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 1tbu_1_C DATA FIRST_RESID 14 DATA SEQUENCE ILELVPLSPT SFVTKYLPXX XXXXXXTFGG TLVSQSLLAS LHTVPLNFFP DATA SEQUENCE TSLHSYFIKG GDPRTKITYH VQNLRNGRNF IHKQVSAYQH DKLIFTSMIL DATA SEQUENCE FAVQ 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.166 176.117 0.081 0.000 1.063 14 I CA 0.000 61.302 61.300 0.003 0.000 1.566 14 I CB 0.000 37.866 38.000 -0.224 0.000 1.214 15 L N 1.476 122.754 121.223 0.092 0.000 2.910 15 L HA 0.481 4.822 4.340 0.001 0.000 0.252 15 L C 0.774 177.704 176.870 0.101 0.000 1.195 15 L CA 0.375 55.264 54.840 0.081 0.000 1.003 15 L CB 0.261 42.343 42.059 0.039 0.000 1.328 15 L HN 0.391 nan 8.230 nan 0.000 0.540 16 E N 0.356 120.655 120.200 0.165 0.000 2.360 16 E HA 0.352 4.703 4.350 0.001 0.000 0.269 16 E C -0.927 175.762 176.600 0.149 0.000 1.022 16 E CA -0.005 56.494 56.400 0.167 0.000 0.887 16 E CB 0.646 30.491 29.700 0.241 0.000 0.990 16 E HN 0.201 nan 8.360 nan 0.000 0.426 17 L N 3.232 124.539 121.223 0.141 0.000 2.341 17 L HA 0.510 4.851 4.340 0.001 0.000 0.267 17 L C -0.940 176.033 176.870 0.172 0.000 1.009 17 L CA -1.263 53.684 54.840 0.177 0.000 0.819 17 L CB 2.035 44.221 42.059 0.211 0.000 1.323 17 L HN 0.300 nan 8.230 nan 0.000 0.425 18 V N 2.145 122.153 119.914 0.157 0.000 2.357 18 V HA 0.304 4.425 4.120 0.001 0.000 0.284 18 V C -2.291 173.842 176.094 0.065 0.000 1.018 18 V CA -1.752 60.597 62.300 0.082 0.000 0.841 18 V CB 1.435 33.264 31.823 0.010 0.000 0.991 18 V HN 0.558 nan 8.190 nan 0.000 0.437 19 P HA 0.207 nan 4.420 nan 0.000 0.270 19 P C 0.599 177.738 177.300 -0.268 0.000 1.242 19 P CA 0.171 63.084 63.100 -0.312 0.000 0.768 19 P CB 0.467 32.003 31.700 -0.273 0.000 0.820 20 L N 1.824 122.860 121.223 -0.312 0.000 2.567 20 L HA 0.163 4.504 4.340 0.001 0.000 0.225 20 L C 1.060 177.798 176.870 -0.220 0.000 1.119 20 L CA 0.348 55.063 54.840 -0.207 0.000 0.871 20 L CB -0.244 41.718 42.059 -0.162 0.000 1.036 20 L HN 0.458 nan 8.230 nan 0.000 0.459 21 S N -2.569 112.935 115.700 -0.327 0.000 2.669 21 S HA 0.326 4.797 4.470 0.001 0.000 0.266 21 S C -2.513 171.903 174.600 -0.306 0.000 1.149 21 S CA -0.758 57.295 58.200 -0.244 0.000 0.842 21 S CB 0.766 63.866 63.200 -0.167 0.000 1.160 21 S HN -0.257 nan 8.310 nan 0.000 0.487 22 P HA 0.066 nan 4.420 nan 0.000 0.222 22 P C 1.113 178.358 177.300 -0.092 0.000 1.147 22 P CA 1.975 65.004 63.100 -0.120 0.000 0.790 22 P CB -0.180 31.488 31.700 -0.052 0.000 0.780 23 T N -6.883 107.603 114.554 -0.114 0.000 3.043 23 T HA 0.266 4.617 4.350 0.001 0.000 0.272 23 T C 0.450 175.161 174.700 0.019 0.000 0.990 23 T CA -0.245 61.885 62.100 0.050 0.000 0.897 23 T CB -0.181 68.745 68.868 0.098 0.000 1.111 23 T HN -0.028 nan 8.240 nan 0.000 0.529 24 S N 0.267 115.760 115.700 -0.344 0.000 2.526 24 S HA 0.791 5.262 4.470 0.001 0.000 0.293 24 S C -1.929 172.310 174.600 -0.601 0.000 1.092 24 S CA -0.696 57.312 58.200 -0.321 0.000 0.980 24 S CB 0.850 63.867 63.200 -0.305 0.000 1.048 24 S HN 0.279 nan 8.310 nan 0.000 0.483 25 F N 2.419 122.336 119.950 -0.055 0.000 2.591 25 F HA 0.583 5.111 4.527 0.001 0.000 0.309 25 F C -0.415 175.424 175.800 0.065 0.000 1.098 25 F CA -0.849 57.175 58.000 0.040 0.000 0.937 25 F CB 2.112 41.184 39.000 0.119 0.000 1.250 25 F HN 0.425 nan 8.300 nan 0.000 0.447 26 V N -1.011 119.025 119.914 0.203 0.000 2.769 26 V HA 0.704 4.825 4.120 0.001 0.000 0.312 26 V C -0.076 176.115 176.094 0.162 0.000 1.061 26 V CA -1.219 61.158 62.300 0.128 0.000 0.931 26 V CB 1.378 33.218 31.823 0.028 0.000 1.010 26 V HN 0.841 nan 8.190 nan 0.000 0.433 27 T N -0.375 114.271 114.554 0.153 0.000 2.940 27 T HA 0.186 4.537 4.350 0.001 0.000 0.309 27 T C 0.719 175.440 174.700 0.035 0.000 1.056 27 T CA 0.133 62.315 62.100 0.137 0.000 1.137 27 T CB 1.190 70.146 68.868 0.147 0.000 0.976 27 T HN 0.906 nan 8.240 nan 0.000 0.547 28 K N 1.391 121.785 120.400 -0.010 0.000 2.044 28 K HA 0.049 4.370 4.320 0.001 0.000 0.204 28 K C -0.190 176.170 176.600 -0.399 0.000 1.049 28 K CA 0.573 56.718 56.287 -0.238 0.000 0.945 28 K CB 0.052 32.342 32.500 -0.349 0.000 0.724 28 K HN 0.723 nan 8.250 nan 0.000 0.440 29 Y N 0.601 120.929 120.300 0.047 0.000 2.488 29 Y HA 0.304 4.855 4.550 0.001 0.000 0.325 29 Y C 0.101 176.025 175.900 0.040 0.000 1.204 29 Y CA -1.212 56.911 58.100 0.039 0.000 1.229 29 Y CB 0.810 39.292 38.460 0.036 0.000 1.274 29 Y HN -0.146 nan 8.280 nan 0.000 0.493 30 L N 3.883 125.223 121.223 0.195 0.000 2.416 30 L HA 0.211 4.552 4.340 0.001 0.000 0.272 30 L C -1.836 175.106 176.870 0.119 0.000 1.161 30 L CA -1.812 53.098 54.840 0.116 0.000 0.845 30 L CB -0.008 42.106 42.059 0.092 0.000 1.119 30 L HN 0.433 nan 8.230 nan 0.000 0.464 41 F N 2.813 122.762 119.950 -0.001 0.000 2.529 41 F HA 0.531 5.059 4.527 0.002 0.000 0.365 41 F C 1.309 177.110 175.800 0.002 0.000 1.102 41 F CA 0.048 58.040 58.000 -0.014 0.000 1.271 41 F CB 0.824 39.816 39.000 -0.013 0.000 1.120 41 F HN 0.674 nan 8.300 nan 0.000 0.579 42 G N 3.389 111.790 108.800 -0.665 0.000 2.421 42 G HA2 -0.085 3.876 3.960 0.001 0.000 0.217 42 G HA3 -0.085 3.876 3.960 0.001 0.000 0.217 42 G C 1.595 176.164 174.900 -0.552 0.000 1.143 42 G CA 0.478 45.358 45.100 -0.366 0.000 0.784 42 G HN 0.969 nan 8.290 nan 0.000 0.541 43 G N 0.367 108.284 108.800 -1.471 0.000 2.450 43 G HA2 -0.159 3.801 3.960 0.001 0.000 0.220 43 G HA3 -0.159 3.801 3.960 0.001 0.000 0.220 43 G C 1.769 176.480 174.900 -0.315 0.000 1.130 43 G CA 1.685 46.277 45.100 -0.847 0.000 0.760 43 G HN 0.373 nan 8.290 nan 0.000 0.557 44 T N 0.994 115.408 114.554 -0.232 0.000 2.812 44 T HA -0.009 4.342 4.350 0.001 0.000 0.264 44 T C 2.278 176.896 174.700 -0.136 0.000 1.042 44 T CA 0.489 62.557 62.100 -0.053 0.000 1.140 44 T CB -0.113 68.789 68.868 0.056 0.000 0.870 44 T HN 0.022 nan 8.240 nan 0.000 0.445 45 L N 1.169 122.232 121.223 -0.265 0.000 2.017 45 L HA -0.022 4.319 4.340 0.001 0.000 0.208 45 L C 2.590 179.154 176.870 -0.510 0.000 1.073 45 L CA 1.422 55.951 54.840 -0.517 0.000 0.745 45 L CB -1.222 40.220 42.059 -1.029 0.000 0.894 45 L HN 0.145 nan 8.230 nan 0.000 0.432 46 V N -1.610 118.123 119.914 -0.302 0.000 2.358 46 V HA -0.205 3.916 4.120 0.001 0.000 0.246 46 V C 2.519 178.552 176.094 -0.101 0.000 1.047 46 V CA 1.582 63.847 62.300 -0.058 0.000 1.035 46 V CB -0.453 31.381 31.823 0.018 0.000 0.658 46 V HN 0.377 nan 8.190 nan 0.000 0.452 47 S N -0.598 115.027 115.700 -0.125 0.000 2.368 47 S HA -0.225 4.245 4.470 0.001 0.000 0.224 47 S C 2.016 176.511 174.600 -0.175 0.000 1.029 47 S CA 1.489 59.623 58.200 -0.110 0.000 0.988 47 S CB -0.234 62.929 63.200 -0.063 0.000 0.838 47 S HN 0.656 nan 8.310 nan 0.000 0.462 48 Q N 0.788 120.440 119.800 -0.246 0.000 2.123 48 Q HA -0.053 4.287 4.340 0.001 0.000 0.199 48 Q C 2.544 178.154 176.000 -0.649 0.000 0.966 48 Q CA 1.442 57.007 55.803 -0.396 0.000 0.845 48 Q CB -0.272 28.233 28.738 -0.388 0.000 0.907 48 Q HN 0.670 nan 8.270 nan 0.000 0.439 49 S N 0.858 116.185 115.700 -0.620 0.000 2.382 49 S HA -0.152 4.319 4.470 0.001 0.000 0.228 49 S C 1.898 176.359 174.600 -0.232 0.000 1.027 49 S CA 0.661 58.601 58.200 -0.433 0.000 0.991 49 S CB -0.393 62.812 63.200 0.007 0.000 0.823 49 S HN 0.361 nan 8.310 nan 0.000 0.469 50 L N 0.699 121.815 121.223 -0.178 0.000 2.005 50 L HA 0.013 4.354 4.340 0.001 0.000 0.207 50 L C 2.594 179.365 176.870 -0.166 0.000 1.072 50 L CA 1.507 56.277 54.840 -0.116 0.000 0.744 50 L CB -0.492 41.510 42.059 -0.095 0.000 0.895 50 L HN 0.383 nan 8.230 nan 0.000 0.433 51 L N -0.206 120.870 121.223 -0.244 0.000 2.043 51 L HA -0.254 4.087 4.340 0.001 0.000 0.212 51 L C 2.855 179.420 176.870 -0.509 0.000 1.075 51 L CA 1.367 56.004 54.840 -0.337 0.000 0.752 51 L CB -0.822 41.069 42.059 -0.280 0.000 0.891 51 L HN 0.341 nan 8.230 nan 0.000 0.432 52 A N 0.156 122.647 122.820 -0.547 0.000 1.908 52 A HA -0.254 4.067 4.320 0.001 0.000 0.218 52 A C 2.537 179.815 177.584 -0.509 0.000 1.181 52 A CA 2.264 53.790 52.037 -0.853 0.000 0.627 52 A CB -0.771 17.783 19.000 -0.744 0.000 0.818 52 A HN 0.553 nan 8.150 nan 0.000 0.445 53 S N -0.142 115.429 115.700 -0.215 0.000 2.383 53 S HA -0.051 4.420 4.470 0.001 0.000 0.227 53 S C 1.849 176.413 174.600 -0.060 0.000 1.026 53 S CA 1.329 59.524 58.200 -0.007 0.000 0.981 53 S CB -0.714 62.613 63.200 0.212 0.000 0.818 53 S HN 0.422 nan 8.310 nan 0.000 0.472 54 L N 0.806 121.959 121.223 -0.117 0.000 2.191 54 L HA -0.068 4.273 4.340 0.001 0.000 0.212 54 L C 2.573 179.328 176.870 -0.191 0.000 1.103 54 L CA 1.179 55.926 54.840 -0.156 0.000 0.769 54 L CB -0.646 41.300 42.059 -0.187 0.000 0.908 54 L HN 0.406 nan 8.230 nan 0.000 0.438 55 H N -1.189 117.831 119.070 -0.084 0.000 2.547 55 H HA -0.011 4.546 4.556 0.001 0.000 0.272 55 H C 2.097 177.448 175.328 0.039 0.000 0.989 55 H CA 1.508 57.558 56.048 0.003 0.000 1.214 55 H CB -0.080 29.740 29.762 0.096 0.000 1.389 55 H HN 0.392 nan 8.280 nan 0.000 0.577 56 T N -2.537 112.068 114.554 0.085 0.000 3.069 56 T HA 0.282 4.633 4.350 0.001 0.000 0.252 56 T C 0.571 175.193 174.700 -0.130 0.000 1.053 56 T CA -0.141 61.977 62.100 0.029 0.000 0.964 56 T CB -0.132 68.777 68.868 0.068 0.000 1.005 56 T HN -0.136 nan 8.240 nan 0.000 0.532 57 V N 2.558 122.336 119.914 -0.227 0.000 2.769 57 V HA 0.522 4.643 4.120 0.001 0.000 0.312 57 V C -2.361 173.575 176.094 -0.264 0.000 1.061 57 V CA -2.326 59.733 62.300 -0.401 0.000 0.931 57 V CB 2.131 33.478 31.823 -0.793 0.000 1.010 57 V HN 0.205 nan 8.190 nan 0.000 0.433 58 P HA 0.191 nan 4.420 nan 0.000 0.267 58 P C 0.912 178.179 177.300 -0.055 0.000 1.200 58 P CA -0.037 63.020 63.100 -0.073 0.000 0.772 58 P CB 0.533 32.257 31.700 0.040 0.000 0.855 59 L N 1.426 122.617 121.223 -0.054 0.000 2.131 59 L HA -0.178 4.163 4.340 0.001 0.000 0.210 59 L C 1.907 178.637 176.870 -0.233 0.000 1.092 59 L CA 1.392 56.168 54.840 -0.106 0.000 0.759 59 L CB -0.805 41.242 42.059 -0.021 0.000 0.903 59 L HN 0.521 nan 8.230 nan 0.000 0.435 60 N N -0.271 118.354 118.700 -0.125 0.000 2.521 60 N HA -0.119 4.622 4.740 0.001 0.000 0.188 60 N C 0.048 175.287 175.510 -0.451 0.000 1.146 60 N CA 0.327 53.259 53.050 -0.197 0.000 0.893 60 N CB -0.211 38.239 38.487 -0.061 0.000 0.975 60 N HN 0.131 nan 8.380 nan 0.000 0.451 61 F N 0.535 120.158 119.950 -0.544 0.000 2.421 61 F HA 0.481 5.009 4.527 0.001 0.000 0.337 61 F C -0.088 175.365 175.800 -0.578 0.000 1.105 61 F CA -0.874 56.917 58.000 -0.348 0.000 1.049 61 F CB 0.849 39.738 39.000 -0.186 0.000 1.139 61 F HN -0.257 nan 8.300 nan 0.000 0.479 62 F N 2.935 123.113 119.950 0.379 0.000 2.563 62 F HA 0.507 5.035 4.527 0.001 0.000 0.316 62 F C -2.258 173.745 175.800 0.339 0.000 1.076 62 F CA -2.756 55.449 58.000 0.342 0.000 0.921 62 F CB 1.441 40.532 39.000 0.153 0.000 1.209 62 F HN 0.219 nan 8.300 nan 0.000 0.462 63 P HA 0.070 nan 4.420 nan 0.000 0.267 63 P C 0.343 177.630 177.300 -0.021 0.000 1.205 63 P CA 0.070 63.067 63.100 -0.172 0.000 0.765 63 P CB 1.001 32.544 31.700 -0.262 0.000 0.828 64 T N -0.697 113.825 114.554 -0.053 0.000 3.034 64 T HA 0.153 4.503 4.350 0.001 0.000 0.248 64 T C 0.746 175.402 174.700 -0.073 0.000 1.040 64 T CA 0.416 62.509 62.100 -0.012 0.000 1.107 64 T CB -0.151 68.746 68.868 0.049 0.000 0.932 64 T HN 0.581 nan 8.240 nan 0.000 0.474 65 S N 1.247 116.867 115.700 -0.133 0.000 2.596 65 S HA 0.745 5.216 4.470 0.001 0.000 0.270 65 S C -1.409 173.009 174.600 -0.304 0.000 1.155 65 S CA -1.084 57.002 58.200 -0.189 0.000 0.827 65 S CB 2.144 65.310 63.200 -0.056 0.000 1.130 65 S HN 0.853 nan 8.310 nan 0.000 0.467 66 L N -0.500 120.402 121.223 -0.535 0.000 2.415 66 L HA 0.732 5.073 4.340 0.001 0.000 0.256 66 L C -1.869 174.459 176.870 -0.903 0.000 1.010 66 L CA -0.700 53.837 54.840 -0.505 0.000 0.826 66 L CB 2.105 43.995 42.059 -0.283 0.000 1.405 66 L HN 0.998 nan 8.230 nan 0.000 0.410 67 H N 0.990 119.963 119.070 -0.161 0.000 3.172 67 H HA 0.437 4.994 4.556 0.002 0.000 0.322 67 H C -1.139 173.970 175.328 -0.365 0.000 1.003 67 H CA -0.472 55.437 56.048 -0.233 0.000 1.466 67 H CB 1.961 31.666 29.762 -0.095 0.000 1.673 67 H HN 0.663 nan 8.280 nan 0.000 0.512 68 S N 2.640 118.016 115.700 -0.540 0.000 2.501 68 S HA 0.515 4.986 4.470 0.001 0.000 0.301 68 S C -0.828 173.073 174.600 -1.165 0.000 1.096 68 S CA -0.629 57.116 58.200 -0.758 0.000 1.063 68 S CB 1.010 63.872 63.200 -0.564 0.000 1.042 68 S HN 0.359 nan 8.310 nan 0.000 0.494 69 Y N 1.015 120.793 120.300 -0.871 0.000 2.338 69 Y HA 0.475 5.025 4.550 0.001 0.000 0.333 69 Y C -0.756 174.732 175.900 -0.687 0.000 0.968 69 Y CA -1.047 56.711 58.100 -0.570 0.000 1.123 69 Y CB 0.741 39.008 38.460 -0.322 0.000 1.165 69 Y HN 0.555 nan 8.280 nan 0.000 0.452 70 F N 4.190 124.148 119.950 0.015 0.000 2.335 70 F HA 0.374 4.902 4.527 0.002 0.000 0.365 70 F C 0.808 176.662 175.800 0.090 0.000 1.122 70 F CA -0.184 57.890 58.000 0.124 0.000 1.151 70 F CB 0.444 39.521 39.000 0.129 0.000 1.282 70 F HN 0.531 nan 8.300 nan 0.000 0.513 71 I N 1.356 122.042 120.570 0.192 0.000 2.927 71 I HA 0.078 4.249 4.170 0.001 0.000 0.268 71 I C 0.541 176.723 176.117 0.109 0.000 1.153 71 I CA 0.491 61.856 61.300 0.108 0.000 1.459 71 I CB 0.254 38.270 38.000 0.027 0.000 1.149 71 I HN 0.370 nan 8.210 nan 0.000 0.443 72 K N 0.614 121.095 120.400 0.135 0.000 2.542 72 K HA 0.446 4.767 4.320 0.001 0.000 0.259 72 K C -0.593 176.086 176.600 0.132 0.000 0.932 72 K CA -0.665 55.687 56.287 0.108 0.000 0.820 72 K CB 1.748 34.290 32.500 0.069 0.000 1.345 72 K HN 0.017 nan 8.250 nan 0.000 0.432 73 G N 1.107 109.971 108.800 0.107 0.000 2.483 73 G HA2 0.466 4.427 3.960 0.001 0.000 0.248 73 G HA3 0.466 4.427 3.960 0.001 0.000 0.248 73 G C 0.505 175.463 174.900 0.097 0.000 1.248 73 G CA 0.576 45.737 45.100 0.101 0.000 0.838 73 G HN 1.051 nan 8.290 nan 0.000 0.566 74 G N 2.262 111.117 108.800 0.091 0.000 2.662 74 G HA2 -0.031 3.930 3.960 0.001 0.000 0.236 74 G HA3 -0.031 3.930 3.960 0.001 0.000 0.236 74 G C 0.038 174.987 174.900 0.082 0.000 1.212 74 G CA 0.363 45.511 45.100 0.081 0.000 0.968 74 G HN 1.640 nan 8.290 nan 0.000 0.576 75 D N 2.286 122.747 120.400 0.101 0.000 2.973 75 D HA 0.108 4.749 4.640 0.001 0.000 0.214 75 D C -1.090 175.253 176.300 0.072 0.000 1.079 75 D CA 0.233 54.290 54.000 0.096 0.000 0.797 75 D CB 0.024 40.902 40.800 0.130 0.000 1.168 75 D HN 0.338 nan 8.370 nan 0.000 0.515 76 P HA -0.094 nan 4.420 nan 0.000 0.231 76 P C 0.875 178.210 177.300 0.058 0.000 1.158 76 P CA 0.849 63.986 63.100 0.061 0.000 0.763 76 P CB 0.171 31.906 31.700 0.059 0.000 0.805 77 R N -1.567 118.972 120.500 0.065 0.000 2.297 77 R HA 0.170 4.511 4.340 0.001 0.000 0.197 77 R C 0.957 177.289 176.300 0.052 0.000 0.943 77 R CA 0.480 56.619 56.100 0.065 0.000 1.038 77 R CB 0.025 30.373 30.300 0.079 0.000 0.957 77 R HN 0.105 nan 8.270 nan 0.000 0.484 78 T N 0.475 115.042 114.554 0.022 0.000 2.901 78 T HA 0.302 4.653 4.350 0.001 0.000 0.293 78 T C -1.174 173.493 174.700 -0.055 0.000 1.084 78 T CA -1.009 61.065 62.100 -0.044 0.000 1.008 78 T CB 1.308 70.069 68.868 -0.178 0.000 1.170 78 T HN 0.101 nan 8.240 nan 0.000 0.509 79 K N 2.052 122.414 120.400 -0.064 0.000 2.230 79 K HA 0.508 4.829 4.320 0.001 0.000 0.253 79 K C -0.509 176.044 176.600 -0.079 0.000 1.008 79 K CA -0.393 55.868 56.287 -0.044 0.000 0.910 79 K CB 0.346 32.824 32.500 -0.037 0.000 0.994 79 K HN 0.444 nan 8.250 nan 0.000 0.495 80 I N 1.377 121.905 120.570 -0.069 0.000 2.404 80 I HA 0.148 4.319 4.170 0.001 0.000 0.293 80 I C -0.581 175.396 176.117 -0.233 0.000 0.992 80 I CA -0.822 60.365 61.300 -0.188 0.000 1.149 80 I CB 2.149 39.989 38.000 -0.267 0.000 1.315 80 I HN 0.619 nan 8.210 nan 0.000 0.446 81 T N 5.264 119.681 114.554 -0.229 0.000 2.749 81 T HA 0.451 4.802 4.350 0.001 0.000 0.287 81 T C -0.686 173.854 174.700 -0.266 0.000 0.970 81 T CA -0.339 61.663 62.100 -0.164 0.000 0.980 81 T CB 0.232 69.078 68.868 -0.037 0.000 0.924 81 T HN 0.164 nan 8.240 nan 0.000 0.456 82 Y N 1.938 122.292 120.300 0.090 0.000 2.323 82 Y HA 0.444 4.995 4.550 0.001 0.000 0.331 82 Y C 0.618 176.520 175.900 0.003 0.000 1.092 82 Y CA -0.754 57.441 58.100 0.159 0.000 1.150 82 Y CB 0.923 39.487 38.460 0.174 0.000 1.200 82 Y HN 0.667 nan 8.280 nan 0.000 0.472 83 H N 0.750 120.056 119.070 0.393 0.000 2.547 83 H HA 0.529 5.085 4.556 0.001 0.000 0.342 83 H C -1.114 174.385 175.328 0.285 0.000 1.048 83 H CA -0.887 55.331 56.048 0.284 0.000 1.204 83 H CB 1.348 31.211 29.762 0.168 0.000 1.493 83 H HN 0.367 nan 8.280 nan 0.000 0.511 84 V N 4.820 124.949 119.914 0.358 0.000 2.394 84 V HA 0.242 4.363 4.120 0.001 0.000 0.282 84 V C -0.332 175.886 176.094 0.207 0.000 1.031 84 V CA -0.751 61.712 62.300 0.272 0.000 0.881 84 V CB 1.151 33.133 31.823 0.265 0.000 0.982 84 V HN 0.714 nan 8.190 nan 0.000 0.451 85 Q N 3.095 122.998 119.800 0.171 0.000 2.333 85 Q HA 0.437 4.778 4.340 0.001 0.000 0.267 85 Q C -0.720 175.342 176.000 0.104 0.000 1.012 85 Q CA -0.865 55.012 55.803 0.123 0.000 0.824 85 Q CB 1.942 30.745 28.738 0.110 0.000 1.290 85 Q HN 0.619 nan 8.270 nan 0.000 0.449 86 N N 2.327 121.072 118.700 0.075 0.000 2.475 86 N HA 0.114 4.855 4.740 0.001 0.000 0.267 86 N C 0.228 175.778 175.510 0.066 0.000 1.169 86 N CA 0.103 53.189 53.050 0.060 0.000 0.947 86 N CB 0.574 39.074 38.487 0.022 0.000 1.061 86 N HN 0.678 nan 8.380 nan 0.000 0.466 87 L N 1.484 122.762 121.223 0.092 0.000 2.388 87 L HA 0.361 4.702 4.340 0.001 0.000 0.209 87 L C 0.513 177.413 176.870 0.050 0.000 1.061 87 L CA 0.142 55.035 54.840 0.088 0.000 0.834 87 L CB 0.144 42.288 42.059 0.142 0.000 1.029 87 L HN 0.480 nan 8.230 nan 0.000 0.473 88 R N 0.922 121.442 120.500 0.033 0.000 2.633 88 R HA 0.288 4.629 4.340 0.001 0.000 0.256 88 R C -1.863 174.404 176.300 -0.056 0.000 1.131 88 R CA -0.431 55.638 56.100 -0.053 0.000 0.994 88 R CB 0.967 31.150 30.300 -0.194 0.000 1.261 88 R HN 0.178 nan 8.270 nan 0.000 0.446 89 N N 1.531 120.202 118.700 -0.048 0.000 2.525 89 N HA 0.790 5.531 4.740 0.001 0.000 0.270 89 N C -0.972 174.533 175.510 -0.007 0.000 1.321 89 N CA -0.386 52.642 53.050 -0.037 0.000 0.797 89 N CB 2.318 40.753 38.487 -0.086 0.000 1.529 89 N HN 0.617 nan 8.380 nan 0.000 0.491 90 G N -0.207 108.609 108.800 0.026 0.000 2.619 90 G HA2 0.299 4.260 3.960 0.001 0.000 0.305 90 G HA3 0.299 4.260 3.960 0.001 0.000 0.305 90 G C 0.017 174.964 174.900 0.079 0.000 1.330 90 G CA -0.585 44.545 45.100 0.050 0.000 0.789 90 G HN 0.532 nan 8.290 nan 0.000 0.487 91 R N -0.679 119.850 120.500 0.048 0.000 2.066 91 R HA -0.008 4.333 4.340 0.001 0.000 0.232 91 R C 1.707 178.052 176.300 0.074 0.000 1.131 91 R CA 1.986 58.120 56.100 0.055 0.000 0.955 91 R CB -0.012 30.277 30.300 -0.018 0.000 0.851 91 R HN 0.442 nan 8.270 nan 0.000 0.432 92 N N -1.432 117.173 118.700 -0.157 0.000 2.282 92 N HA 0.092 4.833 4.740 0.001 0.000 0.185 92 N C -0.762 174.514 175.510 -0.391 0.000 1.099 92 N CA 0.459 53.222 53.050 -0.478 0.000 0.878 92 N CB 0.819 38.720 38.487 -0.977 0.000 0.993 92 N HN 0.035 nan 8.380 nan 0.000 0.481 93 F N 0.202 120.379 119.950 0.380 0.000 2.601 93 F HA 0.563 5.091 4.527 0.001 0.000 0.309 93 F C -0.477 175.488 175.800 0.274 0.000 1.089 93 F CA -1.080 57.139 58.000 0.365 0.000 0.940 93 F CB 2.268 41.390 39.000 0.203 0.000 1.273 93 F HN -0.378 nan 8.300 nan 0.000 0.450 94 I N 1.763 122.648 120.570 0.525 0.000 2.533 94 I HA 0.335 4.506 4.170 0.001 0.000 0.290 94 I C -1.058 175.404 176.117 0.576 0.000 1.056 94 I CA -0.591 60.874 61.300 0.275 0.000 1.057 94 I CB 2.438 40.390 38.000 -0.080 0.000 1.240 94 I HN 0.645 nan 8.210 nan 0.000 0.423 95 H N 5.469 124.663 119.070 0.206 0.000 2.481 95 H HA 0.467 5.024 4.556 0.002 0.000 0.333 95 H C -0.849 174.582 175.328 0.172 0.000 1.066 95 H CA -1.183 54.983 56.048 0.197 0.000 1.209 95 H CB 1.779 31.606 29.762 0.109 0.000 1.445 95 H HN 0.249 nan 8.280 nan 0.000 0.488 96 K N 2.643 123.246 120.400 0.338 0.000 2.267 96 K HA 0.287 4.608 4.320 0.001 0.000 0.246 96 K C -0.564 176.145 176.600 0.181 0.000 0.954 96 K CA -0.950 55.482 56.287 0.241 0.000 0.824 96 K CB 2.772 35.441 32.500 0.281 0.000 1.167 96 K HN 0.520 nan 8.250 nan 0.000 0.431 97 Q N 0.882 120.772 119.800 0.150 0.000 2.333 97 Q HA 0.435 4.776 4.340 0.001 0.000 0.267 97 Q C -1.496 174.600 176.000 0.160 0.000 1.012 97 Q CA -0.666 55.212 55.803 0.125 0.000 0.824 97 Q CB 1.802 30.597 28.738 0.094 0.000 1.290 97 Q HN 0.320 nan 8.270 nan 0.000 0.449 98 V N 3.190 123.205 119.914 0.168 0.000 2.378 98 V HA 0.540 4.661 4.120 0.001 0.000 0.288 98 V C -0.789 175.479 176.094 0.289 0.000 1.016 98 V CA -0.712 61.735 62.300 0.244 0.000 0.840 98 V CB 1.591 33.549 31.823 0.226 0.000 0.994 98 V HN 0.842 nan 8.190 nan 0.000 0.431 99 S N 3.566 119.476 115.700 0.349 0.000 2.489 99 S HA 0.827 5.298 4.470 0.001 0.000 0.291 99 S C 0.099 174.958 174.600 0.433 0.000 1.151 99 S CA -0.527 57.870 58.200 0.329 0.000 1.082 99 S CB 1.821 65.233 63.200 0.355 0.000 1.019 99 S HN 1.025 nan 8.310 nan 0.000 0.492 100 A N 2.644 125.624 122.820 0.266 0.000 2.318 100 A HA 0.749 5.070 4.320 0.001 0.000 0.324 100 A C -1.410 176.143 177.584 -0.052 0.000 1.170 100 A CA -0.555 51.514 52.037 0.054 0.000 0.810 100 A CB 0.348 19.336 19.000 -0.020 0.000 1.198 100 A HN 0.724 nan 8.150 nan 0.000 0.484 101 Y N 0.517 120.787 120.300 -0.050 0.000 2.487 101 Y HA 0.603 5.154 4.550 0.001 0.000 0.337 101 Y C 0.523 176.379 175.900 -0.074 0.000 1.076 101 Y CA -0.301 57.794 58.100 -0.010 0.000 1.115 101 Y CB 2.017 40.505 38.460 0.047 0.000 1.235 101 Y HN 0.694 nan 8.280 nan 0.000 0.468 102 Q N 0.419 120.265 119.800 0.076 0.000 2.345 102 Q HA 0.297 4.638 4.340 0.001 0.000 0.275 102 Q C -1.200 174.822 176.000 0.036 0.000 1.063 102 Q CA -0.997 54.776 55.803 -0.049 0.000 0.819 102 Q CB 2.092 30.764 28.738 -0.110 0.000 1.356 102 Q HN 0.883 nan 8.270 nan 0.000 0.418 103 H N 1.266 120.382 119.070 0.077 0.000 2.713 103 H HA -0.213 4.344 4.556 0.001 0.000 0.311 103 H C -0.757 174.625 175.328 0.090 0.000 1.175 103 H CA 0.788 56.876 56.048 0.067 0.000 1.143 103 H CB -1.093 28.699 29.762 0.051 0.000 1.434 103 H HN 0.771 nan 8.280 nan 0.000 0.418 104 D N -1.447 119.072 120.400 0.198 0.000 3.041 104 D HA -0.168 4.473 4.640 0.001 0.000 0.220 104 D C -0.075 176.399 176.300 0.291 0.000 1.157 104 D CA 1.507 55.628 54.000 0.202 0.000 0.876 104 D CB -0.581 40.292 40.800 0.122 0.000 1.107 104 D HN 0.654 nan 8.370 nan 0.000 0.422 105 K N -0.093 120.486 120.400 0.299 0.000 2.422 105 K HA 0.483 4.804 4.320 0.001 0.000 0.251 105 K C -0.367 176.181 176.600 -0.086 0.000 0.933 105 K CA -1.081 55.302 56.287 0.160 0.000 0.798 105 K CB 2.418 34.983 32.500 0.107 0.000 1.238 105 K HN -0.099 nan 8.250 nan 0.000 0.428 106 L N 4.834 125.835 121.223 -0.370 0.000 2.462 106 L HA 0.135 4.476 4.340 0.001 0.000 0.272 106 L C 0.577 177.291 176.870 -0.260 0.000 1.166 106 L CA 0.604 55.037 54.840 -0.679 0.000 0.880 106 L CB 0.206 41.946 42.059 -0.532 0.000 1.142 106 L HN 0.795 nan 8.230 nan 0.000 0.473 107 I N 2.159 122.625 120.570 -0.173 0.000 4.181 107 I HA 0.462 4.633 4.170 0.001 0.000 0.331 107 I C -0.270 175.940 176.117 0.155 0.000 1.312 107 I CA -0.270 61.042 61.300 0.021 0.000 1.146 107 I CB 0.402 38.439 38.000 0.060 0.000 1.074 107 I HN 0.460 nan 8.210 nan 0.000 0.402 108 F N 0.638 120.535 119.950 -0.088 0.000 2.680 108 F HA 0.578 5.106 4.527 0.002 0.000 0.315 108 F C -1.326 174.449 175.800 -0.042 0.000 1.099 108 F CA -0.344 57.621 58.000 -0.059 0.000 1.033 108 F CB 1.630 40.620 39.000 -0.017 0.000 1.285 108 F HN -0.126 nan 8.300 nan 0.000 0.457 109 T N 3.624 117.822 114.554 -0.593 0.000 2.933 109 T HA 0.665 5.016 4.350 0.001 0.000 0.305 109 T C -1.910 172.509 174.700 -0.469 0.000 1.092 109 T CA -0.410 61.504 62.100 -0.311 0.000 1.008 109 T CB 1.621 70.403 68.868 -0.144 0.000 1.102 109 T HN 0.751 nan 8.240 nan 0.000 0.469 110 S N 3.944 119.541 115.700 -0.171 0.000 2.571 110 S HA 0.640 5.111 4.470 0.001 0.000 0.284 110 S C -0.771 173.850 174.600 0.035 0.000 1.128 110 S CA -0.730 57.410 58.200 -0.101 0.000 0.970 110 S CB 1.145 64.323 63.200 -0.036 0.000 1.039 110 S HN 0.826 nan 8.310 nan 0.000 0.485 111 M N 6.578 126.227 119.600 0.082 0.000 2.157 111 M HA 0.554 5.035 4.480 0.001 0.000 0.354 111 M C -1.599 174.740 176.300 0.064 0.000 1.170 111 M CA -0.428 54.922 55.300 0.085 0.000 1.060 111 M CB 0.329 32.976 32.600 0.079 0.000 1.615 111 M HN 0.590 nan 8.290 nan 0.000 0.460 112 I N 5.989 126.574 120.570 0.026 0.000 2.436 112 I HA 0.336 4.506 4.170 0.001 0.000 0.289 112 I C -1.345 174.674 176.117 -0.163 0.000 1.010 112 I CA -0.985 60.244 61.300 -0.119 0.000 1.098 112 I CB 1.715 39.632 38.000 -0.138 0.000 1.266 112 I HN 0.569 nan 8.210 nan 0.000 0.434 113 L N 6.611 127.664 121.223 -0.284 0.000 2.309 113 L HA 0.550 4.891 4.340 0.001 0.000 0.282 113 L C -0.701 176.032 176.870 -0.229 0.000 1.036 113 L CA 0.050 54.793 54.840 -0.162 0.000 0.806 113 L CB 0.916 42.860 42.059 -0.191 0.000 1.220 113 L HN 0.299 nan 8.230 nan 0.000 0.429 114 F N 1.243 121.343 119.950 0.250 0.000 2.577 114 F HA 0.866 5.394 4.527 0.001 0.000 0.318 114 F C 0.206 176.302 175.800 0.493 0.000 1.065 114 F CA -0.736 57.459 58.000 0.324 0.000 0.929 114 F CB 2.030 41.219 39.000 0.316 0.000 1.237 114 F HN 0.493 nan 8.300 nan 0.000 0.468 115 A N 1.118 124.319 122.820 0.636 0.000 2.454 115 A HA 0.740 5.061 4.320 0.001 0.000 0.302 115 A C -1.525 176.122 177.584 0.105 0.000 1.079 115 A CA -0.870 51.467 52.037 0.499 0.000 0.731 115 A CB 1.634 20.919 19.000 0.475 0.000 1.299 115 A HN 0.620 nan 8.150 nan 0.000 0.413 116 V N 2.037 121.728 119.914 -0.371 0.000 2.732 116 V HA 0.234 4.355 4.120 0.001 0.000 0.297 116 V C 0.729 176.689 176.094 -0.224 0.000 1.060 116 V CA 0.127 61.968 62.300 -0.766 0.000 1.038 116 V CB 0.751 31.978 31.823 -0.993 0.000 1.003 116 V HN 1.123 nan 8.190 nan 0.000 0.481 117 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 117 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 117 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 117 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481