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 3e8o_1_B DATA FIRST_RESID 19 DATA SEQUENCE VISHGTLSAS AEHAAHLRQL LVHIAQATRQ EDGCLLYLVS EDLSQPGHFL DATA SEQUENCE ITEHWDNLGA XHTHLALPGV TQAIDALKHL NVTDLKITAY EAGEAINIXG 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.213 176.094 0.198 0.000 1.182 19 V CA 0.000 62.382 62.300 0.137 0.000 1.235 19 V CB 0.000 31.908 31.823 0.142 0.000 1.184 20 I N 2.862 123.546 120.570 0.190 0.000 2.359 20 I HA 0.603 4.780 4.170 0.011 0.000 0.294 20 I C 0.261 176.578 176.117 0.333 0.000 0.987 20 I CA -0.133 61.324 61.300 0.260 0.000 1.225 20 I CB 1.918 40.030 38.000 0.186 0.000 1.366 20 I HN 0.641 nan 8.210 nan 0.000 0.466 21 S N 4.675 120.581 115.700 0.344 0.000 2.472 21 S HA 0.440 4.916 4.470 0.011 0.000 0.303 21 S C -1.018 173.752 174.600 0.284 0.000 1.099 21 S CA -0.435 57.938 58.200 0.289 0.000 1.077 21 S CB 0.594 63.962 63.200 0.279 0.000 1.031 21 S HN 0.605 nan 8.310 nan 0.000 0.487 22 H N 2.055 121.232 119.070 0.178 0.000 2.800 22 H HA 0.627 5.188 4.556 0.008 0.000 0.322 22 H C -0.128 175.265 175.328 0.110 0.000 0.979 22 H CA -0.089 56.047 56.048 0.147 0.000 1.277 22 H CB 0.918 30.812 29.762 0.220 0.000 1.484 22 H HN 0.721 nan 8.280 nan 0.000 0.512 23 G N 2.977 111.598 108.800 -0.298 0.000 2.495 23 G HA2 0.522 4.489 3.960 0.011 0.000 0.318 23 G HA3 0.522 4.489 3.960 0.011 0.000 0.318 23 G C -1.010 173.736 174.900 -0.256 0.000 1.257 23 G CA -0.591 44.388 45.100 -0.201 0.000 0.962 23 G HN 0.716 nan 8.290 nan 0.000 0.483 24 T N -0.792 113.678 114.554 -0.141 0.000 2.900 24 T HA 0.794 5.151 4.350 0.011 0.000 0.295 24 T C -0.431 174.279 174.700 0.015 0.000 1.044 24 T CA -0.762 61.307 62.100 -0.052 0.000 0.995 24 T CB 1.641 70.495 68.868 -0.024 0.000 1.072 24 T HN 1.347 nan 8.240 nan 0.000 0.473 25 L N -0.944 120.314 121.223 0.057 0.000 2.710 25 L HA 0.918 5.265 4.340 0.011 0.000 0.260 25 L C -1.027 175.875 176.870 0.053 0.000 0.993 25 L CA -1.074 53.798 54.840 0.054 0.000 0.877 25 L CB 1.759 43.860 42.059 0.070 0.000 1.461 25 L HN 1.009 nan 8.230 nan 0.000 0.413 26 S N 0.323 116.004 115.700 -0.033 0.000 2.607 26 S HA 1.018 5.494 4.470 0.011 0.000 0.273 26 S C -0.856 173.738 174.600 -0.010 0.000 1.148 26 S CA -0.137 57.975 58.200 -0.146 0.000 0.833 26 S CB 2.015 64.752 63.200 -0.771 0.000 1.130 26 S HN 1.744 nan 8.310 nan 0.000 0.470 27 A N 1.152 124.007 122.820 0.058 0.000 2.539 27 A HA 0.865 5.191 4.320 0.011 0.000 0.296 27 A C 0.055 177.710 177.584 0.118 0.000 1.073 27 A CA -0.365 51.747 52.037 0.125 0.000 0.700 27 A CB 1.262 20.392 19.000 0.216 0.000 1.296 27 A HN 1.929 nan 8.150 nan 0.000 0.405 28 S N 0.711 116.492 115.700 0.136 0.000 2.589 28 S HA 0.441 4.918 4.470 0.011 0.000 0.265 28 S C 1.350 176.016 174.600 0.110 0.000 1.342 28 S CA 0.165 58.432 58.200 0.112 0.000 1.005 28 S CB 1.049 64.317 63.200 0.113 0.000 0.909 28 S HN 2.032 nan 8.310 nan 0.000 0.555 29 A N 1.206 124.067 122.820 0.069 0.000 1.978 29 A HA -0.135 4.191 4.320 0.011 0.000 0.220 29 A C 2.200 179.798 177.584 0.023 0.000 1.170 29 A CA 1.576 53.648 52.037 0.058 0.000 0.636 29 A CB -1.083 17.940 19.000 0.039 0.000 0.810 29 A HN 1.019 nan 8.150 nan 0.000 0.448 30 E N -1.482 118.685 120.200 -0.055 0.000 2.274 30 E HA -0.195 4.161 4.350 0.011 0.000 0.194 30 E C 1.122 177.561 176.600 -0.268 0.000 0.996 30 E CA 1.225 57.512 56.400 -0.189 0.000 0.840 30 E CB -0.398 29.124 29.700 -0.296 0.000 0.772 30 E HN 0.764 nan 8.360 nan 0.000 0.491 31 H N -0.342 118.777 119.070 0.081 0.000 2.705 31 H HA 0.367 4.929 4.556 0.009 0.000 0.269 31 H C 1.860 177.268 175.328 0.134 0.000 0.998 31 H CA 0.557 56.660 56.048 0.093 0.000 1.193 31 H CB 0.692 30.482 29.762 0.046 0.000 1.485 31 H HN 0.300 nan 8.280 nan 0.000 0.521 32 A N 1.296 124.254 122.820 0.229 0.000 1.933 32 A HA -0.065 4.262 4.320 0.011 0.000 0.218 32 A C 2.585 180.265 177.584 0.159 0.000 1.175 32 A CA 1.481 53.660 52.037 0.236 0.000 0.628 32 A CB -0.511 18.659 19.000 0.284 0.000 0.814 32 A HN 0.364 nan 8.150 nan 0.000 0.444 33 A N -0.660 122.241 122.820 0.134 0.000 1.902 33 A HA -0.161 4.166 4.320 0.011 0.000 0.217 33 A C 1.935 179.498 177.584 -0.035 0.000 1.181 33 A CA 1.906 53.965 52.037 0.037 0.000 0.623 33 A CB -0.899 18.098 19.000 -0.005 0.000 0.818 33 A HN 0.649 nan 8.150 nan 0.000 0.443 34 H N -1.249 117.838 119.070 0.029 0.000 2.387 34 H HA -0.073 4.489 4.556 0.010 0.000 0.299 34 H C 1.861 177.169 175.328 -0.034 0.000 1.090 34 H CA 1.529 57.584 56.048 0.012 0.000 1.332 34 H CB -0.147 29.645 29.762 0.051 0.000 1.386 34 H HN 0.397 nan 8.280 nan 0.000 0.516 35 L N 0.920 122.177 121.223 0.057 0.000 2.056 35 L HA -0.115 4.232 4.340 0.011 0.000 0.207 35 L C 2.024 178.728 176.870 -0.277 0.000 1.078 35 L CA 1.559 56.327 54.840 -0.119 0.000 0.749 35 L CB -0.386 41.576 42.059 -0.162 0.000 0.901 35 L HN 0.067 nan 8.230 nan 0.000 0.433 36 R N -1.008 119.318 120.500 -0.289 0.000 2.083 36 R HA -0.227 4.120 4.340 0.011 0.000 0.237 36 R C 2.303 178.528 176.300 -0.125 0.000 1.137 36 R CA 1.671 57.613 56.100 -0.263 0.000 0.951 36 R CB -0.473 29.773 30.300 -0.090 0.000 0.851 36 R HN 0.383 nan 8.270 nan 0.000 0.434 37 Q N 0.905 120.654 119.800 -0.086 0.000 2.084 37 Q HA -0.141 4.205 4.340 0.011 0.000 0.202 37 Q C 1.938 177.933 176.000 -0.009 0.000 0.978 37 Q CA 1.252 57.026 55.803 -0.047 0.000 0.844 37 Q CB -0.259 28.430 28.738 -0.082 0.000 0.898 37 Q HN 0.209 nan 8.270 nan 0.000 0.426 38 L N -0.336 120.872 121.223 -0.025 0.000 2.012 38 L HA -0.146 4.201 4.340 0.011 0.000 0.210 38 L C 1.928 178.825 176.870 0.045 0.000 1.073 38 L CA 1.744 56.587 54.840 0.005 0.000 0.748 38 L CB -0.603 41.450 42.059 -0.009 0.000 0.891 38 L HN 0.363 nan 8.230 nan 0.000 0.431 39 L N -1.856 119.355 121.223 -0.019 0.000 2.046 39 L HA -0.204 4.143 4.340 0.011 0.000 0.208 39 L C 2.427 179.339 176.870 0.069 0.000 1.077 39 L CA 1.047 55.898 54.840 0.017 0.000 0.747 39 L CB -0.599 41.408 42.059 -0.087 0.000 0.896 39 L HN 0.111 nan 8.230 nan 0.000 0.432 40 V N -0.738 119.201 119.914 0.042 0.000 2.343 40 V HA -0.332 3.795 4.120 0.011 0.000 0.247 40 V C 2.513 178.641 176.094 0.057 0.000 1.051 40 V CA 1.911 64.241 62.300 0.050 0.000 1.036 40 V CB -0.833 31.009 31.823 0.032 0.000 0.654 40 V HN 0.549 nan 8.190 nan 0.000 0.451 41 H N 0.098 119.160 119.070 -0.013 0.000 2.321 41 H HA -0.119 4.444 4.556 0.010 0.000 0.300 41 H C 2.314 177.624 175.328 -0.030 0.000 1.087 41 H CA 2.311 58.348 56.048 -0.018 0.000 1.319 41 H CB 0.005 29.759 29.762 -0.014 0.000 1.379 41 H HN 0.377 nan 8.280 nan 0.000 0.501 42 I N 0.904 121.528 120.570 0.090 0.000 2.286 42 I HA -0.242 3.935 4.170 0.011 0.000 0.248 42 I C 3.016 179.003 176.117 -0.217 0.000 1.115 42 I CA 1.003 62.298 61.300 -0.008 0.000 1.392 42 I CB -0.394 37.662 38.000 0.093 0.000 1.065 42 I HN 0.262 nan 8.210 nan 0.000 0.418 43 A N -0.051 122.697 122.820 -0.120 0.000 1.902 43 A HA -0.263 4.063 4.320 0.011 0.000 0.217 43 A C 2.311 179.773 177.584 -0.203 0.000 1.181 43 A CA 2.049 53.985 52.037 -0.168 0.000 0.623 43 A CB -0.860 18.230 19.000 0.150 0.000 0.818 43 A HN 0.392 nan 8.150 nan 0.000 0.443 44 Q N -0.757 118.950 119.800 -0.154 0.000 2.084 44 Q HA -0.084 4.263 4.340 0.011 0.000 0.202 44 Q C 2.412 178.298 176.000 -0.191 0.000 0.978 44 Q CA 1.936 57.647 55.803 -0.154 0.000 0.844 44 Q CB -0.831 27.816 28.738 -0.150 0.000 0.898 44 Q HN 0.911 nan 8.270 nan 0.000 0.426 45 A N -0.378 122.292 122.820 -0.249 0.000 1.873 45 A HA -0.110 4.216 4.320 0.011 0.000 0.215 45 A C 2.420 179.907 177.584 -0.161 0.000 1.186 45 A CA 1.989 53.906 52.037 -0.201 0.000 0.616 45 A CB -1.021 17.856 19.000 -0.204 0.000 0.823 45 A HN 0.616 nan 8.150 nan 0.000 0.442 46 T N -0.234 114.163 114.554 -0.261 0.000 2.867 46 T HA -0.091 4.265 4.350 0.011 0.000 0.268 46 T C 1.909 176.467 174.700 -0.235 0.000 1.057 46 T CA 1.311 63.246 62.100 -0.276 0.000 1.136 46 T CB -0.238 68.196 68.868 -0.723 0.000 0.874 46 T HN 0.487 nan 8.240 nan 0.000 0.466 47 R N 1.052 121.413 120.500 -0.232 0.000 2.200 47 R HA -0.053 4.293 4.340 0.011 0.000 0.234 47 R C 2.319 178.551 176.300 -0.112 0.000 1.127 47 R CA 1.045 57.047 56.100 -0.162 0.000 0.989 47 R CB -0.167 30.063 30.300 -0.116 0.000 0.869 47 R HN 0.554 nan 8.270 nan 0.000 0.459 48 Q N 0.078 119.827 119.800 -0.085 0.000 2.425 48 Q HA 0.021 4.367 4.340 0.011 0.000 0.204 48 Q C -0.226 175.771 176.000 -0.005 0.000 0.933 48 Q CA 0.305 56.082 55.803 -0.043 0.000 0.939 48 Q CB 0.432 29.147 28.738 -0.039 0.000 1.044 48 Q HN 0.392 nan 8.270 nan 0.000 0.513 49 E N 1.635 121.846 120.200 0.018 0.000 2.366 49 E HA 0.042 4.399 4.350 0.011 0.000 0.266 49 E C -0.748 175.932 176.600 0.132 0.000 1.051 49 E CA -0.493 55.975 56.400 0.113 0.000 0.884 49 E CB 0.577 30.425 29.700 0.246 0.000 1.006 49 E HN 0.002 nan 8.360 nan 0.000 0.417 50 D N 0.604 121.096 120.400 0.154 0.000 2.531 50 D HA 0.045 4.692 4.640 0.011 0.000 0.239 50 D C 0.951 177.398 176.300 0.245 0.000 1.144 50 D CA 1.717 55.806 54.000 0.149 0.000 0.869 50 D CB 0.220 41.094 40.800 0.123 0.000 1.160 50 D HN 0.584 nan 8.370 nan 0.000 0.484 51 G N 2.796 111.699 108.800 0.171 0.000 2.184 51 G HA2 -0.308 3.658 3.960 0.011 0.000 0.264 51 G HA3 -0.308 3.658 3.960 0.011 0.000 0.264 51 G C 0.591 175.569 174.900 0.129 0.000 0.975 51 G CA 0.176 45.407 45.100 0.219 0.000 0.642 51 G HN 0.825 nan 8.290 nan 0.000 0.536 52 C N 1.800 121.033 119.300 -0.112 0.000 2.442 52 C HA 0.671 5.138 4.460 0.011 0.000 0.362 52 C C 2.102 176.867 174.990 -0.375 0.000 1.242 52 C CA -0.120 58.482 59.018 -0.694 0.000 1.741 52 C CB -1.050 26.238 27.740 -0.753 0.000 2.378 52 C HN 0.396 nan 8.230 nan 0.000 0.549 53 L N 4.488 125.499 121.223 -0.352 0.000 2.298 53 L HA 0.310 4.657 4.340 0.011 0.000 0.209 53 L C 0.246 177.013 176.870 -0.171 0.000 1.084 53 L CA 0.433 55.173 54.840 -0.166 0.000 0.816 53 L CB -0.302 41.724 42.059 -0.056 0.000 0.967 53 L HN 0.520 nan 8.230 nan 0.000 0.460 54 L N -1.153 119.911 121.223 -0.265 0.000 2.513 54 L HA 0.456 4.803 4.340 0.011 0.000 0.261 54 L C -1.976 174.742 176.870 -0.253 0.000 0.945 54 L CA -0.426 54.258 54.840 -0.259 0.000 0.848 54 L CB 2.131 43.947 42.059 -0.404 0.000 1.334 54 L HN -0.083 nan 8.230 nan 0.000 0.407 55 Y N 5.243 125.373 120.300 -0.283 0.000 2.294 55 Y HA 0.653 5.210 4.550 0.012 0.000 0.329 55 Y C -1.931 173.889 175.900 -0.133 0.000 1.135 55 Y CA -0.598 57.373 58.100 -0.216 0.000 1.213 55 Y CB 1.137 39.468 38.460 -0.214 0.000 1.141 55 Y HN 0.512 nan 8.280 nan 0.000 0.446 56 L N 6.473 127.607 121.223 -0.148 0.000 2.346 56 L HA 0.818 5.165 4.340 0.011 0.000 0.276 56 L C -0.714 176.115 176.870 -0.067 0.000 1.006 56 L CA -1.494 53.310 54.840 -0.059 0.000 0.817 56 L CB 1.965 43.971 42.059 -0.088 0.000 1.272 56 L HN 0.406 nan 8.230 nan 0.000 0.421 57 V N 0.072 120.008 119.914 0.037 0.000 2.448 57 V HA 0.897 5.024 4.120 0.011 0.000 0.295 57 V C -0.162 175.988 176.094 0.093 0.000 1.025 57 V CA -0.334 62.004 62.300 0.064 0.000 0.859 57 V CB 1.277 33.163 31.823 0.105 0.000 0.988 57 V HN 0.849 nan 8.190 nan 0.000 0.431 58 S N 2.298 118.079 115.700 0.135 0.000 2.618 58 S HA 0.747 5.224 4.470 0.011 0.000 0.277 58 S C -0.993 173.750 174.600 0.239 0.000 1.138 58 S CA -0.738 57.552 58.200 0.151 0.000 0.844 58 S CB 2.247 65.493 63.200 0.078 0.000 1.127 58 S HN 1.031 nan 8.310 nan 0.000 0.474 59 E N 0.455 120.754 120.200 0.165 0.000 2.187 59 E HA 0.280 4.637 4.350 0.011 0.000 0.268 59 E C -1.410 175.167 176.600 -0.038 0.000 0.896 59 E CA -0.601 55.813 56.400 0.023 0.000 0.766 59 E CB 1.184 30.915 29.700 0.052 0.000 1.142 59 E HN 0.627 nan 8.360 nan 0.000 0.408 60 D N 4.432 124.771 120.400 -0.103 0.000 2.412 60 D HA -0.017 4.630 4.640 0.011 0.000 0.257 60 D C 1.058 177.315 176.300 -0.071 0.000 1.217 60 D CA 0.314 54.274 54.000 -0.067 0.000 0.897 60 D CB 0.864 41.620 40.800 -0.073 0.000 1.132 60 D HN 0.577 nan 8.370 nan 0.000 0.493 61 L N 2.670 123.868 121.223 -0.042 0.000 2.201 61 L HA -0.136 4.211 4.340 0.011 0.000 0.212 61 L C 2.167 179.008 176.870 -0.049 0.000 1.105 61 L CA 0.636 55.454 54.840 -0.036 0.000 0.775 61 L CB -0.152 41.895 42.059 -0.020 0.000 0.913 61 L HN 0.292 nan 8.230 nan 0.000 0.440 62 S N -1.492 114.170 115.700 -0.063 0.000 2.501 62 S HA 0.066 4.542 4.470 0.011 0.000 0.220 62 S C 0.612 175.143 174.600 -0.115 0.000 0.997 62 S CA 0.450 58.605 58.200 -0.075 0.000 0.919 62 S CB 0.187 63.345 63.200 -0.070 0.000 0.778 62 S HN 0.338 nan 8.310 nan 0.000 0.523 63 Q N 0.989 120.700 119.800 -0.149 0.000 3.412 63 Q HA 0.302 4.648 4.340 0.011 0.000 0.219 63 Q C -3.093 172.819 176.000 -0.147 0.000 0.913 63 Q CA -1.697 53.965 55.803 -0.234 0.000 0.722 63 Q CB 1.382 29.795 28.738 -0.540 0.000 1.385 63 Q HN 0.128 nan 8.270 nan 0.000 0.461 64 P HA 0.009 nan 4.420 nan 0.000 0.265 64 P C 1.008 178.295 177.300 -0.021 0.000 1.187 64 P CA 1.340 64.401 63.100 -0.064 0.000 0.766 64 P CB 0.568 32.255 31.700 -0.022 0.000 0.820 65 G N 0.986 109.679 108.800 -0.179 0.000 2.199 65 G HA2 -0.204 3.762 3.960 0.011 0.000 0.254 65 G HA3 -0.204 3.762 3.960 0.011 0.000 0.254 65 G C 0.052 174.661 174.900 -0.485 0.000 0.982 65 G CA -0.273 44.711 45.100 -0.193 0.000 0.632 65 G HN 0.703 nan 8.290 nan 0.000 0.529 66 H N -0.720 117.965 119.070 -0.642 0.000 2.467 66 H HA 0.602 5.161 4.556 0.005 0.000 0.326 66 H C -0.571 174.310 175.328 -0.745 0.000 1.094 66 H CA -0.187 55.574 56.048 -0.479 0.000 1.253 66 H CB 0.953 30.587 29.762 -0.212 0.000 1.439 66 H HN 0.124 nan 8.280 nan 0.000 0.479 67 F N 1.891 121.884 119.950 0.073 0.000 2.561 67 F HA 0.377 4.913 4.527 0.014 0.000 0.321 67 F C -0.531 175.275 175.800 0.010 0.000 1.065 67 F CA -0.970 57.054 58.000 0.040 0.000 0.934 67 F CB 1.345 40.359 39.000 0.023 0.000 1.215 67 F HN 0.211 nan 8.300 nan 0.000 0.471 68 L N 2.882 124.214 121.223 0.182 0.000 2.386 68 L HA 0.567 4.913 4.340 0.011 0.000 0.271 68 L C -0.787 176.092 176.870 0.015 0.000 0.993 68 L CA -0.313 54.553 54.840 0.044 0.000 0.819 68 L CB 1.903 43.985 42.059 0.039 0.000 1.294 68 L HN 0.417 nan 8.230 nan 0.000 0.414 69 I N 1.922 122.448 120.570 -0.074 0.000 2.382 69 I HA 0.378 4.554 4.170 0.011 0.000 0.285 69 I C -0.477 175.524 176.117 -0.193 0.000 1.007 69 I CA -0.239 60.966 61.300 -0.158 0.000 1.142 69 I CB 1.524 39.440 38.000 -0.141 0.000 1.289 69 I HN 0.508 nan 8.210 nan 0.000 0.453 70 T N 5.890 120.305 114.554 -0.231 0.000 2.758 70 T HA 0.435 4.792 4.350 0.011 0.000 0.285 70 T C -0.403 174.114 174.700 -0.304 0.000 0.981 70 T CA -0.623 61.384 62.100 -0.156 0.000 0.965 70 T CB 0.897 69.701 68.868 -0.107 0.000 0.927 70 T HN 0.507 nan 8.240 nan 0.000 0.448 71 E N 2.116 122.226 120.200 -0.150 0.000 2.293 71 E HA 0.386 4.742 4.350 0.011 0.000 0.270 71 E C -1.062 175.580 176.600 0.070 0.000 0.879 71 E CA -0.913 55.382 56.400 -0.176 0.000 0.756 71 E CB 2.133 31.843 29.700 0.017 0.000 1.208 71 E HN 0.668 nan 8.360 nan 0.000 0.428 72 H N 1.346 120.258 119.070 -0.263 0.000 2.589 72 H HA 0.301 4.863 4.556 0.010 0.000 0.335 72 H C -1.230 173.860 175.328 -0.397 0.000 1.019 72 H CA -0.914 55.029 56.048 -0.174 0.000 1.213 72 H CB 1.322 31.014 29.762 -0.116 0.000 1.472 72 H HN 0.387 nan 8.280 nan 0.000 0.508 73 W N 1.869 123.242 121.300 0.122 0.000 2.666 73 W HA 0.124 4.789 4.660 0.009 0.000 0.334 73 W C 0.997 177.535 176.519 0.032 0.000 1.051 73 W CA -0.450 56.931 57.345 0.060 0.000 1.224 73 W CB 1.289 30.772 29.460 0.038 0.000 1.405 73 W HN 0.672 nan 8.180 nan 0.000 0.513 74 D N 1.310 121.854 120.400 0.239 0.000 2.149 74 D HA -0.170 4.476 4.640 0.011 0.000 0.198 74 D C 0.115 176.488 176.300 0.121 0.000 0.990 74 D CA 1.856 55.938 54.000 0.137 0.000 0.839 74 D CB 0.227 41.093 40.800 0.111 0.000 0.948 74 D HN 0.485 nan 8.370 nan 0.000 0.460 75 N N -2.552 116.239 118.700 0.151 0.000 2.927 75 N HA 0.113 4.859 4.740 0.011 0.000 0.248 75 N C -0.132 175.388 175.510 0.015 0.000 1.443 75 N CA -0.782 52.309 53.050 0.068 0.000 0.870 75 N CB 0.669 39.179 38.487 0.038 0.000 1.444 75 N HN -0.096 nan 8.380 nan 0.000 0.519 76 L N 0.437 121.612 121.223 -0.081 0.000 2.046 76 L HA 0.264 4.611 4.340 0.011 0.000 0.208 76 L C 2.005 178.624 176.870 -0.418 0.000 1.077 76 L CA 2.458 57.141 54.840 -0.263 0.000 0.747 76 L CB -1.002 40.892 42.059 -0.276 0.000 0.896 76 L HN 0.926 nan 8.230 nan 0.000 0.432 77 G N -0.734 107.928 108.800 -0.229 0.000 2.422 77 G HA2 -0.081 3.886 3.960 0.011 0.000 0.218 77 G HA3 -0.081 3.886 3.960 0.011 0.000 0.218 77 G C 0.923 175.759 174.900 -0.106 0.000 1.146 77 G CA 0.578 45.591 45.100 -0.145 0.000 0.769 77 G HN 0.681 nan 8.290 nan 0.000 0.547 81 T N 0.363 114.911 114.554 -0.010 0.000 2.684 81 T HA -0.235 4.121 4.350 0.011 0.000 0.267 81 T C 1.652 176.330 174.700 -0.035 0.000 1.036 81 T CA 2.166 64.256 62.100 -0.016 0.000 1.148 81 T CB -0.369 68.501 68.868 0.004 0.000 0.863 81 T HN 0.379 nan 8.240 nan 0.000 0.436 82 H N 1.116 120.060 119.070 -0.210 0.000 2.319 82 H HA 0.048 4.610 4.556 0.010 0.000 0.299 82 H C 1.973 177.246 175.328 -0.092 0.000 1.092 82 H CA 1.416 57.365 56.048 -0.164 0.000 1.302 82 H CB -0.632 28.884 29.762 -0.410 0.000 1.373 82 H HN 0.260 nan 8.280 nan 0.000 0.497 83 L N -0.249 120.838 121.223 -0.226 0.000 2.265 83 L HA -0.082 4.264 4.340 0.011 0.000 0.215 83 L C 2.488 179.255 176.870 -0.172 0.000 1.117 83 L CA 0.888 55.600 54.840 -0.214 0.000 0.782 83 L CB -0.391 41.621 42.059 -0.079 0.000 0.914 83 L HN 0.469 nan 8.230 nan 0.000 0.441 84 A N -0.691 122.049 122.820 -0.133 0.000 2.218 84 A HA 0.195 4.521 4.320 0.011 0.000 0.209 84 A C 1.054 178.585 177.584 -0.088 0.000 1.168 84 A CA -0.174 51.806 52.037 -0.096 0.000 0.804 84 A CB -0.174 18.786 19.000 -0.067 0.000 0.834 84 A HN 0.202 nan 8.150 nan 0.000 0.482 85 L N 0.466 121.619 121.223 -0.116 0.000 2.461 85 L HA 0.100 4.447 4.340 0.011 0.000 0.272 85 L C -1.092 175.737 176.870 -0.068 0.000 1.197 85 L CA -1.413 53.379 54.840 -0.081 0.000 0.836 85 L CB 0.533 42.541 42.059 -0.085 0.000 1.105 85 L HN 0.116 nan 8.230 nan 0.000 0.477 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.353 178.639 177.300 -0.023 0.000 1.149 86 P CA 1.202 64.285 63.100 -0.028 0.000 0.817 86 P CB 0.121 31.812 31.700 -0.015 0.000 0.785 87 G N 0.053 108.842 108.800 -0.018 0.000 2.432 87 G HA2 -0.182 3.785 3.960 0.011 0.000 0.219 87 G HA3 -0.182 3.785 3.960 0.011 0.000 0.219 87 G C 1.647 176.541 174.900 -0.011 0.000 1.135 87 G CA 0.514 45.615 45.100 0.002 0.000 0.767 87 G HN 0.180 nan 8.290 nan 0.000 0.550 88 V N 0.814 120.691 119.914 -0.062 0.000 2.379 88 V HA -0.139 3.987 4.120 0.011 0.000 0.245 88 V C 3.124 179.191 176.094 -0.045 0.000 1.044 88 V CA 2.239 64.490 62.300 -0.083 0.000 1.036 88 V CB -0.768 30.921 31.823 -0.223 0.000 0.664 88 V HN 0.361 nan 8.190 nan 0.000 0.453 89 T N -0.377 114.149 114.554 -0.047 0.000 2.720 89 T HA -0.272 4.084 4.350 0.011 0.000 0.268 89 T C 1.932 176.625 174.700 -0.011 0.000 1.037 89 T CA 1.733 63.815 62.100 -0.029 0.000 1.144 89 T CB -0.249 68.602 68.868 -0.030 0.000 0.864 89 T HN 0.537 nan 8.240 nan 0.000 0.444 90 Q N 0.484 120.280 119.800 -0.008 0.000 2.124 90 Q HA 0.026 4.372 4.340 0.011 0.000 0.202 90 Q C 2.713 178.719 176.000 0.010 0.000 0.977 90 Q CA 1.323 57.127 55.803 0.002 0.000 0.850 90 Q CB -0.299 28.439 28.738 0.000 0.000 0.901 90 Q HN 0.555 nan 8.270 nan 0.000 0.429 91 A N 0.849 123.678 122.820 0.015 0.000 1.902 91 A HA -0.172 4.154 4.320 0.011 0.000 0.217 91 A C 2.031 179.628 177.584 0.021 0.000 1.181 91 A CA 1.116 53.169 52.037 0.026 0.000 0.623 91 A CB -0.601 18.428 19.000 0.048 0.000 0.818 91 A HN 0.307 nan 8.150 nan 0.000 0.443 92 I N -0.020 120.558 120.570 0.014 0.000 2.226 92 I HA -0.249 3.927 4.170 0.011 0.000 0.245 92 I C 1.796 177.917 176.117 0.007 0.000 1.100 92 I CA 1.534 62.838 61.300 0.007 0.000 1.374 92 I CB -0.474 37.525 38.000 -0.002 0.000 1.057 92 I HN 0.238 nan 8.210 nan 0.000 0.413 93 D N 1.104 121.517 120.400 0.023 0.000 2.144 93 D HA -0.144 4.502 4.640 0.011 0.000 0.199 93 D C 2.254 178.620 176.300 0.109 0.000 0.984 93 D CA 1.478 55.516 54.000 0.064 0.000 0.834 93 D CB -0.232 40.611 40.800 0.071 0.000 0.955 93 D HN 0.348 nan 8.370 nan 0.000 0.465 94 A N 0.654 123.510 122.820 0.061 0.000 1.933 94 A HA -0.132 4.195 4.320 0.011 0.000 0.218 94 A C 2.341 179.939 177.584 0.023 0.000 1.175 94 A CA 0.903 52.971 52.037 0.051 0.000 0.628 94 A CB -0.768 18.242 19.000 0.017 0.000 0.814 94 A HN 0.222 nan 8.150 nan 0.000 0.444 95 L N -0.821 120.399 121.223 -0.004 0.000 2.083 95 L HA -0.211 4.135 4.340 0.011 0.000 0.209 95 L C 2.550 179.365 176.870 -0.092 0.000 1.083 95 L CA 1.662 56.479 54.840 -0.039 0.000 0.752 95 L CB -0.454 41.589 42.059 -0.028 0.000 0.899 95 L HN 0.375 nan 8.230 nan 0.000 0.433 96 K N -0.907 119.424 120.400 -0.115 0.000 2.097 96 K HA -0.138 4.189 4.320 0.011 0.000 0.206 96 K C 1.796 178.153 176.600 -0.405 0.000 1.049 96 K CA 0.968 57.097 56.287 -0.264 0.000 0.933 96 K CB -0.116 32.188 32.500 -0.326 0.000 0.717 96 K HN 0.431 nan 8.250 nan 0.000 0.442 97 H N -0.204 118.800 119.070 -0.109 0.000 2.539 97 H HA 0.097 4.661 4.556 0.013 0.000 0.267 97 H C 1.192 176.370 175.328 -0.250 0.000 0.982 97 H CA 0.565 56.530 56.048 -0.138 0.000 1.146 97 H CB 0.351 30.057 29.762 -0.094 0.000 1.382 97 H HN 0.104 nan 8.280 nan 0.000 0.577 98 L N -0.029 121.054 121.223 -0.234 0.000 2.700 98 L HA 0.085 4.432 4.340 0.011 0.000 0.234 98 L C -0.018 176.508 176.870 -0.573 0.000 1.156 98 L CA -0.030 54.521 54.840 -0.481 0.000 0.946 98 L CB -0.121 41.827 42.059 -0.186 0.000 1.216 98 L HN 0.140 nan 8.230 nan 0.000 0.493 99 N N -1.340 117.134 118.700 -0.377 0.000 2.741 99 N HA -0.157 4.589 4.740 0.011 0.000 0.250 99 N C -0.333 175.104 175.510 -0.122 0.000 1.115 99 N CA 0.214 53.129 53.050 -0.225 0.000 0.724 99 N CB -1.247 37.136 38.487 -0.174 0.000 1.090 99 N HN 0.020 nan 8.380 nan 0.000 0.558 100 V N 0.970 120.813 119.914 -0.117 0.000 2.427 100 V HA 0.233 4.360 4.120 0.011 0.000 0.268 100 V C 1.531 177.588 176.094 -0.062 0.000 1.046 100 V CA 0.864 63.127 62.300 -0.062 0.000 0.970 100 V CB 1.178 32.976 31.823 -0.041 0.000 1.001 100 V HN 0.469 nan 8.190 nan 0.000 0.476 101 T N -1.264 113.264 114.554 -0.044 0.000 3.040 101 T HA 0.082 4.439 4.350 0.011 0.000 0.266 101 T C 0.581 175.267 174.700 -0.023 0.000 1.005 101 T CA 0.273 62.349 62.100 -0.039 0.000 0.906 101 T CB 0.012 68.860 68.868 -0.034 0.000 1.082 101 T HN 0.678 nan 8.240 nan 0.000 0.531 102 D N 0.905 121.294 120.400 -0.018 0.000 2.538 102 D HA 0.193 4.840 4.640 0.011 0.000 0.231 102 D C 0.323 176.625 176.300 0.002 0.000 1.229 102 D CA -0.676 53.321 54.000 -0.006 0.000 0.828 102 D CB -0.310 40.485 40.800 -0.008 0.000 1.035 102 D HN 0.322 nan 8.370 nan 0.000 0.495 103 L N 1.210 122.433 121.223 0.000 0.000 2.513 103 L HA 0.238 4.585 4.340 0.011 0.000 0.272 103 L C -0.127 176.750 176.870 0.012 0.000 1.187 103 L CA 0.676 55.521 54.840 0.009 0.000 0.895 103 L CB 0.223 42.286 42.059 0.008 0.000 1.147 103 L HN 0.074 nan 8.230 nan 0.000 0.483 104 K N 6.046 126.455 120.400 0.015 0.000 2.507 104 K HA 0.594 4.921 4.320 0.011 0.000 0.251 104 K C -1.666 174.945 176.600 0.018 0.000 0.943 104 K CA -0.531 55.769 56.287 0.022 0.000 0.794 104 K CB 1.043 33.566 32.500 0.037 0.000 1.188 104 K HN 0.668 nan 8.250 nan 0.000 0.428 105 I N 3.186 123.771 120.570 0.025 0.000 2.466 105 I HA 0.304 4.480 4.170 0.011 0.000 0.289 105 I C -0.849 175.284 176.117 0.026 0.000 1.026 105 I CA -0.780 60.539 61.300 0.032 0.000 1.078 105 I CB 2.403 40.429 38.000 0.044 0.000 1.249 105 I HN 0.537 nan 8.210 nan 0.000 0.429 106 T N 4.589 119.169 114.554 0.043 0.000 2.848 106 T HA 0.747 5.103 4.350 0.011 0.000 0.285 106 T C -0.377 174.235 174.700 -0.147 0.000 0.995 106 T CA -0.600 61.454 62.100 -0.076 0.000 0.970 106 T CB 2.009 70.849 68.868 -0.046 0.000 0.976 106 T HN 0.665 nan 8.240 nan 0.000 0.441 107 A N 2.623 125.261 122.820 -0.303 0.000 2.354 107 A HA 0.926 5.253 4.320 0.011 0.000 0.321 107 A C -1.764 175.525 177.584 -0.491 0.000 1.125 107 A CA -0.793 51.121 52.037 -0.205 0.000 0.799 107 A CB 1.029 20.014 19.000 -0.024 0.000 1.293 107 A HN 0.813 nan 8.150 nan 0.000 0.452 108 Y N -0.096 120.246 120.300 0.070 0.000 2.479 108 Y HA 0.341 4.896 4.550 0.009 0.000 0.338 108 Y C -0.010 175.907 175.900 0.029 0.000 1.055 108 Y CA -0.696 57.428 58.100 0.041 0.000 1.023 108 Y CB 1.704 40.181 38.460 0.029 0.000 1.287 108 Y HN 0.685 nan 8.280 nan 0.000 0.447 109 E N 2.002 122.295 120.200 0.154 0.000 2.344 109 E HA 0.516 4.873 4.350 0.011 0.000 0.270 109 E C -0.607 176.039 176.600 0.077 0.000 1.021 109 E CA -0.367 56.086 56.400 0.089 0.000 0.887 109 E CB 1.065 30.796 29.700 0.053 0.000 0.997 109 E HN 0.637 nan 8.360 nan 0.000 0.429 110 A N 3.003 125.846 122.820 0.037 0.000 2.305 110 A HA 0.613 4.940 4.320 0.011 0.000 0.322 110 A C 0.438 178.014 177.584 -0.013 0.000 1.187 110 A CA -0.223 51.812 52.037 -0.004 0.000 0.825 110 A CB 1.317 20.284 19.000 -0.055 0.000 1.164 110 A HN 0.667 nan 8.150 nan 0.000 0.498 111 G N 0.571 109.360 108.800 -0.019 0.000 2.489 111 G HA2 0.451 4.418 3.960 0.011 0.000 0.271 111 G HA3 0.451 4.418 3.960 0.011 0.000 0.271 111 G C 0.162 175.046 174.900 -0.026 0.000 1.427 111 G CA -0.110 44.980 45.100 -0.018 0.000 1.057 111 G HN 0.988 nan 8.290 nan 0.000 0.532 112 E N -0.675 119.513 120.200 -0.021 0.000 2.398 112 E HA 0.435 4.792 4.350 0.011 0.000 0.263 112 E C 0.280 176.864 176.600 -0.027 0.000 1.046 112 E CA -0.317 56.070 56.400 -0.022 0.000 0.908 112 E CB 0.746 30.437 29.700 -0.015 0.000 0.963 112 E HN 0.507 nan 8.360 nan 0.000 0.431 113 A N 3.886 126.690 122.820 -0.027 0.000 2.540 113 A HA 0.208 4.535 4.320 0.011 0.000 0.239 113 A C 0.004 177.576 177.584 -0.020 0.000 1.061 113 A CA -0.063 51.958 52.037 -0.027 0.000 0.758 113 A CB -0.275 18.713 19.000 -0.020 0.000 0.991 113 A HN 0.618 nan 8.150 nan 0.000 0.502 114 I N 3.464 124.021 120.570 -0.021 0.000 2.390 114 I HA 0.149 4.326 4.170 0.011 0.000 0.283 114 I C -0.370 175.738 176.117 -0.014 0.000 1.016 114 I CA -0.629 60.661 61.300 -0.018 0.000 1.151 114 I CB 1.070 39.057 38.000 -0.021 0.000 1.293 114 I HN 0.527 nan 8.210 nan 0.000 0.458 115 N N 6.838 125.532 118.700 -0.011 0.000 2.452 115 N HA 0.269 5.016 4.740 0.011 0.000 0.266 115 N C -0.140 175.365 175.510 -0.008 0.000 1.175 115 N CA 0.069 53.114 53.050 -0.008 0.000 0.945 115 N CB 1.319 39.803 38.487 -0.006 0.000 1.063 115 N HN 0.379 nan 8.380 nan 0.000 0.472 118 G N 0.000 108.798 108.800 -0.003 0.000 5.446 118 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 118 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 118 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925