2.168 178.467 176.300 -0.002 0.000 1.131 34 R CA 1.630 57.733 56.100 0.007 0.000 0.960 34 R CB -0.217 30.085 30.300 0.002 0.000 0.856 34 R HN 0.359 nan 8.270 nan 0.000 0.436 35 A N 0.520 123.337 122.820 -0.005 0.000 1.933 35 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 35 A C 2.275 179.844 177.584 -0.025 0.000 1.175 35 A CA 1.604 53.633 52.037 -0.014 0.000 0.628 35 A CB -0.558 18.436 19.000 -0.010 0.000 0.814 35 A HN 0.511 nan 8.150 nan 0.000 0.444 36 A N -0.115 122.696 122.820 -0.015 0.000 1.873 36 A HA 0.221 4.540 4.320 -0.000 0.000 0.215 36 A C 2.516 180.065 177.584 -0.058 0.000 1.186 36 A CA 1.923 53.947 52.037 -0.021 0.000 0.616 36 A CB -1.045 17.960 19.000 0.009 0.000 0.823 36 A HN 1.005 nan 8.150 nan 0.000 0.442 37 A N -0.113 122.693 122.820 -0.024 0.000 1.883 37 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 37 A C 2.177 179.636 177.584 -0.208 0.000 1.186 37 A CA 1.588 53.603 52.037 -0.037 0.000 0.624 37 A CB -0.711 18.363 19.000 0.124 0.000 0.822 37 A HN 0.469 nan 8.150 nan 0.000 0.444 38 L N -0.949 120.210 121.223 -0.106 0.000 2.083 38 L HA -0.214 4.125 4.340 -0.000 0.000 0.209 38 L C 2.289 179.065 176.870 -0.157 0.000 1.083 38 L CA 1.835 56.611 54.840 -0.108 0.000 0.752 38 L CB -0.478 41.553 42.059 -0.047 0.000 0.899 38 L HN 0.420 nan 8.230 nan 0.000 0.433 39 D N -0.544 119.767 120.400 -0.148 0.000 2.194 39 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 39 D C 2.152 178.329 176.300 -0.204 0.000 0.964 39 D CA 0.970 54.891 54.000 -0.132 0.000 0.846 39 D CB 0.200 40.952 40.800 -0.081 0.000 0.962 39 D HN 0.243 nan 8.370 nan 0.000 0.490 40 A N 0.106 122.716 122.820 -0.350 0.000 1.969 40 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 40 A C 2.076 179.242 177.584 -0.697 0.000 1.169 40 A CA 1.295 53.030 52.037 -0.503 0.000 0.635 40 A CB -0.653 17.945 19.000 -0.670 0.000 0.810 40 A HN 0.300 nan 8.150 nan 0.000 0.445 41 Q N -0.158 119.123 119.800 -0.865 0.000 2.291 41 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 41 Q C 1.483 177.426 176.000 -0.096 0.000 0.976 41 Q CA 1.515 57.004 55.803 -0.525 0.000 0.875 41 Q CB -0.076 28.486 28.738 -0.293 0.000 0.927 41 Q HN 0.696 nan 8.270 nan 0.000 0.450 42 K N -0.423 119.918 120.400 -0.097 0.000 2.432 42 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 42 K C 0.266 176.880 176.600 0.024 0.000 1.038 42 K CA 0.270 56.546 56.287 -0.018 0.000 0.986 42 K CB 0.375 32.854 32.500 -0.036 0.000 0.782 42 K HN 0.081 nan 8.250 nan 0.000 0.485 43 A N 1.300 124.153 122.820 0.056 0.000 2.304 43 A HA 0.289 4.609 4.320 -0.000 0.000 0.301 43 A C -0.245 177.367 177.584 0.047 0.000 1.132 43 A CA -0.445 51.626 52.037 0.058 0.000 0.819 43 A CB 0.601 19.640 19.000 0.065 0.000 1.094 43 A HN 0.047 nan 8.150 nan 0.000 0.492 44 T N 4.965 119.489 114.554 -0.051 0.000 2.728 44 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 44 T C -2.330 172.248 174.700 -0.203 0.000 0.940 44 T CA -0.704 61.292 62.100 -0.172 0.000 1.013 44 T CB 0.589 69.386 68.868 -0.118 0.000 0.912 44 T HN 0.577 nan 8.240 nan 0.000 0.484 45 P HA 0.238 nan 4.420 nan 0.000 0.274 45 P C -2.200 175.013 177.300 -0.145 0.000 1.231 45 P CA -1.734 61.220 63.100 -0.243 0.000 0.790 45 P CB 0.624 32.082 31.700 -0.402 0.000 0.951 46 P HA -0.187 nan 4.420 nan 0.000 0.216 46 P C 1.541 178.822 177.300 -0.031 0.000 1.157 46 P CA 1.910 64.990 63.100 -0.033 0.000 0.880 46 P CB -0.028 31.669 31.700 -0.005 0.000 0.791 47 K N -0.852 119.542 120.400 -0.011 0.000 2.281 47 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 47 K C 1.312 177.909 176.600 -0.004 0.000 1.046 47 K CA 0.962 57.260 56.287 0.018 0.000 0.938 47 K CB -0.529 32.020 32.500 0.082 0.000 0.737 47 K HN 0.134 nan 8.250 nan 0.000 0.458 48 L N -0.239 120.937 121.223 -0.079 0.000 2.910 48 L HA 0.179 4.519 4.340 -0.000 0.000 0.252 48 L C 0.842 177.649 176.870 -0.105 0.000 1.195 48 L CA -0.115 54.658 54.840 -0.112 0.000 1.003 48 L CB 0.245 42.154 42.059 -0.251 0.000 1.328 48 L HN 0.109 nan 8.230 nan 0.000 0.540 49 E N 1.036 121.191 120.200 -0.076 0.000 2.268 49 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 49 E C 1.121 177.695 176.600 -0.044 0.000 0.995 49 E CA 1.269 57.632 56.400 -0.062 0.000 0.836 49 E CB 0.193 29.865 29.700 -0.046 0.000 0.763 49 E HN 0.597 nan 8.360 nan 0.000 0.491 50 D N 0.343 120.723 120.400 -0.034 0.000 2.333 50 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 50 D C 0.373 176.659 176.300 -0.023 0.000 0.984 50 D CA 0.363 54.349 54.000 -0.023 0.000 0.873 50 D CB 0.100 40.892 40.800 -0.012 0.000 0.935 50 D HN -0.124 nan 8.370 nan 0.000 0.521 51 K N 1.573 121.954 120.400 -0.033 0.000 2.174 51 K HA 0.258 4.578 4.320 -0.000 0.000 0.275 51 K C 0.583 177.165 176.600 -0.030 0.000 1.015 51 K CA -0.334 55.936 56.287 -0.028 0.000 0.933 51 K CB 1.495 33.975 32.500 -0.034 0.000 1.025 51 K HN 0.151 nan 8.250 nan 0.000 0.463 52 S N 1.934 117.623 115.700 -0.018 0.000 2.593 52 S HA 0.157 4.627 4.470 -0.000 0.000 0.269 52 S C -1.452 173.139 174.600 -0.015 0.000 1.334 52 S CA -0.958 57.233 58.200 -0.014 0.000 1.015 52 S CB 0.664 63.860 63.200 -0.007 0.000 0.912 52 S HN 0.403 nan 8.310 nan 0.000 0.541 53 P HA -0.015 nan 4.420 nan 0.000 0.233 53 P C 0.526 177.827 177.300 0.003 0.000 1.167 53 P CA 0.762 63.860 63.100 -0.004 0.000 0.770 53 P CB 0.030 31.730 31.700 -0.000 0.000 0.837 54 D N -0.135 120.266 120.400 0.001 0.000 2.234 54 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 54 D C 0.488 176.793 176.300 0.008 0.000 0.962 54 D CA 0.349 54.352 54.000 0.004 0.000 0.855 54 D CB -0.491 40.311 40.800 0.003 0.000 0.951 54 D HN -0.080 nan 8.370 nan 0.000 0.500 55 S N 0.878 116.581 115.700 0.006 0.000 2.806 55 S HA -0.110 4.360 4.470 -0.000 0.000 0.334 55 S C -1.535 173.078 174.600 0.022 0.000 1.226 55 S CA -0.662 57.545 58.200 0.011 0.000 1.017 55 S CB 0.942 64.143 63.200 0.000 0.000 0.712 55 S HN 0.158 nan 8.310 nan 0.000 0.491 56 P HA -0.109 nan 4.420 nan 0.000 0.216 56 P C 1.005 178.349 177.300 0.073 0.000 1.153 56 P CA 1.183 64.313 63.100 0.050 0.000 0.858 56 P CB 0.155 31.887 31.700 0.054 0.000 0.789 57 E N -1.377 118.867 120.200 0.073 0.000 2.047 57 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 57 E C 2.113 178.672 176.600 -0.070 0.000 0.987 57 E CA 1.205 57.651 56.400 0.077 0.000 0.799 57 E CB -0.704 29.055 29.700 0.097 0.000 0.752 57 E HN 0.126 nan 8.360 nan 0.000 0.449 58 M N -0.001 119.569 119.600 -0.050 0.000 2.132 58 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 58 M C 2.360 178.692 176.300 0.054 0.000 1.065 58 M CA 1.031 56.308 55.300 -0.038 0.000 1.122 58 M CB -0.857 31.723 32.600 -0.033 0.000 1.365 58 M HN 0.289 nan 8.290 nan 0.000 0.411 59 C N 0.425 119.750 119.300 0.042 0.000 2.429 59 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 59 C C 2.390 177.417 174.990 0.062 0.000 1.262 59 C CA 1.166 60.214 59.018 0.050 0.000 1.733 59 C CB -1.238 26.520 27.740 0.030 0.000 2.010 59 C HN 0.573 nan 8.230 nan 0.000 0.483 60 D N -0.164 120.281 120.400 0.074 0.000 2.097 60 D HA -0.170 4.469 4.640 -0.000 0.000 0.195 60 D C 1.852 178.212 176.300 0.100 0.000 0.989 60 D CA 1.112 55.178 54.000 0.111 0.000 0.827 60 D CB -0.309 40.618 40.800 0.212 0.000 0.966 60 D HN 0.442 nan 8.370 nan 0.000 0.456 61 F N 1.089 120.923 119.950 -0.194 0.000 2.065 61 F HA -0.216 4.310 4.527 -0.003 0.000 0.298 61 F C 2.159 177.971 175.800 0.021 0.000 1.112 61 F CA 2.057 59.916 58.000 -0.236 0.000 1.212 61 F CB -0.659 38.082 39.000 -0.432 0.000 0.975 61 F HN 0.027 nan 8.300 nan 0.000 0.476 62 A N 0.233 123.148 122.820 0.158 0.000 1.940 62 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 62 A C 2.363 180.000 177.584 0.087 0.000 1.176 62 A CA 1.810 53.933 52.037 0.144 0.000 0.631 62 A CB -1.564 17.518 19.000 0.138 0.000 0.814 62 A HN 0.554 nan 8.150 nan 0.000 0.446 63 A N -0.523 122.318 122.820 0.035 0.000 1.969 63 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 63 A C 2.375 179.958 177.584 -0.002 0.000 1.169 63 A CA 1.701 53.757 52.037 0.032 0.000 0.635 63 A CB -1.290 17.721 19.000 0.019 0.000 0.810 63 A HN 0.716 nan 8.150 nan 0.000 0.445 64 G N -0.807 107.905 108.800 -0.146 0.000 2.440 64 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 64 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 64 G C 1.314 175.984 174.900 -0.383 0.000 1.154 64 G CA 1.210 46.109 45.100 -0.335 0.000 0.767 64 G HN 0.509 nan 8.290 nan 0.000 0.552 65 F N -0.491 119.372 119.950 -0.146 0.000 2.456 65 F HA 0.138 4.664 4.527 -0.002 0.000 0.298 65 F C 2.316 178.096 175.800 -0.034 0.000 1.104 65 F CA 0.901 58.832 58.000 -0.115 0.000 1.435 65 F CB -0.246 38.658 39.000 -0.159 0.000 1.078 65 F HN 0.224 nan 8.300 nan 0.000 0.546 66 H N 0.643 119.755 119.070 0.070 0.000 2.326 66 H HA -0.137 4.421 4.556 0.003 0.000 0.301 66 H C 2.209 177.540 175.328 0.005 0.000 1.081 66 H CA 1.929 57.997 56.048 0.034 0.000 1.334 66 H CB -0.047 29.727 29.762 0.020 0.000 1.385 66 H HN 0.002 nan 8.280 nan 0.000 0.504 67 I N 0.048 120.630 120.570 0.020 0.000 2.113 67 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 67 I C 2.497 178.563 176.117 -0.084 0.000 1.070 67 I CA 0.958 62.227 61.300 -0.052 0.000 1.332 67 I CB -1.247 36.733 38.000 -0.033 0.000 1.044 67 I HN 0.338 nan 8.210 nan 0.000 0.402 68 L N 0.794 121.973 121.223 -0.075 0.000 1.990 68 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 68 L C 2.594 179.445 176.870 -0.032 0.000 1.072 68 L CA 1.719 56.527 54.840 -0.053 0.000 0.755 68 L CB -0.560 41.480 42.059 -0.032 0.000 0.889 68 L HN -0.033 nan 8.230 nan 0.000 0.432 69 V N -0.102 119.800 119.914 -0.020 0.000 2.282 69 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 69 V C 2.575 178.619 176.094 -0.083 0.000 1.057 69 V CA 1.973 64.250 62.300 -0.038 0.000 1.032 69 V CB -1.608 30.194 31.823 -0.035 0.000 0.645 69 V HN 0.679 nan 8.190 nan 0.000 0.447 70 G N -1.302 107.408 108.800 -0.149 0.000 2.440 70 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.218 70 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.218 70 G C 1.491 176.341 174.900 -0.083 0.000 1.154 70 G CA 0.848 45.860 45.100 -0.146 0.000 0.767 70 G HN 0.566 nan 8.290 nan 0.000 0.552 71 Q N -0.308 119.451 119.800 -0.069 0.000 2.119 71 Q HA 0.060 4.400 4.340 -0.000 0.000 0.201 71 Q C 2.590 178.574 176.000 -0.028 0.000 0.972 71 Q CA 0.766 56.542 55.803 -0.046 0.000 0.847 71 Q CB -0.154 28.558 28.738 -0.044 0.000 0.903 71 Q HN 0.524 nan 8.270 nan 0.000 0.433 72 I N 1.074 121.630 120.570 -0.024 0.000 2.226 72 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 72 I C 1.495 177.611 176.117 -0.002 0.000 1.100 72 I CA 1.002 62.297 61.300 -0.009 0.000 1.374 72 I CB -0.227 37.771 38.000 -0.003 0.000 1.057 72 I HN 0.143 nan 8.210 nan 0.000 0.413 73 D N 0.776 121.169 120.400 -0.012 0.000 2.178 73 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 73 D C 1.747 178.061 176.300 0.024 0.000 0.980 73 D CA 1.139 55.141 54.000 0.003 0.000 0.842 73 D CB -0.308 40.483 40.800 -0.016 0.000 0.948 73 D HN 0.288 nan 8.370 nan 0.000 0.472 74 D N 0.198 120.597 120.400 -0.001 0.000 2.097 74 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 74 D C 2.020 178.347 176.300 0.044 0.000 0.989 74 D CA 1.347 55.347 54.000 -0.001 0.000 0.827 74 D CB -0.282 40.500 40.800 -0.030 0.000 0.966 74 D HN 0.135 nan 8.370 nan 0.000 0.456 75 A N 0.904 123.741 122.820 0.029 0.000 1.930 75 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 75 A C 2.204 179.816 177.584 0.047 0.000 1.175 75 A CA 0.633 52.690 52.037 0.034 0.000 0.627 75 A CB -0.662 18.348 19.000 0.016 0.000 0.815 75 A HN 0.215 nan 8.150 nan 0.000 0.443 76 L N -0.746 120.504 121.223 0.044 0.000 2.012 76 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 76 L C 2.475 179.374 176.870 0.049 0.000 1.073 76 L CA 2.796 57.658 54.840 0.036 0.000 0.748 76 L CB -1.063 41.013 42.059 0.028 0.000 0.891 76 L HN 0.728 nan 8.230 nan 0.000 0.431 77 H N -0.306 118.758 119.070 -0.010 0.000 2.321 77 H HA -0.231 4.325 4.556 -0.000 0.000 0.295 77 H C 2.297 177.621 175.328 -0.007 0.000 1.102 77 H CA 2.337 58.380 56.048 -0.009 0.000 1.266 77 H CB -0.061 29.695 29.762 -0.010 0.000 1.363 77 H HN 0.284 nan 8.280 nan 0.000 0.492 78 L N -0.428 120.887 121.223 0.154 0.000 2.093 78 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 78 L C 2.882 179.761 176.870 0.014 0.000 1.085 78 L CA 0.932 55.827 54.840 0.091 0.000 0.755 78 L CB -0.522 41.586 42.059 0.082 0.000 0.904 78 L HN 0.445 nan 8.230 nan 0.000 0.435 79 A N -0.035 122.789 122.820 0.006 0.000 1.898 79 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 79 A C 2.044 179.607 177.584 -0.034 0.000 1.181 79 A CA 1.970 54.001 52.037 -0.010 0.000 0.620 79 A CB -0.830 18.168 19.000 -0.003 0.000 0.819 79 A HN 0.482 nan 8.150 nan 0.000 0.442 80 N N -0.942 117.722 118.700 -0.061 0.000 2.205 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 80 N C 1.310 176.757 175.510 -0.105 0.000 1.015 80 N CA 1.245 54.239 53.050 -0.092 0.000 0.862 80 N CB -0.041 38.361 38.487 -0.141 0.000 0.986 80 N HN 0.483 nan 8.380 nan 0.000 0.429 81 E N -0.755 119.375 120.200 -0.116 0.000 2.476 81 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 81 E C 0.694 177.268 176.600 -0.043 0.000 1.064 81 E CA 0.216 56.562 56.400 -0.091 0.000 0.866 81 E CB 0.086 29.730 29.700 -0.093 0.000 0.952 81 E HN 0.364 nan 8.360 nan 0.000 0.492 82 G N 1.286 110.065 108.800 -0.035 0.000 2.153 82 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 82 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 82 G C 0.209 175.103 174.900 -0.009 0.000 0.994 82 G CA 0.388 45.476 45.100 -0.020 0.000 0.698 82 G HN 0.244 nan 8.290 nan 0.000 0.521 83 K N 0.915 121.312 120.400 -0.005 0.000 2.333 83 K HA 0.453 4.773 4.320 -0.000 0.000 0.241 83 K C 1.877 178.480 176.600 0.006 0.000 1.193 83 K CA -0.225 56.065 56.287 0.005 0.000 1.142 83 K CB 0.596 33.106 32.500 0.016 0.000 1.731 83 K HN 0.153 nan 8.250 nan 0.000 0.344 84 V N 1.545 121.461 119.914 0.003 0.000 2.252 84 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 84 V C 2.113 178.210 176.094 0.005 0.000 1.056 84 V CA 1.700 64.002 62.300 0.003 0.000 1.022 84 V CB -0.312 31.512 31.823 0.001 0.000 0.641 84 V HN 0.613 nan 8.190 nan 0.000 0.445 85 K N -0.031 120.372 120.400 0.005 0.000 2.057 85 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 85 K C 2.204 178.808 176.600 0.007 0.000 1.050 85 K CA 1.505 57.795 56.287 0.005 0.000 0.935 85 K CB -0.199 32.303 32.500 0.004 0.000 0.715 85 K HN 0.686 nan 8.250 nan 0.000 0.439 86 E N 0.664 120.870 120.200 0.009 0.000 2.158 86 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 86 E C 1.922 178.530 176.600 0.014 0.000 0.982 86 E CA 0.881 57.288 56.400 0.012 0.000 0.823 86 E CB -0.230 29.479 29.700 0.016 0.000 0.766 86 E HN 0.187 nan 8.360 nan 0.000 0.468 87 A N 1.724 124.553 122.820 0.016 0.000 1.933 87 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 87 A C 2.248 179.838 177.584 0.010 0.000 1.175 87 A CA 1.714 53.760 52.037 0.016 0.000 0.628 87 A CB -0.550 18.458 19.000 0.014 0.000 0.814 87 A HN 0.253 nan 8.150 nan 0.000 0.444 88 Q N -0.868 118.937 119.800 0.007 0.000 2.079 88 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 88 Q C 2.446 178.448 176.000 0.004 0.000 0.974 88 Q CA 1.249 57.055 55.803 0.005 0.000 0.840 88 Q CB -0.351 28.390 28.738 0.005 0.000 0.898 88 Q HN 0.688 nan 8.270 nan 0.000 0.430 89 A N 0.976 123.798 122.820 0.003 0.000 1.902 89 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 89 A C 2.254 179.837 177.584 -0.001 0.000 1.181 89 A CA 1.625 53.662 52.037 0.001 0.000 0.623 89 A CB -0.749 18.252 19.000 0.001 0.000 0.818 89 A HN 0.405 nan 8.150 nan 0.000 0.443 90 A N -0.211 122.609 122.820 0.000 0.000 1.930 90 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 90 A C 2.486 180.067 177.584 -0.005 0.000 1.175 90 A CA 1.903 53.939 52.037 -0.003 0.000 0.627 90 A CB -0.951 18.050 19.000 0.002 0.000 0.815 90 A HN 1.032 nan 8.150 nan 0.000 0.443 91 A N -0.367 122.453 122.820 -0.001 0.000 1.902 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 91 A C 1.895 179.477 177.584 -0.004 0.000 1.181 91 A CA 1.577 53.614 52.037 -0.001 0.000 0.623 91 A CB -0.468 18.534 19.000 0.003 0.000 0.818 91 A HN 0.492 nan 8.150 nan 0.000 0.443 92 E N 0.011 120.209 120.200 -0.003 0.000 2.267 92 E HA -0.188 4.161 4.350 -0.000 0.000 0.197 92 E C 1.828 178.421 176.600 -0.011 0.000 0.998 92 E CA 1.079 57.476 56.400 -0.005 0.000 0.830 92 E CB -0.183 29.515 29.700 -0.003 0.000 0.751 92 E HN 0.760 nan 8.360 nan 0.000 0.491 93 Q N -0.259 119.532 119.800 -0.014 0.000 2.425 93 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 93 Q C 2.245 178.227 176.000 -0.030 0.000 0.933 93 Q CA 0.077 55.868 55.803 -0.020 0.000 0.939 93 Q CB 0.211 28.937 28.738 -0.020 0.000 1.044 93 Q HN 0.300 nan 8.270 nan 0.000 0.513 94 L N 0.793 121.999 121.223 -0.028 0.000 2.083 94 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 94 L C 2.237 179.075 176.870 -0.052 0.000 1.083 94 L CA 1.222 56.039 54.840 -0.039 0.000 0.752 94 L CB -0.303 41.740 42.059 -0.026 0.000 0.899 94 L HN 0.144 nan 8.230 nan 0.000 0.433 95 K N -0.470 119.908 120.400 -0.037 0.000 2.059 95 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 95 K C 2.042 178.605 176.600 -0.061 0.000 1.050 95 K CA 2.117 58.380 56.287 -0.039 0.000 0.927 95 K CB -0.525 31.965 32.500 -0.017 0.000 0.714 95 K HN 0.310 nan 8.250 nan 0.000 0.447 96 T N 0.804 115.325 114.554 -0.054 0.000 2.635 96 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 96 T C 1.959 176.603 174.700 -0.093 0.000 1.040 96 T CA 2.152 64.216 62.100 -0.060 0.000 1.156 96 T CB -0.585 68.256 68.868 -0.046 0.000 0.863 96 T HN 0.354 nan 8.240 nan 0.000 0.430 97 T N 1.799 116.289 114.554 -0.106 0.000 2.635 97 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 97 T C 2.330 176.893 174.700 -0.229 0.000 1.040 97 T CA 1.556 63.567 62.100 -0.148 0.000 1.156 97 T CB -1.061 67.723 68.868 -0.140 0.000 0.863 97 T HN 0.493 nan 8.240 nan 0.000 0.430 98 C N 2.007 121.156 119.300 -0.251 0.000 2.349 98 C HA -0.191 4.269 4.460 -0.000 0.000 0.274 98 C C 2.652 177.280 174.990 -0.603 0.000 1.178 98 C CA 1.091 59.840 59.018 -0.448 0.000 1.769 98 C CB -1.723 25.852 27.740 -0.274 0.000 2.047 98 C HN 0.664 nan 8.230 nan 0.000 0.448 99 N N 1.139 119.681 118.700 -0.265 0.000 2.223 99 N HA -0.088 4.652 4.740 -0.000 0.000 0.185 99 N C 1.810 177.268 175.510 -0.086 0.000 1.016 99 N CA 1.191 54.178 53.050 -0.103 0.000 0.863 99 N CB -0.214 38.256 38.487 -0.029 0.000 0.983 99 N HN 0.611 nan 8.380 nan 0.000 0.429 100 A N 0.504 123.250 122.820 -0.124 0.000 1.897 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 100 A C 2.487 180.017 177.584 -0.089 0.000 1.181 100 A CA 0.786 52.769 52.037 -0.090 0.000 0.620 100 A CB -1.052 17.896 19.000 -0.087 0.000 0.821 100 A HN 0.517 nan 8.150 nan 0.000 0.443 101 C N -0.384 118.843 119.300 -0.122 0.000 2.429 101 C HA -0.135 4.324 4.460 -0.000 0.000 0.277 101 C C 2.548 177.599 174.990 0.101 0.000 1.262 101 C CA 1.466 60.474 59.018 -0.017 0.000 1.733 101 C CB -1.680 25.979 27.740 -0.135 0.000 2.010 101 C HN 0.735 nan 8.230 nan 0.000 0.483 102 H N -0.928 118.152 119.070 0.017 0.000 2.421 102 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 102 H C 2.280 177.601 175.328 -0.012 0.000 1.087 102 H CA 1.567 57.635 56.048 0.033 0.000 1.330 102 H CB 0.009 29.785 29.762 0.024 0.000 1.388 102 H HN 0.445 nan 8.280 nan 0.000 0.526 103 Q N 0.626 120.465 119.800 0.064 0.000 2.224 103 Q HA -0.070 4.269 4.340 -0.000 0.000 0.203 103 Q C 1.764 177.701 176.000 -0.105 0.000 0.970 103 Q CA 1.262 57.056 55.803 -0.016 0.000 0.865 103 Q CB 0.306 29.025 28.738 -0.033 0.000 0.922 103 Q HN 0.379 nan 8.270 nan 0.000 0.445 104 K N -1.873 118.385 120.400 -0.236 0.000 2.141 104 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 104 K C 0.915 177.204 176.600 -0.519 0.000 1.045 104 K CA 0.913 56.867 56.287 -0.555 0.000 0.971 104 K CB 0.267 32.087 32.500 -1.133 0.000 0.795 104 K HN 0.199 nan 8.250 nan 0.000 0.459 105 Y N -0.173 120.197 120.300 0.116 0.000 2.453 105 Y HA 0.271 4.821 4.550 0.001 0.000 0.247 105 Y C 0.954 176.923 175.900 0.115 0.000 1.124 105 Y CA -0.866 57.307 58.100 0.121 0.000 1.243 105 Y CB 0.573 39.159 38.460 0.210 0.000 1.213 105 Y HN -0.128 nan 8.280 nan 0.000 0.523 106 R N 0.000 120.628 120.500 0.213 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.179 56.100 0.132 0.000 0.921 106 R CB 0.000 30.329 30.300 0.048 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535