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 3m2m_1_B DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGECLKVRGE LAPDAKSFVL NLGKDSNNLC LHFNPRFNXX DATA SEQUENCE XXANTIVCNS KDDGTWGTEQ REXXXXXXPG SITEVXITFD QADLTIKLPD DATA SEQUENCE GHEFKFPNRL NMEAINYMAA DGDFKIKXVA FE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.071 3.960 0.184 0.000 0.244 3 G C 0.000 174.922 174.900 0.037 0.000 0.946 3 G CA 0.000 45.131 45.100 0.052 0.000 0.502 4 L N 1.700 122.931 121.223 0.015 0.000 2.514 4 L HA 0.567 5.017 4.340 0.184 0.000 0.280 4 L C -0.359 176.507 176.870 -0.007 0.000 1.223 4 L CA -0.003 54.837 54.840 -0.001 0.000 0.864 4 L CB 0.687 42.732 42.059 -0.023 0.000 1.118 4 L HN 0.326 nan 8.230 nan 0.000 0.494 5 V N 4.909 124.815 119.914 -0.013 0.000 2.569 5 V HA 0.724 4.954 4.120 0.184 0.000 0.301 5 V C -0.168 175.897 176.094 -0.049 0.000 1.044 5 V CA -0.340 61.928 62.300 -0.055 0.000 0.874 5 V CB 1.289 33.122 31.823 0.016 0.000 1.002 5 V HN 0.930 nan 8.190 nan 0.000 0.424 6 A N 3.623 126.378 122.820 -0.108 0.000 2.350 6 A HA 1.006 5.437 4.320 0.184 0.000 0.324 6 A C -0.049 177.513 177.584 -0.036 0.000 1.118 6 A CA -0.175 51.842 52.037 -0.034 0.000 0.783 6 A CB 1.868 20.876 19.000 0.015 0.000 1.236 6 A HN 1.209 nan 8.150 nan 0.000 0.457 7 S N 1.148 116.875 115.700 0.045 0.000 2.697 7 S HA 0.616 5.197 4.470 0.184 0.000 0.289 7 S C 0.192 174.827 174.600 0.059 0.000 1.149 7 S CA -0.365 57.897 58.200 0.103 0.000 0.850 7 S CB 1.164 64.466 63.200 0.171 0.000 1.151 7 S HN 0.898 nan 8.310 nan 0.000 0.491 8 N N -0.480 118.255 118.700 0.059 0.000 2.778 8 N HA -0.148 4.703 4.740 0.184 0.000 0.249 8 N C -0.003 175.494 175.510 -0.022 0.000 1.069 8 N CA 1.131 54.192 53.050 0.018 0.000 0.831 8 N CB -1.495 36.998 38.487 0.009 0.000 1.142 8 N HN 0.908 nan 8.380 nan 0.000 0.573 9 L N -0.539 120.676 121.223 -0.014 0.000 2.437 9 L HA 0.345 4.795 4.340 0.184 0.000 0.243 9 L C 0.481 177.300 176.870 -0.085 0.000 1.346 9 L CA -0.424 54.360 54.840 -0.092 0.000 1.233 9 L CB -0.380 41.685 42.059 0.010 0.000 1.436 9 L HN -0.058 nan 8.230 nan 0.000 0.416 10 N N 2.148 120.800 118.700 -0.081 0.000 2.348 10 N HA -0.035 4.816 4.740 0.184 0.000 0.286 10 N C -0.735 174.759 175.510 -0.027 0.000 1.371 10 N CA 0.351 53.380 53.050 -0.035 0.000 0.966 10 N CB 0.189 38.655 38.487 -0.035 0.000 1.356 10 N HN 0.529 nan 8.380 nan 0.000 0.490 11 L N 3.537 124.792 121.223 0.053 0.000 2.313 11 L HA 0.464 4.914 4.340 0.184 0.000 0.283 11 L C -0.308 176.723 176.870 0.268 0.000 1.013 11 L CA -0.495 54.432 54.840 0.145 0.000 0.816 11 L CB 1.152 43.321 42.059 0.184 0.000 1.236 11 L HN 0.559 nan 8.230 nan 0.000 0.419 12 K N 4.942 125.495 120.400 0.254 0.000 2.238 12 K HA 0.552 4.982 4.320 0.184 0.000 0.239 12 K C -2.463 174.185 176.600 0.081 0.000 0.987 12 K CA -1.871 54.553 56.287 0.230 0.000 0.857 12 K CB 1.157 33.707 32.500 0.083 0.000 1.154 12 K HN 0.376 nan 8.250 nan 0.000 0.439 13 P HA -0.045 nan 4.420 nan 0.000 0.264 13 P C 0.392 177.515 177.300 -0.294 0.000 1.193 13 P CA 1.037 63.684 63.100 -0.754 0.000 0.763 13 P CB 0.447 31.734 31.700 -0.689 0.000 0.810 14 G N 1.887 110.552 108.800 -0.225 0.000 2.218 14 G HA2 -0.180 3.891 3.960 0.184 0.000 0.216 14 G HA3 -0.180 3.891 3.960 0.184 0.000 0.216 14 G C 0.002 174.894 174.900 -0.013 0.000 0.994 14 G CA -0.406 44.638 45.100 -0.093 0.000 0.637 14 G HN 0.530 nan 8.290 nan 0.000 0.505 15 E N -0.233 119.991 120.200 0.041 0.000 2.283 15 E HA 0.520 4.981 4.350 0.184 0.000 0.271 15 E C -0.397 176.280 176.600 0.128 0.000 1.031 15 E CA -0.327 56.135 56.400 0.104 0.000 0.868 15 E CB 2.096 31.892 29.700 0.160 0.000 1.094 15 E HN 0.280 nan 8.360 nan 0.000 0.401 16 C N 3.642 123.003 119.300 0.102 0.000 2.298 16 C HA 0.470 5.040 4.460 0.184 0.000 0.323 16 C C -0.796 174.220 174.990 0.043 0.000 1.284 16 C CA -0.694 58.361 59.018 0.063 0.000 1.577 16 C CB -0.480 27.271 27.740 0.019 0.000 2.249 16 C HN 0.607 nan 8.230 nan 0.000 0.497 17 L N 6.227 127.458 121.223 0.012 0.000 2.257 17 L HA 0.512 4.962 4.340 0.184 0.000 0.290 17 L C -0.039 176.744 176.870 -0.145 0.000 1.044 17 L CA 0.396 55.178 54.840 -0.096 0.000 0.810 17 L CB 0.375 42.408 42.059 -0.044 0.000 1.193 17 L HN 0.746 nan 8.230 nan 0.000 0.425 18 K N 4.602 124.874 120.400 -0.213 0.000 2.265 18 K HA 0.637 5.067 4.320 0.184 0.000 0.267 18 K C -1.677 174.829 176.600 -0.158 0.000 0.994 18 K CA -0.647 55.550 56.287 -0.150 0.000 0.860 18 K CB 1.262 33.690 32.500 -0.121 0.000 1.099 18 K HN 0.526 nan 8.250 nan 0.000 0.448 19 V N 5.143 125.013 119.914 -0.073 0.000 2.487 19 V HA 0.473 4.704 4.120 0.184 0.000 0.298 19 V C -0.484 175.652 176.094 0.070 0.000 1.028 19 V CA -0.861 61.434 62.300 -0.009 0.000 0.860 19 V CB 1.479 33.345 31.823 0.072 0.000 0.991 19 V HN 0.780 nan 8.190 nan 0.000 0.427 20 R N 2.851 123.361 120.500 0.018 0.000 2.561 20 R HA 0.792 5.243 4.340 0.184 0.000 0.297 20 R C -0.337 175.881 176.300 -0.137 0.000 0.969 20 R CA -0.162 55.950 56.100 0.019 0.000 0.879 20 R CB 2.183 32.468 30.300 -0.025 0.000 1.178 20 R HN 0.916 nan 8.270 nan 0.000 0.445 21 G N 1.905 110.584 108.800 -0.202 0.000 2.721 21 G HA2 0.326 4.397 3.960 0.184 0.000 0.296 21 G HA3 0.326 4.397 3.960 0.184 0.000 0.296 21 G C -1.674 173.048 174.900 -0.297 0.000 1.383 21 G CA -0.805 43.934 45.100 -0.602 0.000 0.788 21 G HN 0.631 nan 8.290 nan 0.000 0.500 22 E N -0.053 119.958 120.200 -0.316 0.000 2.222 22 E HA 0.604 5.065 4.350 0.184 0.000 0.267 22 E C -0.828 175.754 176.600 -0.030 0.000 0.884 22 E CA -0.947 55.394 56.400 -0.099 0.000 0.764 22 E CB 2.038 31.689 29.700 -0.082 0.000 1.169 22 E HN 0.186 nan 8.360 nan 0.000 0.413 23 L N 2.050 123.317 121.223 0.073 0.000 2.395 23 L HA 0.416 4.866 4.340 0.184 0.000 0.269 23 L C 0.846 177.766 176.870 0.084 0.000 1.133 23 L CA -0.297 54.622 54.840 0.132 0.000 0.812 23 L CB 0.571 42.727 42.059 0.162 0.000 1.125 23 L HN 0.869 nan 8.230 nan 0.000 0.452 24 A N 4.798 127.680 122.820 0.104 0.000 2.429 24 A HA 0.313 4.744 4.320 0.184 0.000 0.242 24 A C -1.405 176.224 177.584 0.075 0.000 1.088 24 A CA -0.690 51.391 52.037 0.073 0.000 0.784 24 A CB -0.411 18.638 19.000 0.081 0.000 1.038 24 A HN 0.667 nan 8.150 nan 0.000 0.501 25 P HA -0.114 nan 4.420 nan 0.000 0.216 25 P C 0.290 177.626 177.300 0.061 0.000 1.153 25 P CA 1.603 64.729 63.100 0.043 0.000 0.848 25 P CB 0.029 31.746 31.700 0.029 0.000 0.787 26 D N -1.130 119.312 120.400 0.071 0.000 2.561 26 D HA 0.167 4.918 4.640 0.184 0.000 0.232 26 D C 0.056 176.432 176.300 0.127 0.000 1.198 26 D CA -0.514 53.536 54.000 0.083 0.000 0.826 26 D CB -0.766 40.070 40.800 0.059 0.000 0.992 26 D HN -0.024 nan 8.370 nan 0.000 0.490 27 A N 0.644 123.572 122.820 0.179 0.000 2.545 27 A HA 0.074 4.504 4.320 0.184 0.000 0.253 27 A C 1.127 178.950 177.584 0.398 0.000 1.074 27 A CA 0.071 52.285 52.037 0.294 0.000 0.760 27 A CB 0.544 19.782 19.000 0.398 0.000 1.005 27 A HN 0.051 nan 8.150 nan 0.000 0.506 28 K N 0.702 121.197 120.400 0.159 0.000 2.286 28 K HA 0.173 4.604 4.320 0.184 0.000 0.203 28 K C 0.666 176.851 176.600 -0.691 0.000 1.078 28 K CA 1.284 57.535 56.287 -0.059 0.000 0.957 28 K CB 0.358 32.822 32.500 -0.061 0.000 1.018 28 K HN 0.950 nan 8.250 nan 0.000 0.484 29 S N -1.258 114.151 115.700 -0.485 0.000 2.643 29 S HA 0.705 5.285 4.470 0.184 0.000 0.270 29 S C -1.372 173.138 174.600 -0.150 0.000 1.166 29 S CA -0.984 56.835 58.200 -0.635 0.000 0.815 29 S CB 0.882 63.772 63.200 -0.515 0.000 1.139 29 S HN 0.132 nan 8.310 nan 0.000 0.472 30 F N -1.228 118.543 119.950 -0.298 0.000 2.713 30 F HA 0.880 5.518 4.527 0.184 0.000 0.311 30 F C -2.084 173.590 175.800 -0.211 0.000 1.141 30 F CA -1.102 56.808 58.000 -0.151 0.000 0.939 30 F CB 0.890 39.856 39.000 -0.058 0.000 1.325 30 F HN 0.550 nan 8.300 nan 0.000 0.453 31 V N 2.075 122.072 119.914 0.138 0.000 2.876 31 V HA 0.690 4.921 4.120 0.184 0.000 0.312 31 V C -1.446 174.762 176.094 0.190 0.000 1.085 31 V CA -0.678 61.609 62.300 -0.021 0.000 0.945 31 V CB 1.907 33.722 31.823 -0.013 0.000 1.017 31 V HN 0.767 nan 8.190 nan 0.000 0.428 32 L N 4.007 125.309 121.223 0.131 0.000 2.406 32 L HA 0.592 5.042 4.340 0.184 0.000 0.272 32 L C -0.469 176.494 176.870 0.156 0.000 0.980 32 L CA -0.153 54.810 54.840 0.204 0.000 0.831 32 L CB 1.929 44.156 42.059 0.280 0.000 1.253 32 L HN 0.596 nan 8.230 nan 0.000 0.406 33 N N 5.190 123.990 118.700 0.166 0.000 2.372 33 N HA 0.676 5.527 4.740 0.184 0.000 0.291 33 N C -1.212 174.392 175.510 0.156 0.000 1.024 33 N CA -0.380 52.806 53.050 0.226 0.000 0.873 33 N CB 2.529 41.219 38.487 0.337 0.000 1.206 33 N HN 0.404 nan 8.380 nan 0.000 0.486 34 L N 0.665 121.988 121.223 0.166 0.000 2.370 34 L HA 0.832 5.283 4.340 0.184 0.000 0.266 34 L C 0.779 177.744 176.870 0.157 0.000 1.002 34 L CA -0.670 54.240 54.840 0.116 0.000 0.818 34 L CB 2.199 44.269 42.059 0.018 0.000 1.325 34 L HN 0.718 nan 8.230 nan 0.000 0.418 35 G N 1.162 110.060 108.800 0.164 0.000 2.513 35 G HA2 0.073 4.143 3.960 0.184 0.000 0.182 35 G HA3 0.073 4.143 3.960 0.184 0.000 0.182 35 G C -0.437 174.531 174.900 0.113 0.000 1.190 35 G CA -0.362 44.804 45.100 0.110 0.000 0.987 35 G HN 0.351 nan 8.290 nan 0.000 0.479 36 K N 0.731 121.158 120.400 0.045 0.000 2.214 36 K HA 0.261 4.691 4.320 0.184 0.000 0.201 36 K C 0.615 177.177 176.600 -0.063 0.000 1.049 36 K CA 1.719 58.015 56.287 0.015 0.000 0.978 36 K CB 0.269 32.757 32.500 -0.021 0.000 0.842 36 K HN 0.803 nan 8.250 nan 0.000 0.474 37 D N -1.750 118.489 120.400 -0.268 0.000 2.825 37 D HA 0.023 4.774 4.640 0.184 0.000 0.327 37 D C 0.435 176.200 176.300 -0.891 0.000 1.277 37 D CA -0.192 53.406 54.000 -0.670 0.000 0.950 37 D CB 0.675 41.259 40.800 -0.360 0.000 1.438 37 D HN -0.107 nan 8.370 nan 0.000 0.526 38 S N -0.551 114.607 115.700 -0.904 0.000 2.440 38 S HA -0.146 4.435 4.470 0.184 0.000 0.238 38 S C 0.874 175.309 174.600 -0.276 0.000 1.010 38 S CA 0.881 58.788 58.200 -0.490 0.000 0.972 38 S CB -0.501 62.544 63.200 -0.258 0.000 0.774 38 S HN 0.446 nan 8.310 nan 0.000 0.501 39 N N 1.650 120.187 118.700 -0.272 0.000 2.205 39 N HA 0.165 5.015 4.740 0.184 0.000 0.201 39 N C -0.654 174.726 175.510 -0.216 0.000 1.128 39 N CA 0.061 52.966 53.050 -0.241 0.000 0.867 39 N CB 0.178 38.547 38.487 -0.196 0.000 0.996 39 N HN 0.449 nan 8.380 nan 0.000 0.503 40 N N 1.140 119.732 118.700 -0.180 0.000 2.716 40 N HA 0.273 5.124 4.740 0.184 0.000 0.253 40 N C -1.128 174.351 175.510 -0.052 0.000 1.170 40 N CA -0.123 52.860 53.050 -0.111 0.000 0.807 40 N CB 1.721 40.155 38.487 -0.088 0.000 1.183 40 N HN -0.015 nan 8.380 nan 0.000 0.524 41 L N 1.248 122.457 121.223 -0.024 0.000 2.305 41 L HA 0.404 4.855 4.340 0.184 0.000 0.284 41 L C 1.719 178.657 176.870 0.115 0.000 1.013 41 L CA -0.892 53.992 54.840 0.072 0.000 0.819 41 L CB 1.433 43.563 42.059 0.118 0.000 1.227 41 L HN 0.513 nan 8.230 nan 0.000 0.417 42 C N 1.482 120.853 119.300 0.118 0.000 2.514 42 C HA 0.372 4.943 4.460 0.184 0.000 0.271 42 C C 0.353 175.492 174.990 0.248 0.000 1.399 42 C CA -0.242 58.874 59.018 0.162 0.000 1.765 42 C CB -0.673 27.120 27.740 0.089 0.000 1.893 42 C HN 0.653 nan 8.230 nan 0.000 0.531 43 L N 0.462 121.792 121.223 0.179 0.000 2.505 43 L HA 0.533 4.984 4.340 0.184 0.000 0.266 43 L C -1.251 175.724 176.870 0.175 0.000 0.954 43 L CA -0.555 54.358 54.840 0.122 0.000 0.852 43 L CB 1.218 43.313 42.059 0.060 0.000 1.282 43 L HN 0.372 nan 8.230 nan 0.000 0.403 44 H N 4.899 123.994 119.070 0.041 0.000 2.697 44 H HA 0.409 5.075 4.556 0.183 0.000 0.270 44 H C -1.777 173.564 175.328 0.023 0.000 1.188 44 H CA -0.503 55.608 56.048 0.105 0.000 1.322 44 H CB 0.492 30.384 29.762 0.216 0.000 1.405 44 H HN 0.504 nan 8.280 nan 0.000 0.502 45 F N 4.957 124.700 119.950 -0.344 0.000 2.413 45 F HA 0.283 4.920 4.527 0.183 0.000 0.359 45 F C -0.373 175.112 175.800 -0.526 0.000 1.122 45 F CA -0.346 57.445 58.000 -0.348 0.000 1.160 45 F CB 0.260 39.147 39.000 -0.188 0.000 1.146 45 F HN 0.666 nan 8.300 nan 0.000 0.514 46 N N 8.614 126.735 118.700 -0.965 0.000 2.716 46 N HA 0.307 5.158 4.740 0.184 0.000 0.253 46 N C -3.063 171.874 175.510 -0.956 0.000 1.170 46 N CA -1.831 50.653 53.050 -0.942 0.000 0.807 46 N CB 1.327 39.399 38.487 -0.692 0.000 1.183 46 N HN 0.226 nan 8.380 nan 0.000 0.524 47 P HA 0.260 nan 4.420 nan 0.000 0.278 47 P C -1.104 175.739 177.300 -0.762 0.000 1.238 47 P CA -0.210 62.353 63.100 -0.895 0.000 0.794 47 P CB 1.526 32.689 31.700 -0.895 0.000 0.955 48 R N 1.466 121.654 120.500 -0.520 0.000 2.698 48 R HA 0.471 4.921 4.340 0.184 0.000 0.275 48 R C 0.086 176.245 176.300 -0.235 0.000 1.001 48 R CA -0.548 55.184 56.100 -0.613 0.000 0.896 48 R CB 1.578 31.638 30.300 -0.400 0.000 1.218 48 R HN 0.436 nan 8.270 nan 0.000 0.462 49 F N -0.573 119.327 119.950 -0.084 0.000 2.746 49 F HA 0.379 5.015 4.527 0.181 0.000 0.313 49 F C 0.542 176.316 175.800 -0.044 0.000 1.095 49 F CA -0.599 57.373 58.000 -0.048 0.000 1.224 49 F CB 0.756 39.747 39.000 -0.016 0.000 1.060 49 F HN 0.497 nan 8.300 nan 0.000 0.584 56 N N 0.415 119.097 118.700 -0.030 0.000 2.471 56 N HA -0.127 4.724 4.740 0.184 0.000 0.286 56 N C -0.354 175.135 175.510 -0.035 0.000 1.327 56 N CA 1.906 54.960 53.050 0.006 0.000 0.657 56 N CB -0.551 37.958 38.487 0.037 0.000 0.901 56 N HN 1.243 nan 8.380 nan 0.000 0.531 57 T N 0.582 115.086 114.554 -0.083 0.000 2.718 57 T HA 0.606 5.067 4.350 0.184 0.000 0.306 57 T C -1.260 173.323 174.700 -0.194 0.000 1.485 57 T CA -0.591 61.438 62.100 -0.118 0.000 0.997 57 T CB 1.271 70.068 68.868 -0.120 0.000 1.504 57 T HN 0.201 nan 8.240 nan 0.000 0.497 58 I N 2.965 123.402 120.570 -0.222 0.000 2.405 58 I HA 0.393 4.674 4.170 0.184 0.000 0.280 58 I C -0.155 175.784 176.117 -0.297 0.000 1.027 58 I CA -0.861 60.243 61.300 -0.326 0.000 1.161 58 I CB 1.593 39.422 38.000 -0.284 0.000 1.300 58 I HN 0.330 nan 8.210 nan 0.000 0.463 59 V N 5.433 125.155 119.914 -0.319 0.000 2.614 59 V HA 0.157 4.388 4.120 0.184 0.000 0.291 59 V C 0.114 176.067 176.094 -0.236 0.000 1.049 59 V CA -0.009 62.152 62.300 -0.231 0.000 1.038 59 V CB 1.251 32.946 31.823 -0.213 0.000 0.980 59 V HN 0.763 nan 8.190 nan 0.000 0.481 60 C N 5.012 124.221 119.300 -0.151 0.000 2.563 60 C HA 0.783 5.353 4.460 0.184 0.000 0.314 60 C C 0.103 174.996 174.990 -0.161 0.000 1.199 60 C CA -0.568 58.300 59.018 -0.250 0.000 1.564 60 C CB 1.611 29.117 27.740 -0.390 0.000 2.173 60 C HN 0.996 nan 8.230 nan 0.000 0.485 61 N N 0.074 118.675 118.700 -0.166 0.000 3.179 61 N HA 0.616 5.467 4.740 0.184 0.000 0.250 61 N C -1.353 174.360 175.510 0.338 0.000 1.507 61 N CA -0.145 53.031 53.050 0.211 0.000 0.883 61 N CB 2.109 40.746 38.487 0.249 0.000 1.435 61 N HN 0.813 nan 8.380 nan 0.000 0.532 62 S N -0.524 115.455 115.700 0.465 0.000 2.599 62 S HA 0.682 5.263 4.470 0.184 0.000 0.287 62 S C -1.215 173.533 174.600 0.247 0.000 1.105 62 S CA -0.795 57.625 58.200 0.367 0.000 0.899 62 S CB 2.448 65.865 63.200 0.361 0.000 1.100 62 S HN 0.572 nan 8.310 nan 0.000 0.482 63 K N 0.843 121.270 120.400 0.046 0.000 2.471 63 K HA 0.388 4.819 4.320 0.184 0.000 0.252 63 K C -2.068 174.445 176.600 -0.144 0.000 0.938 63 K CA -0.389 55.772 56.287 -0.210 0.000 0.796 63 K CB 1.523 33.647 32.500 -0.626 0.000 1.161 63 K HN 0.726 nan 8.250 nan 0.000 0.425 64 D N 3.087 123.411 120.400 -0.127 0.000 2.217 64 D HA 0.108 4.858 4.640 0.184 0.000 0.243 64 D C -0.395 175.831 176.300 -0.123 0.000 1.054 64 D CA 0.154 54.102 54.000 -0.087 0.000 0.838 64 D CB 1.280 42.057 40.800 -0.037 0.000 1.162 64 D HN 0.741 nan 8.370 nan 0.000 0.472 65 D N 3.094 123.428 120.400 -0.110 0.000 2.730 65 D HA -0.227 4.524 4.640 0.184 0.000 0.227 65 D C 1.054 177.265 176.300 -0.149 0.000 1.196 65 D CA 1.996 55.929 54.000 -0.112 0.000 0.620 65 D CB -1.025 39.730 40.800 -0.076 0.000 1.012 65 D HN 0.838 nan 8.370 nan 0.000 0.411 66 G N -0.967 107.699 108.800 -0.222 0.000 2.199 66 G HA2 -0.273 3.798 3.960 0.184 0.000 0.254 66 G HA3 -0.273 3.798 3.960 0.184 0.000 0.254 66 G C 0.399 175.072 174.900 -0.377 0.000 0.982 66 G CA 1.085 46.009 45.100 -0.293 0.000 0.632 66 G HN 1.311 nan 8.290 nan 0.000 0.529 67 T N -1.448 112.930 114.554 -0.293 0.000 2.794 67 T HA 0.570 5.031 4.350 0.184 0.000 0.280 67 T C 0.461 175.013 174.700 -0.247 0.000 0.987 67 T CA -0.536 61.422 62.100 -0.238 0.000 0.993 67 T CB 1.282 70.098 68.868 -0.085 0.000 0.939 67 T HN 0.370 nan 8.240 nan 0.000 0.449 68 W N 2.007 123.293 121.300 -0.024 0.000 1.979 68 W HA 0.508 5.276 4.660 0.180 0.000 0.359 68 W C 1.185 177.709 176.519 0.008 0.000 1.354 68 W CA 0.217 57.550 57.345 -0.020 0.000 1.359 68 W CB 0.316 29.749 29.460 -0.044 0.000 1.248 68 W HN 1.119 nan 8.180 nan 0.000 0.641 69 G N -0.808 108.198 108.800 0.344 0.000 3.262 69 G HA2 0.480 4.550 3.960 0.184 0.000 0.229 69 G HA3 0.480 4.550 3.960 0.184 0.000 0.229 69 G C -1.167 173.850 174.900 0.195 0.000 1.280 69 G CA -0.915 44.315 45.100 0.217 0.000 0.951 69 G HN 0.253 nan 8.290 nan 0.000 0.589 70 T N 0.977 115.625 114.554 0.157 0.000 2.769 70 T HA 0.263 4.723 4.350 0.184 0.000 0.293 70 T C 0.279 175.081 174.700 0.170 0.000 0.931 70 T CA -0.020 62.156 62.100 0.127 0.000 1.139 70 T CB 0.979 69.903 68.868 0.093 0.000 0.881 70 T HN 0.530 nan 8.240 nan 0.000 0.532 71 E N 3.872 124.141 120.200 0.115 0.000 2.217 71 E HA 0.060 4.520 4.350 0.184 0.000 0.279 71 E C -0.187 176.478 176.600 0.107 0.000 1.068 71 E CA -0.487 55.974 56.400 0.101 0.000 0.882 71 E CB 0.592 30.294 29.700 0.003 0.000 1.039 71 E HN 0.599 nan 8.360 nan 0.000 0.418 72 Q N 4.520 124.434 119.800 0.190 0.000 2.235 72 Q HA 0.300 4.751 4.340 0.184 0.000 0.250 72 Q C -0.657 175.370 176.000 0.045 0.000 0.909 72 Q CA -0.467 55.435 55.803 0.165 0.000 0.910 72 Q CB 1.014 29.962 28.738 0.351 0.000 1.223 72 Q HN 0.582 nan 8.270 nan 0.000 0.432 73 R N 1.535 122.030 120.500 -0.008 0.000 2.930 73 R HA 0.598 5.049 4.340 0.184 0.000 0.257 73 R C -0.953 175.279 176.300 -0.114 0.000 1.107 73 R CA -0.675 55.377 56.100 -0.080 0.000 0.999 73 R CB 1.903 32.157 30.300 -0.075 0.000 1.209 73 R HN 0.889 nan 8.270 nan 0.000 0.486 82 G N -0.005 108.811 108.800 0.027 0.000 2.230 82 G HA2 -0.203 3.868 3.960 0.184 0.000 0.270 82 G HA3 -0.203 3.868 3.960 0.184 0.000 0.270 82 G C 0.510 175.412 174.900 0.003 0.000 0.987 82 G CA 1.379 46.488 45.100 0.015 0.000 0.664 82 G HN 1.117 nan 8.290 nan 0.000 0.539 83 S N -1.046 114.655 115.700 0.001 0.000 2.690 83 S HA 0.788 5.369 4.470 0.184 0.000 0.285 83 S C -0.284 174.321 174.600 0.008 0.000 1.135 83 S CA -0.774 57.424 58.200 -0.002 0.000 1.020 83 S CB 1.728 64.922 63.200 -0.011 0.000 1.159 83 S HN 0.447 nan 8.310 nan 0.000 0.534 84 I N 1.890 122.465 120.570 0.008 0.000 2.464 84 I HA 0.321 4.602 4.170 0.184 0.000 0.277 84 I C 0.538 176.679 176.117 0.041 0.000 1.040 84 I CA 0.002 61.310 61.300 0.013 0.000 1.153 84 I CB 1.064 39.056 38.000 -0.013 0.000 1.274 84 I HN 0.922 nan 8.210 nan 0.000 0.469 85 T N 1.497 116.108 114.554 0.094 0.000 2.852 85 T HA 0.752 5.213 4.350 0.184 0.000 0.281 85 T C -0.268 174.512 174.700 0.132 0.000 0.993 85 T CA -0.765 61.396 62.100 0.102 0.000 0.933 85 T CB 1.938 70.871 68.868 0.108 0.000 1.187 85 T HN 0.510 nan 8.240 nan 0.000 0.559 86 E N -0.574 119.691 120.200 0.109 0.000 2.335 86 E HA 0.567 5.027 4.350 0.184 0.000 0.280 86 E C -1.811 174.830 176.600 0.068 0.000 0.918 86 E CA -0.802 55.655 56.400 0.095 0.000 0.765 86 E CB 2.204 31.931 29.700 0.045 0.000 1.218 86 E HN 0.499 nan 8.360 nan 0.000 0.425 90 T N 5.141 119.703 114.554 0.013 0.000 2.883 90 T HA 0.841 5.301 4.350 0.184 0.000 0.296 90 T C -0.998 173.853 174.700 0.251 0.000 1.117 90 T CA -0.724 61.454 62.100 0.130 0.000 1.006 90 T CB 2.439 71.334 68.868 0.045 0.000 1.191 90 T HN 0.546 nan 8.240 nan 0.000 0.508 91 F N -0.095 119.851 119.950 -0.007 0.000 2.779 91 F HA 0.823 5.462 4.527 0.186 0.000 0.316 91 F C -1.788 174.019 175.800 0.011 0.000 1.164 91 F CA -1.089 56.915 58.000 0.007 0.000 0.924 91 F CB 1.483 40.500 39.000 0.028 0.000 1.348 91 F HN 0.677 nan 8.300 nan 0.000 0.467 92 D N -0.554 119.712 120.400 -0.222 0.000 2.921 92 D HA 0.182 4.933 4.640 0.184 0.000 0.329 92 D C 0.197 176.441 176.300 -0.094 0.000 1.293 92 D CA -0.366 53.437 54.000 -0.329 0.000 0.964 92 D CB 0.303 41.002 40.800 -0.170 0.000 1.435 92 D HN 0.434 nan 8.370 nan 0.000 0.548 93 Q N -0.163 119.593 119.800 -0.074 0.000 2.061 93 Q HA -0.038 4.413 4.340 0.184 0.000 0.204 93 Q C 1.983 178.003 176.000 0.034 0.000 0.984 93 Q CA 2.544 58.347 55.803 0.001 0.000 0.846 93 Q CB -0.929 27.799 28.738 -0.016 0.000 0.902 93 Q HN 0.632 nan 8.270 nan 0.000 0.421 94 A N 1.037 123.867 122.820 0.017 0.000 1.840 94 A HA -0.056 4.375 4.320 0.184 0.000 0.214 94 A C 0.292 177.901 177.584 0.041 0.000 1.198 94 A CA 1.648 53.698 52.037 0.021 0.000 0.608 94 A CB -0.127 18.878 19.000 0.007 0.000 0.839 94 A HN 0.530 nan 8.150 nan 0.000 0.443 95 D N -3.602 116.837 120.400 0.065 0.000 2.639 95 D HA 0.515 5.266 4.640 0.184 0.000 0.271 95 D C -1.194 175.201 176.300 0.158 0.000 1.254 95 D CA -0.793 53.267 54.000 0.100 0.000 0.810 95 D CB 0.302 41.138 40.800 0.059 0.000 1.351 95 D HN 0.027 nan 8.370 nan 0.000 0.427 96 L N -0.116 121.226 121.223 0.198 0.000 2.379 96 L HA 0.646 5.096 4.340 0.184 0.000 0.269 96 L C 0.262 177.180 176.870 0.081 0.000 1.084 96 L CA -0.004 54.952 54.840 0.193 0.000 0.802 96 L CB 1.512 43.688 42.059 0.196 0.000 1.175 96 L HN 0.476 nan 8.230 nan 0.000 0.448 97 T N 2.814 117.366 114.554 -0.002 0.000 2.864 97 T HA 0.600 5.061 4.350 0.184 0.000 0.299 97 T C -0.357 174.181 174.700 -0.271 0.000 1.011 97 T CA -0.250 61.770 62.100 -0.132 0.000 0.975 97 T CB 0.582 69.398 68.868 -0.088 0.000 0.962 97 T HN 0.127 nan 8.240 nan 0.000 0.448 98 I N 3.124 123.364 120.570 -0.550 0.000 2.342 98 I HA 0.377 4.657 4.170 0.184 0.000 0.291 98 I C 0.391 176.143 176.117 -0.608 0.000 1.010 98 I CA -0.254 60.633 61.300 -0.688 0.000 1.308 98 I CB 1.045 38.386 38.000 -1.098 0.000 1.400 98 I HN 0.328 nan 8.210 nan 0.000 0.488 99 K N 7.125 127.305 120.400 -0.367 0.000 2.394 99 K HA 0.563 4.994 4.320 0.184 0.000 0.260 99 K C -0.980 175.540 176.600 -0.133 0.000 0.967 99 K CA -0.568 55.581 56.287 -0.231 0.000 0.855 99 K CB 0.829 33.239 32.500 -0.150 0.000 1.101 99 K HN 0.514 nan 8.250 nan 0.000 0.433 100 L N 5.393 126.593 121.223 -0.039 0.000 2.466 100 L HA 0.282 4.733 4.340 0.184 0.000 0.257 100 L C -1.065 175.845 176.870 0.066 0.000 1.189 100 L CA -1.729 53.157 54.840 0.076 0.000 0.813 100 L CB 0.335 42.521 42.059 0.212 0.000 1.118 100 L HN 0.572 nan 8.230 nan 0.000 0.471 101 P HA -0.188 nan 4.420 nan 0.000 0.221 101 P C 0.477 177.812 177.300 0.058 0.000 1.145 101 P CA 1.248 64.383 63.100 0.057 0.000 0.795 101 P CB -0.056 31.680 31.700 0.060 0.000 0.775 102 D N -1.224 119.226 120.400 0.084 0.000 2.336 102 D HA 0.035 4.786 4.640 0.184 0.000 0.229 102 D C 1.514 177.866 176.300 0.088 0.000 1.061 102 D CA 0.682 54.730 54.000 0.080 0.000 0.875 102 D CB -0.697 40.156 40.800 0.088 0.000 0.904 102 D HN 0.285 nan 8.370 nan 0.000 0.525 103 G N 0.235 109.083 108.800 0.079 0.000 2.299 103 G HA2 -0.325 3.746 3.960 0.184 0.000 0.237 103 G HA3 -0.325 3.746 3.960 0.184 0.000 0.237 103 G C 0.242 175.194 174.900 0.086 0.000 1.027 103 G CA 0.306 45.444 45.100 0.064 0.000 0.619 103 G HN 0.751 nan 8.290 nan 0.000 0.513 104 H N 2.630 121.725 119.070 0.041 0.000 2.897 104 H HA 0.514 5.181 4.556 0.185 0.000 0.347 104 H C 0.424 175.789 175.328 0.062 0.000 1.068 104 H CA 1.024 57.109 56.048 0.063 0.000 1.426 104 H CB 0.419 30.236 29.762 0.091 0.000 1.410 104 H HN 0.703 nan 8.280 nan 0.000 0.597 105 E N 4.461 124.257 120.200 -0.673 0.000 2.343 105 E HA 0.413 4.873 4.350 0.184 0.000 0.278 105 E C -1.532 174.801 176.600 -0.446 0.000 0.910 105 E CA -0.986 55.101 56.400 -0.522 0.000 0.757 105 E CB 1.656 31.185 29.700 -0.285 0.000 1.218 105 E HN 0.436 nan 8.360 nan 0.000 0.435 106 F N -0.395 119.397 119.950 -0.264 0.000 2.631 106 F HA 0.739 5.378 4.527 0.186 0.000 0.328 106 F C -0.798 175.003 175.800 0.002 0.000 1.067 106 F CA -1.220 56.727 58.000 -0.088 0.000 0.969 106 F CB 1.530 40.536 39.000 0.010 0.000 1.332 106 F HN 0.264 nan 8.300 nan 0.000 0.490 107 K N 0.841 121.425 120.400 0.306 0.000 2.281 107 K HA 0.625 5.055 4.320 0.184 0.000 0.242 107 K C -2.114 174.741 176.600 0.425 0.000 0.971 107 K CA -0.785 55.636 56.287 0.223 0.000 0.834 107 K CB 2.745 35.318 32.500 0.122 0.000 1.181 107 K HN 0.728 nan 8.250 nan 0.000 0.435 108 F N 3.394 123.445 119.950 0.168 0.000 2.557 108 F HA 0.327 4.965 4.527 0.185 0.000 0.316 108 F C -2.435 173.439 175.800 0.123 0.000 1.141 108 F CA -2.096 56.012 58.000 0.179 0.000 0.922 108 F CB 1.730 40.866 39.000 0.226 0.000 1.194 108 F HN 0.323 nan 8.300 nan 0.000 0.443 109 P HA -0.040 nan 4.420 nan 0.000 0.266 109 P C -0.812 176.380 177.300 -0.181 0.000 1.195 109 P CA 0.017 62.951 63.100 -0.276 0.000 0.768 109 P CB 0.727 32.239 31.700 -0.314 0.000 0.838 110 N N 2.985 121.682 118.700 -0.004 0.000 3.245 110 N HA 0.036 4.886 4.740 0.184 0.000 0.296 110 N C 1.244 176.776 175.510 0.038 0.000 1.254 110 N CA -0.108 52.991 53.050 0.082 0.000 1.190 110 N CB -0.471 38.102 38.487 0.142 0.000 1.460 110 N HN 0.239 nan 8.380 nan 0.000 0.538 111 R N 0.345 120.845 120.500 -0.000 0.000 2.094 111 R HA -0.158 4.293 4.340 0.184 0.000 0.239 111 R C 1.302 177.622 176.300 0.033 0.000 1.137 111 R CA 1.366 57.467 56.100 0.001 0.000 0.943 111 R CB -0.185 30.118 30.300 0.004 0.000 0.850 111 R HN 0.281 nan 8.270 nan 0.000 0.433 112 L N 0.385 121.643 121.223 0.057 0.000 2.201 112 L HA -0.085 4.365 4.340 0.184 0.000 0.212 112 L C 0.455 177.355 176.870 0.050 0.000 1.105 112 L CA 1.276 56.145 54.840 0.048 0.000 0.775 112 L CB -0.849 41.240 42.059 0.051 0.000 0.913 112 L HN 0.390 nan 8.230 nan 0.000 0.440 113 N N -0.215 118.525 118.700 0.066 0.000 2.780 113 N HA -0.180 4.670 4.740 0.184 0.000 0.247 113 N C -0.014 175.550 175.510 0.090 0.000 1.076 113 N CA 0.080 53.175 53.050 0.075 0.000 0.688 113 N CB -0.538 37.978 38.487 0.049 0.000 0.957 113 N HN 0.388 nan 8.380 nan 0.000 0.551 114 M N -1.373 118.293 119.600 0.111 0.000 2.274 114 M HA 0.353 4.944 4.480 0.184 0.000 0.344 114 M C 0.565 176.993 176.300 0.213 0.000 1.161 114 M CA -0.122 55.248 55.300 0.117 0.000 1.126 114 M CB 1.221 33.867 32.600 0.077 0.000 1.522 114 M HN -0.095 nan 8.290 nan 0.000 0.461 115 E N 1.128 121.440 120.200 0.186 0.000 2.474 115 E HA 0.430 4.890 4.350 0.184 0.000 0.195 115 E C -0.509 176.283 176.600 0.320 0.000 1.039 115 E CA 0.092 56.631 56.400 0.232 0.000 0.881 115 E CB 0.794 30.560 29.700 0.111 0.000 0.970 115 E HN 0.749 nan 8.360 nan 0.000 0.486 116 A N 0.390 123.365 122.820 0.258 0.000 2.520 116 A HA 0.633 5.063 4.320 0.184 0.000 0.298 116 A C -1.221 176.393 177.584 0.051 0.000 1.051 116 A CA -0.644 51.520 52.037 0.211 0.000 0.690 116 A CB 1.126 20.202 19.000 0.126 0.000 1.281 116 A HN 0.101 nan 8.150 nan 0.000 0.402 117 I N 1.841 122.396 120.570 -0.024 0.000 2.382 117 I HA 0.293 4.574 4.170 0.184 0.000 0.286 117 I C -0.058 176.067 176.117 0.013 0.000 1.002 117 I CA -0.341 60.905 61.300 -0.089 0.000 1.135 117 I CB 1.844 39.689 38.000 -0.257 0.000 1.288 117 I HN 0.821 nan 8.210 nan 0.000 0.448 118 N N 4.107 122.841 118.700 0.056 0.000 2.171 118 N HA 0.108 4.958 4.740 0.184 0.000 0.212 118 N C -0.928 174.674 175.510 0.153 0.000 1.184 118 N CA -0.197 52.902 53.050 0.081 0.000 0.888 118 N CB 0.689 39.217 38.487 0.068 0.000 1.038 118 N HN 0.497 nan 8.380 nan 0.000 0.517 119 Y N 1.041 121.348 120.300 0.011 0.000 2.442 119 Y HA 0.607 5.286 4.550 0.214 0.000 0.344 119 Y C -1.369 174.557 175.900 0.042 0.000 0.976 119 Y CA -1.107 57.009 58.100 0.027 0.000 1.040 119 Y CB 1.196 39.667 38.460 0.018 0.000 1.228 119 Y HN -0.213 nan 8.280 nan 0.000 0.451 120 M N 5.285 124.479 119.600 -0.676 0.000 2.433 120 M HA 0.862 5.452 4.480 0.184 0.000 0.290 120 M C -2.119 173.768 176.300 -0.687 0.000 1.173 120 M CA -0.619 54.388 55.300 -0.488 0.000 0.905 120 M CB 2.154 34.656 32.600 -0.162 0.000 1.692 120 M HN 0.864 nan 8.290 nan 0.000 0.462 121 A N 2.766 125.374 122.820 -0.353 0.000 2.459 121 A HA 0.893 5.324 4.320 0.184 0.000 0.296 121 A C -1.567 176.040 177.584 0.039 0.000 1.039 121 A CA -0.454 51.487 52.037 -0.160 0.000 0.698 121 A CB 1.461 20.431 19.000 -0.050 0.000 1.261 121 A HN 1.041 nan 8.150 nan 0.000 0.405 122 A N 1.526 124.393 122.820 0.079 0.000 2.325 122 A HA 0.877 5.307 4.320 0.184 0.000 0.333 122 A C -0.807 176.879 177.584 0.170 0.000 1.155 122 A CA -0.322 51.822 52.037 0.178 0.000 0.814 122 A CB 1.179 20.290 19.000 0.184 0.000 1.206 122 A HN 0.907 nan 8.150 nan 0.000 0.482 123 D N -0.853 119.679 120.400 0.219 0.000 2.717 123 D HA 0.564 5.315 4.640 0.184 0.000 0.223 123 D C 0.003 176.426 176.300 0.206 0.000 1.240 123 D CA 1.177 55.283 54.000 0.177 0.000 0.801 123 D CB 1.659 42.556 40.800 0.162 0.000 1.556 123 D HN 1.713 nan 8.370 nan 0.000 0.462 124 G N 2.124 111.021 108.800 0.162 0.000 2.428 124 G HA2 -0.105 3.966 3.960 0.184 0.000 0.202 124 G HA3 -0.105 3.966 3.960 0.184 0.000 0.202 124 G C -0.869 174.141 174.900 0.183 0.000 1.247 124 G CA -0.177 45.021 45.100 0.164 0.000 1.020 124 G HN 0.510 nan 8.290 nan 0.000 0.529 125 D N 0.666 121.191 120.400 0.209 0.000 3.085 125 D HA 0.415 5.166 4.640 0.184 0.000 0.243 125 D C -0.438 176.018 176.300 0.259 0.000 1.232 125 D CA 0.594 54.713 54.000 0.197 0.000 0.913 125 D CB -0.030 40.881 40.800 0.186 0.000 1.108 125 D HN 0.273 nan 8.370 nan 0.000 0.468 126 F N 1.197 121.144 119.950 -0.005 0.000 2.557 126 F HA 0.294 4.930 4.527 0.181 0.000 0.316 126 F C -0.657 175.086 175.800 -0.095 0.000 1.141 126 F CA -1.298 56.607 58.000 -0.159 0.000 0.922 126 F CB 1.703 40.483 39.000 -0.367 0.000 1.194 126 F HN -0.329 nan 8.300 nan 0.000 0.443 127 K N 7.852 127.959 120.400 -0.489 0.000 2.404 127 K HA 0.424 4.854 4.320 0.184 0.000 0.257 127 K C -0.658 175.562 176.600 -0.634 0.000 1.026 127 K CA -0.633 55.404 56.287 -0.417 0.000 0.951 127 K CB 0.472 32.839 32.500 -0.222 0.000 1.203 127 K HN 0.532 nan 8.250 nan 0.000 0.446 128 I N 4.412 124.643 120.570 -0.566 0.000 2.775 128 I HA -0.041 4.240 4.170 0.184 0.000 0.290 128 I C 0.634 176.579 176.117 -0.286 0.000 1.203 128 I CA 0.737 61.759 61.300 -0.463 0.000 1.433 128 I CB 0.096 37.948 38.000 -0.246 0.000 1.354 128 I HN 0.660 nan 8.210 nan 0.000 0.579 132 A N 4.207 126.741 122.820 -0.476 0.000 2.498 132 A HA 1.015 5.446 4.320 0.184 0.000 0.298 132 A C -1.595 175.574 177.584 -0.691 0.000 1.075 132 A CA -0.486 51.301 52.037 -0.416 0.000 0.714 132 A CB 1.637 20.538 19.000 -0.165 0.000 1.299 132 A HN 0.757 nan 8.150 nan 0.000 0.407 133 F N 1.639 121.593 119.950 0.006 0.000 2.434 133 F HA 0.396 4.910 4.527 -0.022 0.000 0.367 133 F C 0.475 176.281 175.800 0.011 0.000 1.093 133 F CA -0.453 57.555 58.000 0.013 0.000 1.085 133 F CB 1.401 40.411 39.000 0.016 0.000 1.322 133 F HN 0.481 nan 8.300 nan 0.000 0.452 134 E N 0.000 120.257 120.200 0.094 0.000 2.725 134 E HA 0.000 4.461 4.350 0.184 0.000 0.291 134 E CA 0.000 56.438 56.400 0.063 0.000 0.976 134 E CB 0.000 29.712 29.700 0.019 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440