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 1hiw_1_B DATA FIRST_RESID 7 DATA SEQUENCE VLSGGELDKW EKIRLRPGGK KQYKLKHIVW ASRELERFAV NPGLLETSEG DATA SEQUENCE CRQILGQLQP SLQTGSEELR SLYNTIAVLY CVHQRIDVKD TKEALDKIEE DATA SEQUENCE EQNKSKKKAQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.083 176.094 -0.018 0.000 1.182 7 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 7 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 8 L N 2.476 123.616 121.223 -0.138 0.000 2.322 8 L HA 0.671 5.012 4.340 0.001 0.000 0.281 8 L C 0.379 177.187 176.870 -0.104 0.000 1.014 8 L CA -0.351 54.373 54.840 -0.194 0.000 0.815 8 L CB 1.907 43.789 42.059 -0.296 0.000 1.247 8 L HN 0.558 nan 8.230 nan 0.000 0.421 9 S N 1.697 117.350 115.700 -0.078 0.000 2.568 9 S HA 0.229 4.699 4.470 0.001 0.000 0.282 9 S C 0.626 175.198 174.600 -0.046 0.000 1.338 9 S CA -0.371 57.801 58.200 -0.048 0.000 1.045 9 S CB 1.038 64.219 63.200 -0.031 0.000 0.873 9 S HN 0.755 nan 8.310 nan 0.000 0.516 10 G N 1.071 109.857 108.800 -0.024 0.000 2.647 10 G HA2 0.428 4.389 3.960 0.001 0.000 0.234 10 G HA3 0.428 4.389 3.960 0.001 0.000 0.234 10 G C 1.141 176.039 174.900 -0.004 0.000 1.252 10 G CA -0.163 44.933 45.100 -0.007 0.000 0.846 10 G HN 2.044 nan 8.290 nan 0.000 0.589 11 G N 0.505 109.311 108.800 0.010 0.000 5.155 11 G HA2 -0.390 3.570 3.960 0.001 0.000 0.239 11 G HA3 -0.390 3.570 3.960 0.001 0.000 0.239 11 G C 1.337 176.245 174.900 0.013 0.000 1.409 11 G CA 1.108 46.215 45.100 0.011 0.000 0.927 11 G HN 0.828 nan 8.290 nan 0.000 0.710 12 E N 0.034 120.225 120.200 -0.014 0.000 2.147 12 E HA -0.114 4.236 4.350 0.001 0.000 0.199 12 E C 2.387 178.990 176.600 0.005 0.000 1.005 12 E CA 1.475 57.850 56.400 -0.041 0.000 0.810 12 E CB -0.133 29.493 29.700 -0.123 0.000 0.736 12 E HN 0.476 nan 8.360 nan 0.000 0.460 13 L N 0.491 121.723 121.223 0.015 0.000 2.375 13 L HA -0.058 4.282 4.340 0.001 0.000 0.215 13 L C 1.066 178.032 176.870 0.160 0.000 1.108 13 L CA 1.311 56.200 54.840 0.082 0.000 0.830 13 L CB -0.388 41.679 42.059 0.013 0.000 0.959 13 L HN 0.060 nan 8.230 nan 0.000 0.457 14 D N 0.817 121.276 120.400 0.098 0.000 2.084 14 D HA -0.176 4.465 4.640 0.001 0.000 0.196 14 D C 2.032 178.394 176.300 0.103 0.000 0.985 14 D CA 1.209 55.261 54.000 0.088 0.000 0.826 14 D CB 0.099 40.929 40.800 0.051 0.000 0.978 14 D HN 0.359 nan 8.370 nan 0.000 0.456 15 K N 0.543 121.002 120.400 0.099 0.000 2.015 15 K HA -0.222 4.099 4.320 0.001 0.000 0.220 15 K C 2.227 178.919 176.600 0.153 0.000 1.055 15 K CA 1.258 57.608 56.287 0.103 0.000 0.951 15 K CB -0.854 31.704 32.500 0.096 0.000 0.725 15 K HN 0.346 nan 8.250 nan 0.000 0.449 16 W N 2.375 123.692 121.300 0.029 0.000 2.292 16 W HA -0.251 4.409 4.660 0.000 0.000 0.304 16 W C 1.212 177.822 176.519 0.152 0.000 1.228 16 W CA 1.762 59.150 57.345 0.071 0.000 1.241 16 W CB -0.039 29.434 29.460 0.021 0.000 1.142 16 W HN 0.290 nan 8.180 nan 0.000 0.520 17 E N -0.490 119.817 120.200 0.178 0.000 2.481 17 E HA -0.094 4.256 4.350 0.001 0.000 0.195 17 E C 1.585 178.197 176.600 0.020 0.000 1.047 17 E CA 0.484 56.948 56.400 0.107 0.000 0.867 17 E CB 0.123 29.917 29.700 0.155 0.000 0.858 17 E HN 0.327 nan 8.360 nan 0.000 0.513 18 K N 0.004 120.406 120.400 0.003 0.000 2.354 18 K HA 0.207 4.527 4.320 0.001 0.000 0.194 18 K C 0.493 177.053 176.600 -0.067 0.000 1.038 18 K CA -0.020 56.252 56.287 -0.025 0.000 1.052 18 K CB 0.860 33.358 32.500 -0.004 0.000 0.861 18 K HN -0.004 nan 8.250 nan 0.000 0.535 19 I N 3.516 124.033 120.570 -0.088 0.000 2.588 19 I HA 0.017 4.187 4.170 0.001 0.000 0.283 19 I C 0.231 176.180 176.117 -0.280 0.000 1.119 19 I CA -0.203 61.030 61.300 -0.111 0.000 1.419 19 I CB 0.477 38.468 38.000 -0.015 0.000 1.394 19 I HN 0.062 nan 8.210 nan 0.000 0.562 20 R N 5.182 125.525 120.500 -0.262 0.000 2.410 20 R HA 0.266 4.607 4.340 0.001 0.000 0.288 20 R C 0.453 176.459 176.300 -0.490 0.000 1.051 20 R CA -0.971 54.931 56.100 -0.330 0.000 1.021 20 R CB 0.841 31.029 30.300 -0.186 0.000 1.032 20 R HN 0.400 nan 8.270 nan 0.000 0.481 21 L N 1.273 122.162 121.223 -0.557 0.000 1.990 21 L HA -0.131 4.210 4.340 0.001 0.000 0.213 21 L C 0.906 177.619 176.870 -0.263 0.000 1.072 21 L CA 1.852 56.377 54.840 -0.525 0.000 0.755 21 L CB -0.794 41.036 42.059 -0.382 0.000 0.889 21 L HN 0.496 nan 8.230 nan 0.000 0.432 22 R N -0.766 119.620 120.500 -0.191 0.000 2.410 22 R HA 0.187 4.528 4.340 0.001 0.000 0.288 22 R C -1.336 174.911 176.300 -0.088 0.000 1.051 22 R CA -2.186 53.847 56.100 -0.111 0.000 1.021 22 R CB -0.156 30.090 30.300 -0.091 0.000 1.032 22 R HN -0.132 nan 8.270 nan 0.000 0.481 23 P HA -0.269 nan 4.420 nan 0.000 0.235 23 P C 0.177 177.454 177.300 -0.039 0.000 1.116 23 P CA 2.332 65.413 63.100 -0.032 0.000 0.991 23 P CB 0.217 31.905 31.700 -0.021 0.000 0.764 24 G N -2.538 106.234 108.800 -0.046 0.000 5.102 24 G HA2 0.480 4.441 3.960 0.001 0.000 0.212 24 G HA3 0.480 4.441 3.960 0.001 0.000 0.212 24 G C 0.092 174.961 174.900 -0.053 0.000 0.832 24 G CA 0.211 45.283 45.100 -0.045 0.000 0.718 24 G HN 0.516 nan 8.290 nan 0.000 0.506 25 G N -0.270 108.487 108.800 -0.071 0.000 2.601 25 G HA2 0.504 4.464 3.960 0.001 0.000 0.317 25 G HA3 0.504 4.464 3.960 0.001 0.000 0.317 25 G C 0.659 175.511 174.900 -0.081 0.000 1.246 25 G CA -0.615 44.441 45.100 -0.073 0.000 1.012 25 G HN 0.155 nan 8.290 nan 0.000 0.494 26 K N -0.473 119.883 120.400 -0.073 0.000 2.076 26 K HA 0.049 4.370 4.320 0.001 0.000 0.204 26 K C 1.072 177.621 176.600 -0.084 0.000 1.051 26 K CA 0.612 56.858 56.287 -0.067 0.000 0.949 26 K CB 0.030 32.500 32.500 -0.051 0.000 0.726 26 K HN 0.199 nan 8.250 nan 0.000 0.443 27 K N 1.559 121.899 120.400 -0.100 0.000 2.258 27 K HA 0.081 4.402 4.320 0.001 0.000 0.264 27 K C -0.003 176.487 176.600 -0.183 0.000 1.007 27 K CA 0.417 56.635 56.287 -0.114 0.000 0.941 27 K CB 0.842 33.280 32.500 -0.104 0.000 0.966 27 K HN 0.075 nan 8.250 nan 0.000 0.480 28 Q N 0.430 120.126 119.800 -0.173 0.000 2.892 28 Q HA 0.280 4.621 4.340 0.001 0.000 0.307 28 Q C -1.367 174.497 176.000 -0.226 0.000 1.039 28 Q CA -0.917 54.734 55.803 -0.254 0.000 0.792 28 Q CB 0.934 29.584 28.738 -0.146 0.000 1.504 28 Q HN 0.367 nan 8.270 nan 0.000 0.487 29 Y N 1.570 121.761 120.300 -0.183 0.000 2.600 29 Y HA 0.185 4.736 4.550 0.001 0.000 0.351 29 Y C -0.237 175.675 175.900 0.019 0.000 1.042 29 Y CA -0.473 57.502 58.100 -0.209 0.000 1.333 29 Y CB -0.140 37.649 38.460 -1.118 0.000 1.172 29 Y HN 0.242 nan 8.280 nan 0.000 0.517 30 K N 1.991 122.572 120.400 0.302 0.000 2.336 30 K HA -0.018 4.303 4.320 0.001 0.000 0.262 30 K C 1.079 177.874 176.600 0.324 0.000 0.992 30 K CA -0.169 56.171 56.287 0.088 0.000 0.927 30 K CB 0.338 32.649 32.500 -0.314 0.000 0.956 30 K HN 0.528 nan 8.250 nan 0.000 0.495 31 L N 3.117 124.467 121.223 0.212 0.000 2.081 31 L HA -0.246 4.095 4.340 0.001 0.000 0.212 31 L C 1.863 178.793 176.870 0.101 0.000 1.080 31 L CA 1.893 56.825 54.840 0.153 0.000 0.754 31 L CB -0.627 41.477 42.059 0.074 0.000 0.893 31 L HN 0.788 nan 8.230 nan 0.000 0.433 32 K N -1.936 118.464 120.400 0.000 0.000 2.286 32 K HA -0.236 4.085 4.320 0.001 0.000 0.203 32 K C 1.659 178.316 176.600 0.095 0.000 1.045 32 K CA 2.111 58.388 56.287 -0.017 0.000 0.935 32 K CB -0.641 31.791 32.500 -0.112 0.000 0.737 32 K HN 0.548 nan 8.250 nan 0.000 0.460 33 H N 0.181 119.447 119.070 0.327 0.000 2.448 33 H HA 0.095 4.652 4.556 0.001 0.000 0.292 33 H C 1.938 177.511 175.328 0.408 0.000 1.035 33 H CA 1.027 57.321 56.048 0.410 0.000 1.349 33 H CB 0.019 30.088 29.762 0.511 0.000 1.425 33 H HN 0.078 nan 8.280 nan 0.000 0.539 34 I N 0.302 121.075 120.570 0.339 0.000 2.142 34 I HA -0.251 3.920 4.170 0.001 0.000 0.240 34 I C 2.172 178.347 176.117 0.097 0.000 1.078 34 I CA 0.873 62.218 61.300 0.075 0.000 1.343 34 I CB -0.439 37.455 38.000 -0.177 0.000 1.046 34 I HN 0.063 nan 8.210 nan 0.000 0.405 35 V N 0.012 119.989 119.914 0.106 0.000 2.282 35 V HA -0.325 3.795 4.120 0.001 0.000 0.249 35 V C 2.207 178.384 176.094 0.138 0.000 1.057 35 V CA 2.325 64.679 62.300 0.090 0.000 1.032 35 V CB -1.085 30.788 31.823 0.084 0.000 0.645 35 V HN 0.681 nan 8.190 nan 0.000 0.447 36 W N 1.113 122.455 121.300 0.070 0.000 2.335 36 W HA -0.217 4.443 4.660 0.001 0.000 0.311 36 W C 2.487 179.046 176.519 0.067 0.000 1.213 36 W CA 2.316 59.708 57.345 0.079 0.000 1.274 36 W CB -0.424 29.123 29.460 0.146 0.000 1.148 36 W HN 0.197 nan 8.180 nan 0.000 0.498 37 A N -0.390 122.530 122.820 0.167 0.000 1.933 37 A HA -0.194 4.126 4.320 0.001 0.000 0.218 37 A C 2.070 179.555 177.584 -0.164 0.000 1.175 37 A CA 2.190 54.195 52.037 -0.054 0.000 0.628 37 A CB -1.238 17.855 19.000 0.156 0.000 0.814 37 A HN 0.290 nan 8.150 nan 0.000 0.444 38 S N -0.623 115.025 115.700 -0.088 0.000 2.355 38 S HA -0.114 4.356 4.470 0.001 0.000 0.222 38 S C 2.063 176.578 174.600 -0.141 0.000 1.031 38 S CA 1.191 59.337 58.200 -0.091 0.000 0.993 38 S CB -0.262 62.907 63.200 -0.052 0.000 0.859 38 S HN 0.628 nan 8.310 nan 0.000 0.453 39 R N 0.850 121.243 120.500 -0.178 0.000 2.189 39 R HA 0.071 4.412 4.340 0.001 0.000 0.218 39 R C 1.907 178.001 176.300 -0.343 0.000 1.074 39 R CA 0.621 56.597 56.100 -0.208 0.000 0.991 39 R CB -0.144 30.064 30.300 -0.154 0.000 0.883 39 R HN 0.335 nan 8.270 nan 0.000 0.457 40 E N 1.273 121.164 120.200 -0.515 0.000 2.028 40 E HA -0.063 4.288 4.350 0.001 0.000 0.190 40 E C 2.211 178.537 176.600 -0.456 0.000 0.984 40 E CA 0.703 56.695 56.400 -0.679 0.000 0.800 40 E CB -0.170 28.979 29.700 -0.918 0.000 0.758 40 E HN 0.255 nan 8.360 nan 0.000 0.448 41 L N 1.268 122.376 121.223 -0.191 0.000 2.021 41 L HA -0.258 4.082 4.340 0.001 0.000 0.215 41 L C 2.560 179.416 176.870 -0.024 0.000 1.074 41 L CA 2.158 56.995 54.840 -0.005 0.000 0.760 41 L CB -0.760 41.286 42.059 -0.022 0.000 0.889 41 L HN 0.296 nan 8.230 nan 0.000 0.433 42 E N -0.243 119.901 120.200 -0.094 0.000 2.216 42 E HA -0.191 4.160 4.350 0.001 0.000 0.192 42 E C 2.179 178.718 176.600 -0.101 0.000 0.988 42 E CA 0.381 56.738 56.400 -0.072 0.000 0.834 42 E CB -0.183 29.472 29.700 -0.075 0.000 0.772 42 E HN 0.432 nan 8.360 nan 0.000 0.479 43 R N -0.001 120.369 120.500 -0.216 0.000 2.081 43 R HA -0.066 4.274 4.340 0.001 0.000 0.235 43 R C 0.954 177.127 176.300 -0.212 0.000 1.131 43 R CA 1.344 57.268 56.100 -0.294 0.000 0.960 43 R CB -0.212 29.781 30.300 -0.510 0.000 0.856 43 R HN 0.202 nan 8.270 nan 0.000 0.436 44 F N 0.518 120.426 119.950 -0.070 0.000 2.696 44 F HA 0.275 4.803 4.527 0.001 0.000 0.296 44 F C 1.177 176.952 175.800 -0.041 0.000 1.181 44 F CA -0.303 57.667 58.000 -0.050 0.000 1.411 44 F CB -0.490 38.478 39.000 -0.053 0.000 1.014 44 F HN 0.017 nan 8.300 nan 0.000 0.512 45 A N -0.764 122.120 122.820 0.107 0.000 2.711 45 A HA -0.235 4.086 4.320 0.001 0.000 0.304 45 A C 0.548 178.160 177.584 0.046 0.000 1.495 45 A CA 0.855 52.923 52.037 0.052 0.000 0.971 45 A CB -2.505 16.520 19.000 0.040 0.000 0.935 45 A HN 0.109 nan 8.150 nan 0.000 0.526 46 V N 0.181 120.134 119.914 0.066 0.000 2.785 46 V HA 0.305 4.425 4.120 0.001 0.000 0.300 46 V C 0.886 176.985 176.094 0.010 0.000 1.062 46 V CA -0.340 61.982 62.300 0.036 0.000 1.029 46 V CB 1.401 33.254 31.823 0.050 0.000 1.024 46 V HN 0.641 nan 8.190 nan 0.000 0.477 47 N N 4.833 123.530 118.700 -0.004 0.000 2.452 47 N HA 0.163 4.903 4.740 0.001 0.000 0.266 47 N C -1.358 174.139 175.510 -0.022 0.000 1.175 47 N CA -1.752 51.289 53.050 -0.015 0.000 0.945 47 N CB 1.340 39.816 38.487 -0.018 0.000 1.063 47 N HN 0.315 nan 8.380 nan 0.000 0.472 48 P HA 0.021 nan 4.420 nan 0.000 0.220 48 P C 1.162 178.441 177.300 -0.036 0.000 1.152 48 P CA 0.750 63.828 63.100 -0.036 0.000 0.812 48 P CB -0.051 31.625 31.700 -0.041 0.000 0.792 49 G N 0.744 109.524 108.800 -0.032 0.000 2.537 49 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 49 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 49 G C 1.528 176.403 174.900 -0.043 0.000 1.111 49 G CA 0.372 45.452 45.100 -0.034 0.000 0.748 49 G HN 0.247 nan 8.290 nan 0.000 0.564 50 L N -0.194 121.003 121.223 -0.044 0.000 2.275 50 L HA 0.071 4.412 4.340 0.001 0.000 0.215 50 L C 2.513 179.338 176.870 -0.075 0.000 1.119 50 L CA 0.245 55.051 54.840 -0.056 0.000 0.790 50 L CB -0.196 41.835 42.059 -0.047 0.000 0.919 50 L HN 0.195 nan 8.230 nan 0.000 0.443 51 L N -0.384 120.805 121.223 -0.058 0.000 2.549 51 L HA -0.147 4.193 4.340 0.001 0.000 0.229 51 L C 1.791 178.634 176.870 -0.045 0.000 1.158 51 L CA 0.830 55.642 54.840 -0.046 0.000 0.842 51 L CB -0.404 41.635 42.059 -0.034 0.000 0.952 51 L HN 0.370 nan 8.230 nan 0.000 0.452 52 E N -0.874 119.276 120.200 -0.083 0.000 2.478 52 E HA -0.013 4.338 4.350 0.001 0.000 0.194 52 E C 0.799 177.249 176.600 -0.250 0.000 1.045 52 E CA 0.186 56.548 56.400 -0.064 0.000 0.868 52 E CB 0.413 30.094 29.700 -0.032 0.000 0.885 52 E HN 0.287 nan 8.360 nan 0.000 0.505 53 T N -2.530 111.780 114.554 -0.406 0.000 2.883 53 T HA 0.261 4.611 4.350 0.001 0.000 0.301 53 T C 0.664 175.109 174.700 -0.425 0.000 1.158 53 T CA -0.649 61.221 62.100 -0.382 0.000 1.007 53 T CB 1.881 70.652 68.868 -0.161 0.000 1.186 53 T HN -0.187 nan 8.240 nan 0.000 0.499 54 S N 1.045 116.586 115.700 -0.265 0.000 2.362 54 S HA -0.021 4.449 4.470 0.001 0.000 0.221 54 S C 1.755 176.407 174.600 0.087 0.000 1.032 54 S CA 1.336 59.511 58.200 -0.042 0.000 0.973 54 S CB -0.456 62.742 63.200 -0.004 0.000 0.849 54 S HN 0.915 nan 8.310 nan 0.000 0.465 55 E N 1.725 121.937 120.200 0.020 0.000 2.077 55 E HA -0.088 4.263 4.350 0.001 0.000 0.193 55 E C 2.049 178.632 176.600 -0.028 0.000 0.989 55 E CA 1.511 57.917 56.400 0.011 0.000 0.800 55 E CB -0.908 28.790 29.700 -0.004 0.000 0.746 55 E HN 0.376 nan 8.360 nan 0.000 0.452 56 G N 0.522 109.288 108.800 -0.056 0.000 2.586 56 G HA2 -0.370 3.591 3.960 0.001 0.000 0.218 56 G HA3 -0.370 3.591 3.960 0.001 0.000 0.218 56 G C 1.829 176.688 174.900 -0.068 0.000 1.216 56 G CA 1.236 46.295 45.100 -0.068 0.000 0.786 56 G HN 0.489 nan 8.290 nan 0.000 0.583 57 C N -0.041 119.221 119.300 -0.063 0.000 2.403 57 C HA 0.023 4.484 4.460 0.001 0.000 0.282 57 C C 2.772 177.680 174.990 -0.138 0.000 1.297 57 C CA 0.871 59.856 59.018 -0.054 0.000 1.785 57 C CB -0.943 26.832 27.740 0.058 0.000 1.963 57 C HN 0.521 nan 8.230 nan 0.000 0.507 58 R N 0.415 120.837 120.500 -0.131 0.000 2.189 58 R HA -0.082 4.258 4.340 0.001 0.000 0.218 58 R C 2.130 178.347 176.300 -0.138 0.000 1.074 58 R CA 1.074 57.042 56.100 -0.220 0.000 0.991 58 R CB -0.127 30.104 30.300 -0.116 0.000 0.883 58 R HN 0.656 nan 8.270 nan 0.000 0.457 59 Q N -0.079 119.666 119.800 -0.091 0.000 2.123 59 Q HA -0.008 4.333 4.340 0.001 0.000 0.196 59 Q C 2.195 178.155 176.000 -0.068 0.000 0.958 59 Q CA 0.907 56.670 55.803 -0.066 0.000 0.841 59 Q CB 0.154 28.864 28.738 -0.048 0.000 0.915 59 Q HN 0.358 nan 8.270 nan 0.000 0.455 60 I N 1.063 121.587 120.570 -0.076 0.000 2.163 60 I HA -0.304 3.867 4.170 0.001 0.000 0.243 60 I C 2.251 178.321 176.117 -0.079 0.000 1.085 60 I CA 1.294 62.552 61.300 -0.069 0.000 1.347 60 I CB -0.415 37.543 38.000 -0.069 0.000 1.044 60 I HN 0.216 nan 8.210 nan 0.000 0.408 61 L N 0.600 121.737 121.223 -0.143 0.000 2.131 61 L HA -0.125 4.215 4.340 0.001 0.000 0.210 61 L C 2.626 179.500 176.870 0.006 0.000 1.092 61 L CA 1.399 56.138 54.840 -0.169 0.000 0.759 61 L CB -0.933 40.918 42.059 -0.348 0.000 0.903 61 L HN 0.329 nan 8.230 nan 0.000 0.435 62 G N -1.496 107.282 108.800 -0.037 0.000 2.421 62 G HA2 -0.175 3.785 3.960 0.001 0.000 0.217 62 G HA3 -0.175 3.785 3.960 0.001 0.000 0.217 62 G C 1.532 176.431 174.900 -0.001 0.000 1.143 62 G CA -0.014 45.081 45.100 -0.009 0.000 0.784 62 G HN 0.260 nan 8.290 nan 0.000 0.541 63 Q N -0.293 119.498 119.800 -0.015 0.000 2.083 63 Q HA 0.117 4.458 4.340 0.001 0.000 0.198 63 Q C 2.651 178.639 176.000 -0.019 0.000 0.969 63 Q CA 0.684 56.473 55.803 -0.023 0.000 0.838 63 Q CB -0.086 28.631 28.738 -0.035 0.000 0.900 63 Q HN 0.465 nan 8.270 nan 0.000 0.436 64 L N 0.271 121.505 121.223 0.018 0.000 2.209 64 L HA -0.100 4.241 4.340 0.001 0.000 0.207 64 L C 2.552 179.467 176.870 0.075 0.000 1.094 64 L CA 0.482 55.348 54.840 0.043 0.000 0.790 64 L CB -0.349 41.788 42.059 0.130 0.000 0.932 64 L HN 0.265 nan 8.230 nan 0.000 0.447 65 Q N 0.770 120.652 119.800 0.137 0.000 2.217 65 Q HA -0.217 4.124 4.340 0.001 0.000 0.209 65 Q C -0.659 175.311 176.000 -0.050 0.000 0.988 65 Q CA 1.771 57.606 55.803 0.052 0.000 0.878 65 Q CB -0.496 28.304 28.738 0.103 0.000 0.909 65 Q HN 0.390 nan 8.270 nan 0.000 0.424 66 P HA 0.029 nan 4.420 nan 0.000 0.231 66 P C 0.245 177.508 177.300 -0.062 0.000 1.168 66 P CA 0.831 63.901 63.100 -0.049 0.000 0.779 66 P CB 0.311 31.989 31.700 -0.037 0.000 0.844 67 S N -1.121 114.536 115.700 -0.072 0.000 2.614 67 S HA 0.217 4.688 4.470 0.001 0.000 0.230 67 S C 1.338 175.890 174.600 -0.079 0.000 0.952 67 S CA -0.111 58.043 58.200 -0.077 0.000 0.949 67 S CB -0.469 62.669 63.200 -0.104 0.000 0.786 67 S HN 0.098 nan 8.310 nan 0.000 0.478 68 L N 0.755 121.917 121.223 -0.101 0.000 2.200 68 L HA 0.089 4.430 4.340 0.001 0.000 0.200 68 L C 2.834 179.642 176.870 -0.103 0.000 1.072 68 L CA 0.760 55.519 54.840 -0.136 0.000 0.787 68 L CB -0.284 41.611 42.059 -0.273 0.000 0.957 68 L HN 0.342 nan 8.230 nan 0.000 0.459 69 Q N 0.159 119.903 119.800 -0.092 0.000 2.020 69 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 69 Q C 1.813 177.787 176.000 -0.042 0.000 0.982 69 Q CA 2.529 58.293 55.803 -0.066 0.000 0.838 69 Q CB -0.090 28.613 28.738 -0.058 0.000 0.899 69 Q HN 0.535 nan 8.270 nan 0.000 0.423 70 T N -1.613 112.919 114.554 -0.037 0.000 3.155 70 T HA 0.121 4.472 4.350 0.001 0.000 0.264 70 T C 0.826 175.516 174.700 -0.015 0.000 1.160 70 T CA 0.348 62.434 62.100 -0.023 0.000 1.075 70 T CB -0.298 68.556 68.868 -0.022 0.000 0.921 70 T HN 0.288 nan 8.240 nan 0.000 0.533 71 G N 1.725 110.511 108.800 -0.023 0.000 2.444 71 G HA2 0.460 4.421 3.960 0.001 0.000 0.268 71 G HA3 0.460 4.421 3.960 0.001 0.000 0.268 71 G C 0.083 174.996 174.900 0.022 0.000 1.203 71 G CA -0.512 44.583 45.100 -0.008 0.000 0.835 71 G HN 0.471 nan 8.290 nan 0.000 0.543 72 S N 0.779 116.510 115.700 0.052 0.000 2.600 72 S HA 0.140 4.610 4.470 0.001 0.000 0.265 72 S C 1.123 175.781 174.600 0.097 0.000 1.325 72 S CA -0.140 58.105 58.200 0.075 0.000 1.002 72 S CB 1.634 64.894 63.200 0.100 0.000 0.921 72 S HN 0.720 nan 8.310 nan 0.000 0.554 73 E N 0.422 120.677 120.200 0.092 0.000 2.147 73 E HA -0.258 4.093 4.350 0.001 0.000 0.199 73 E C 1.901 178.601 176.600 0.166 0.000 1.005 73 E CA 1.590 58.050 56.400 0.100 0.000 0.810 73 E CB -0.084 29.660 29.700 0.072 0.000 0.736 73 E HN 0.863 nan 8.360 nan 0.000 0.460 74 E N 0.244 120.577 120.200 0.223 0.000 2.152 74 E HA -0.157 4.194 4.350 0.001 0.000 0.192 74 E C 2.149 179.012 176.600 0.439 0.000 0.983 74 E CA 0.308 56.932 56.400 0.373 0.000 0.818 74 E CB 0.045 29.961 29.700 0.360 0.000 0.758 74 E HN 0.231 nan 8.360 nan 0.000 0.467 75 L N 1.007 122.418 121.223 0.313 0.000 2.109 75 L HA -0.085 4.256 4.340 0.001 0.000 0.207 75 L C 2.419 179.443 176.870 0.256 0.000 1.086 75 L CA 1.526 56.522 54.840 0.259 0.000 0.760 75 L CB -0.523 41.602 42.059 0.110 0.000 0.910 75 L HN 0.098 nan 8.230 nan 0.000 0.437 76 R N -0.891 119.733 120.500 0.207 0.000 2.093 76 R HA -0.112 4.229 4.340 0.001 0.000 0.224 76 R C 2.618 179.074 176.300 0.259 0.000 1.101 76 R CA 1.312 57.518 56.100 0.178 0.000 0.979 76 R CB -0.058 30.296 30.300 0.090 0.000 0.877 76 R HN 0.367 nan 8.270 nan 0.000 0.441 77 S N 0.372 116.233 115.700 0.268 0.000 2.356 77 S HA -0.153 4.318 4.470 0.001 0.000 0.223 77 S C 1.859 176.760 174.600 0.502 0.000 1.032 77 S CA 1.327 59.693 58.200 0.277 0.000 1.005 77 S CB -0.308 62.984 63.200 0.153 0.000 0.867 77 S HN 0.333 nan 8.310 nan 0.000 0.449 78 L N 0.702 122.349 121.223 0.707 0.000 2.042 78 L HA -0.072 4.268 4.340 0.001 0.000 0.210 78 L C 2.097 179.188 176.870 0.369 0.000 1.076 78 L CA 2.266 57.447 54.840 0.569 0.000 0.749 78 L CB -1.151 41.093 42.059 0.308 0.000 0.893 78 L HN 0.557 nan 8.230 nan 0.000 0.432 79 Y N 0.317 120.739 120.300 0.204 0.000 2.165 79 Y HA -0.289 4.261 4.550 0.001 0.000 0.286 79 Y C 2.388 178.370 175.900 0.137 0.000 1.155 79 Y CA 2.203 60.377 58.100 0.123 0.000 1.164 79 Y CB -0.257 38.249 38.460 0.076 0.000 0.978 79 Y HN 0.361 nan 8.280 nan 0.000 0.513 80 N N -0.908 118.002 118.700 0.349 0.000 2.216 80 N HA -0.149 4.591 4.740 0.001 0.000 0.183 80 N C 2.032 177.649 175.510 0.179 0.000 1.017 80 N CA 1.707 54.919 53.050 0.270 0.000 0.861 80 N CB -0.823 37.818 38.487 0.257 0.000 0.986 80 N HN 0.477 nan 8.380 nan 0.000 0.428 81 T N 0.167 114.849 114.554 0.212 0.000 2.951 81 T HA 0.088 4.439 4.350 0.001 0.000 0.268 81 T C 1.863 176.682 174.700 0.198 0.000 1.073 81 T CA 0.441 62.656 62.100 0.191 0.000 1.134 81 T CB -0.089 68.958 68.868 0.298 0.000 0.884 81 T HN 0.105 nan 8.240 nan 0.000 0.479 82 I N 1.117 121.753 120.570 0.110 0.000 2.439 82 I HA 0.024 4.194 4.170 0.001 0.000 0.251 82 I C 3.036 179.158 176.117 0.008 0.000 1.139 82 I CA 0.806 62.124 61.300 0.030 0.000 1.438 82 I CB -0.605 37.359 38.000 -0.059 0.000 1.085 82 I HN 0.329 nan 8.210 nan 0.000 0.427 83 A N 1.009 123.785 122.820 -0.074 0.000 1.865 83 A HA -0.173 4.147 4.320 0.001 0.000 0.217 83 A C 2.418 180.111 177.584 0.181 0.000 1.191 83 A CA 2.071 54.107 52.037 -0.003 0.000 0.623 83 A CB -0.975 18.021 19.000 -0.007 0.000 0.826 83 A HN 0.229 nan 8.150 nan 0.000 0.444 84 V N -0.077 119.939 119.914 0.170 0.000 2.244 84 V HA -0.219 3.901 4.120 0.001 0.000 0.244 84 V C 2.436 178.744 176.094 0.356 0.000 1.042 84 V CA 1.623 64.045 62.300 0.203 0.000 1.006 84 V CB -0.986 30.837 31.823 -0.000 0.000 0.641 84 V HN 0.474 nan 8.190 nan 0.000 0.446 85 L N -0.437 121.051 121.223 0.441 0.000 2.058 85 L HA -0.296 4.045 4.340 0.001 0.000 0.226 85 L C 2.417 179.446 176.870 0.265 0.000 1.089 85 L CA 2.640 57.607 54.840 0.211 0.000 0.799 85 L CB -1.530 40.569 42.059 0.068 0.000 0.900 85 L HN 0.570 nan 8.230 nan 0.000 0.442 86 Y N -0.572 119.807 120.300 0.131 0.000 2.128 86 Y HA -0.300 4.250 4.550 0.001 0.000 0.284 86 Y C 2.760 178.733 175.900 0.122 0.000 1.154 86 Y CA 1.979 60.141 58.100 0.103 0.000 1.149 86 Y CB -0.738 37.735 38.460 0.022 0.000 0.976 86 Y HN 0.248 nan 8.280 nan 0.000 0.505 87 C N -1.036 118.242 119.300 -0.037 0.000 2.462 87 C HA -0.146 4.315 4.460 0.001 0.000 0.278 87 C C 2.848 177.799 174.990 -0.064 0.000 1.253 87 C CA 1.127 60.072 59.018 -0.121 0.000 1.713 87 C CB -1.278 26.489 27.740 0.045 0.000 2.049 87 C HN 0.502 nan 8.230 nan 0.000 0.477 88 V N -0.025 119.915 119.914 0.043 0.000 2.278 88 V HA -0.319 3.802 4.120 0.001 0.000 0.251 88 V C 2.169 178.235 176.094 -0.046 0.000 1.062 88 V CA 2.531 64.853 62.300 0.037 0.000 1.038 88 V CB -0.937 30.975 31.823 0.148 0.000 0.646 88 V HN 0.634 nan 8.190 nan 0.000 0.447 89 H N -1.083 117.956 119.070 -0.051 0.000 2.352 89 H HA -0.197 4.359 4.556 0.001 0.000 0.299 89 H C 2.290 177.539 175.328 -0.131 0.000 1.097 89 H CA 1.767 57.764 56.048 -0.085 0.000 1.311 89 H CB 0.139 29.853 29.762 -0.080 0.000 1.377 89 H HN 0.304 nan 8.280 nan 0.000 0.504 90 Q N 0.649 120.384 119.800 -0.109 0.000 2.482 90 Q HA 0.029 4.369 4.340 0.001 0.000 0.209 90 Q C 0.049 175.985 176.000 -0.106 0.000 0.961 90 Q CA 0.226 55.912 55.803 -0.195 0.000 0.945 90 Q CB 0.110 28.560 28.738 -0.481 0.000 1.012 90 Q HN 0.271 nan 8.270 nan 0.000 0.515 91 R N -0.677 119.785 120.500 -0.063 0.000 3.641 91 R HA -0.162 4.179 4.340 0.001 0.000 0.286 91 R C -0.765 175.514 176.300 -0.036 0.000 1.153 91 R CA 0.618 56.697 56.100 -0.035 0.000 0.775 91 R CB -1.572 28.714 30.300 -0.023 0.000 1.215 91 R HN 0.179 nan 8.270 nan 0.000 0.474 92 I N 1.317 121.854 120.570 -0.055 0.000 2.417 92 I HA 0.137 4.308 4.170 0.001 0.000 0.283 92 I C 0.484 176.594 176.117 -0.011 0.000 1.121 92 I CA -0.420 60.857 61.300 -0.038 0.000 1.211 92 I CB 0.451 38.411 38.000 -0.067 0.000 1.492 92 I HN 0.064 nan 8.210 nan 0.000 0.522 93 D N 3.178 123.580 120.400 0.003 0.000 2.383 93 D HA 0.616 5.257 4.640 0.001 0.000 0.248 93 D C -0.182 176.132 176.300 0.023 0.000 1.170 93 D CA 0.215 54.226 54.000 0.018 0.000 0.977 93 D CB 1.597 42.408 40.800 0.019 0.000 1.120 93 D HN 0.247 nan 8.370 nan 0.000 0.481 94 V N -2.142 117.789 119.914 0.028 0.000 3.282 94 V HA 0.426 4.547 4.120 0.001 0.000 0.295 94 V C -0.302 175.805 176.094 0.022 0.000 1.451 94 V CA -0.869 61.449 62.300 0.030 0.000 1.062 94 V CB 1.870 33.721 31.823 0.047 0.000 1.128 94 V HN 0.535 nan 8.190 nan 0.000 0.456 95 K N 0.548 120.956 120.400 0.013 0.000 2.380 95 K HA 0.351 4.671 4.320 0.001 0.000 0.198 95 K C -0.291 176.297 176.600 -0.020 0.000 1.070 95 K CA 0.579 56.864 56.287 -0.004 0.000 1.040 95 K CB 0.329 32.824 32.500 -0.008 0.000 0.903 95 K HN 0.987 nan 8.250 nan 0.000 0.549 96 D N -1.767 118.631 120.400 -0.003 0.000 2.713 96 D HA 0.034 4.675 4.640 0.001 0.000 0.306 96 D C 0.406 176.731 176.300 0.041 0.000 1.299 96 D CA -0.460 53.530 54.000 -0.017 0.000 0.823 96 D CB 0.711 41.489 40.800 -0.036 0.000 1.353 96 D HN -0.234 nan 8.370 nan 0.000 0.447 97 T N -0.286 114.301 114.554 0.055 0.000 2.708 97 T HA -0.202 4.149 4.350 0.001 0.000 0.266 97 T C 1.705 176.458 174.700 0.089 0.000 1.037 97 T CA 2.065 64.232 62.100 0.111 0.000 1.146 97 T CB -0.245 68.694 68.868 0.119 0.000 0.865 97 T HN 0.538 nan 8.240 nan 0.000 0.435 98 K N 1.785 122.218 120.400 0.056 0.000 2.044 98 K HA -0.192 4.129 4.320 0.001 0.000 0.210 98 K C 2.143 178.777 176.600 0.058 0.000 1.049 98 K CA 1.839 58.157 56.287 0.052 0.000 0.927 98 K CB -0.415 32.101 32.500 0.027 0.000 0.713 98 K HN 0.445 nan 8.250 nan 0.000 0.443 99 E N -0.367 119.862 120.200 0.049 0.000 2.058 99 E HA -0.218 4.133 4.350 0.001 0.000 0.194 99 E C 2.010 178.655 176.600 0.074 0.000 0.997 99 E CA 1.334 57.765 56.400 0.052 0.000 0.801 99 E CB -0.301 29.423 29.700 0.040 0.000 0.746 99 E HN 0.528 nan 8.360 nan 0.000 0.450 100 A N 0.795 123.670 122.820 0.091 0.000 1.972 100 A HA -0.156 4.164 4.320 0.001 0.000 0.219 100 A C 2.127 179.795 177.584 0.140 0.000 1.169 100 A CA 1.043 53.152 52.037 0.120 0.000 0.635 100 A CB -0.458 18.623 19.000 0.135 0.000 0.810 100 A HN 0.149 nan 8.150 nan 0.000 0.446 101 L N -0.708 120.593 121.223 0.131 0.000 2.131 101 L HA -0.106 4.235 4.340 0.001 0.000 0.206 101 L C 1.849 178.788 176.870 0.114 0.000 1.087 101 L CA 1.090 56.017 54.840 0.145 0.000 0.767 101 L CB -0.539 41.607 42.059 0.145 0.000 0.917 101 L HN 0.312 nan 8.230 nan 0.000 0.441 102 D N 0.231 120.684 120.400 0.088 0.000 2.144 102 D HA -0.161 4.479 4.640 0.001 0.000 0.200 102 D C 2.060 178.407 176.300 0.078 0.000 0.978 102 D CA 1.019 55.061 54.000 0.070 0.000 0.833 102 D CB -0.015 40.816 40.800 0.052 0.000 0.961 102 D HN 0.064 nan 8.370 nan 0.000 0.470 103 K N 0.305 120.759 120.400 0.090 0.000 2.209 103 K HA 0.001 4.322 4.320 0.001 0.000 0.204 103 K C 2.003 178.681 176.600 0.131 0.000 1.048 103 K CA 0.424 56.770 56.287 0.099 0.000 0.940 103 K CB -0.095 32.465 32.500 0.099 0.000 0.729 103 K HN 0.194 nan 8.250 nan 0.000 0.451 104 I N -0.141 120.517 120.570 0.146 0.000 2.585 104 I HA -0.106 4.065 4.170 0.001 0.000 0.254 104 I C 2.236 178.411 176.117 0.096 0.000 1.129 104 I CA 0.564 61.948 61.300 0.140 0.000 1.455 104 I CB -0.117 37.955 38.000 0.120 0.000 1.111 104 I HN 0.194 nan 8.210 nan 0.000 0.433 105 E N 1.686 121.940 120.200 0.090 0.000 2.160 105 E HA -0.251 4.100 4.350 0.001 0.000 0.195 105 E C 1.581 178.214 176.600 0.054 0.000 0.991 105 E CA 1.438 57.877 56.400 0.065 0.000 0.810 105 E CB 0.104 29.837 29.700 0.056 0.000 0.742 105 E HN 0.575 nan 8.360 nan 0.000 0.466 106 E N -0.992 119.244 120.200 0.061 0.000 2.415 106 E HA -0.024 4.326 4.350 0.001 0.000 0.197 106 E C 1.961 178.593 176.600 0.054 0.000 1.007 106 E CA 0.659 57.090 56.400 0.051 0.000 0.890 106 E CB 0.427 30.155 29.700 0.047 0.000 0.891 106 E HN 0.421 nan 8.360 nan 0.000 0.496 107 E N 1.470 121.712 120.200 0.071 0.000 2.230 107 E HA -0.085 4.266 4.350 0.001 0.000 0.192 107 E C 1.729 178.366 176.600 0.063 0.000 0.987 107 E CA 0.429 56.874 56.400 0.075 0.000 0.841 107 E CB -0.408 29.360 29.700 0.114 0.000 0.783 107 E HN 0.163 nan 8.360 nan 0.000 0.481 108 Q N -0.384 119.451 119.800 0.057 0.000 2.119 108 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 108 Q C 2.082 178.101 176.000 0.032 0.000 0.972 108 Q CA 1.462 57.289 55.803 0.040 0.000 0.847 108 Q CB -0.101 28.659 28.738 0.036 0.000 0.903 108 Q HN 0.529 nan 8.270 nan 0.000 0.433 109 N N 0.649 119.369 118.700 0.033 0.000 2.166 109 N HA -0.130 4.611 4.740 0.001 0.000 0.186 109 N C 1.474 176.999 175.510 0.025 0.000 1.019 109 N CA 0.948 54.013 53.050 0.026 0.000 0.856 109 N CB 0.108 38.610 38.487 0.025 0.000 0.993 109 N HN 0.040 nan 8.380 nan 0.000 0.426 110 K N -0.142 120.276 120.400 0.030 0.000 2.209 110 K HA -0.061 4.260 4.320 0.001 0.000 0.204 110 K C 2.199 178.814 176.600 0.026 0.000 1.048 110 K CA 1.339 57.642 56.287 0.027 0.000 0.940 110 K CB -0.154 32.366 32.500 0.032 0.000 0.729 110 K HN 0.288 nan 8.250 nan 0.000 0.451 111 S N 1.126 116.843 115.700 0.028 0.000 2.368 111 S HA -0.170 4.301 4.470 0.001 0.000 0.224 111 S C 2.144 176.754 174.600 0.017 0.000 1.029 111 S CA 1.981 60.195 58.200 0.023 0.000 0.988 111 S CB -0.498 62.716 63.200 0.023 0.000 0.838 111 S HN 0.331 nan 8.310 nan 0.000 0.462 112 K N 0.724 121.133 120.400 0.016 0.000 2.103 112 K HA 0.116 4.437 4.320 0.001 0.000 0.204 112 K C 2.097 178.704 176.600 0.011 0.000 1.052 112 K CA 1.728 58.022 56.287 0.012 0.000 0.945 112 K CB -0.510 31.997 32.500 0.011 0.000 0.722 112 K HN 0.378 nan 8.250 nan 0.000 0.443 113 K N -0.015 120.393 120.400 0.013 0.000 2.296 113 K HA 0.077 4.397 4.320 0.001 0.000 0.200 113 K C 2.134 178.741 176.600 0.011 0.000 1.048 113 K CA 1.485 57.779 56.287 0.011 0.000 0.966 113 K CB 0.315 32.822 32.500 0.012 0.000 0.754 113 K HN 0.438 nan 8.250 nan 0.000 0.466 114 K N -0.687 119.720 120.400 0.012 0.000 2.399 114 K HA 0.457 4.777 4.320 0.001 0.000 0.204 114 K C 1.421 178.027 176.600 0.010 0.000 1.023 114 K CA 0.635 56.928 56.287 0.011 0.000 1.127 114 K CB 0.186 32.694 32.500 0.013 0.000 0.856 114 K HN 0.176 nan 8.250 nan 0.000 0.514 115 A N -0.381 122.444 122.820 0.009 0.000 1.973 115 A HA 0.485 4.806 4.320 0.001 0.000 0.210 115 A C 1.591 179.178 177.584 0.006 0.000 1.200 115 A CA 1.660 53.701 52.037 0.008 0.000 0.707 115 A CB 0.146 19.150 19.000 0.008 0.000 0.862 115 A HN 0.808 nan 8.150 nan 0.000 0.461 116 Q N 0.000 119.803 119.800 0.006 0.000 2.315 116 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 116 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 116 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481