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 1oco_1_I DATA FIRST_RESID 1 DATA SEQUENCE STALAKPQMR GLLARRLRFH IVGAFMVSLG FATFYKFAVA EKRKKAYADF DATA SEQUENCE YRNYDSMKDF EEMRKAGIFQ SAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.600 174.600 -0.000 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 2 T N 2.260 116.813 114.554 -0.000 0.000 2.928 2 T HA 0.763 5.113 4.350 -0.000 0.000 0.296 2 T C 0.208 174.908 174.700 -0.000 0.000 1.000 2 T CA -0.072 62.028 62.100 -0.000 0.000 0.989 2 T CB 1.572 70.440 68.868 -0.001 0.000 1.005 2 T HN 1.092 nan 8.240 nan 0.000 0.442 3 A N 4.362 127.182 122.820 -0.000 0.000 2.445 3 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 3 A C 0.334 177.918 177.584 -0.000 0.000 1.075 3 A CA -0.413 51.623 52.037 -0.000 0.000 0.777 3 A CB 0.079 19.079 19.000 -0.000 0.000 1.013 3 A HN 0.695 nan 8.150 nan 0.000 0.493 4 L N 0.891 122.114 121.223 -0.000 0.000 2.464 4 L HA 0.388 4.728 4.340 -0.000 0.000 0.264 4 L C 0.990 177.859 176.870 -0.001 0.000 1.199 4 L CA 0.453 55.293 54.840 -0.000 0.000 0.818 4 L CB 0.346 42.405 42.059 -0.000 0.000 1.102 4 L HN 0.828 nan 8.230 nan 0.000 0.473 5 A N 2.474 125.294 122.820 -0.001 0.000 2.306 5 A HA 0.318 4.638 4.320 -0.000 0.000 0.314 5 A C 0.164 177.747 177.584 -0.001 0.000 1.164 5 A CA -0.687 51.349 52.037 -0.001 0.000 0.822 5 A CB 0.360 19.359 19.000 -0.002 0.000 1.130 5 A HN 0.713 nan 8.150 nan 0.000 0.496 6 K N 3.502 123.901 120.400 -0.001 0.000 2.453 6 K HA 0.168 4.488 4.320 -0.000 0.000 0.280 6 K C -1.857 174.742 176.600 -0.001 0.000 1.045 6 K CA -0.680 55.606 56.287 -0.000 0.000 1.059 6 K CB 0.226 32.726 32.500 -0.000 0.000 0.901 6 K HN 0.613 nan 8.250 nan 0.000 0.475 7 P HA 0.090 nan 4.420 nan 0.000 0.284 7 P C -1.044 176.256 177.300 0.000 0.000 1.292 7 P CA -0.664 62.435 63.100 -0.001 0.000 0.800 7 P CB 0.727 32.427 31.700 0.000 0.000 1.188 8 Q N 0.524 120.324 119.800 -0.000 0.000 2.293 8 Q HA 0.186 4.526 4.340 -0.000 0.000 0.263 8 Q C 0.348 176.350 176.000 0.004 0.000 1.002 8 Q CA 0.497 56.301 55.803 0.002 0.000 0.910 8 Q CB 1.003 29.742 28.738 0.001 0.000 1.185 8 Q HN 0.451 nan 8.270 nan 0.000 0.401 9 M N 2.391 121.994 119.600 0.005 0.000 2.292 9 M HA 0.203 4.683 4.480 -0.000 0.000 0.286 9 M C 0.050 176.354 176.300 0.008 0.000 1.002 9 M CA 0.266 55.569 55.300 0.006 0.000 1.029 9 M CB 0.873 33.476 32.600 0.005 0.000 1.537 9 M HN 0.188 nan 8.290 nan 0.000 0.543 10 R N 0.227 120.732 120.500 0.009 0.000 2.664 10 R HA 0.605 4.945 4.340 -0.000 0.000 0.286 10 R C 0.642 176.951 176.300 0.014 0.000 0.967 10 R CA -0.289 55.817 56.100 0.011 0.000 0.933 10 R CB 1.172 31.478 30.300 0.009 0.000 1.146 10 R HN 0.253 nan 8.270 nan 0.000 0.468 11 G N 1.612 110.421 108.800 0.016 0.000 2.273 11 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 11 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 11 G C 0.541 175.458 174.900 0.028 0.000 1.047 11 G CA 0.215 45.328 45.100 0.022 0.000 0.869 11 G HN 0.579 nan 8.290 nan 0.000 0.502 12 L N -1.367 119.871 121.223 0.025 0.000 2.093 12 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 12 L C 2.790 179.684 176.870 0.039 0.000 1.085 12 L CA 1.450 56.308 54.840 0.029 0.000 0.755 12 L CB -0.339 41.733 42.059 0.022 0.000 0.904 12 L HN 0.409 nan 8.230 nan 0.000 0.435 13 L N -0.211 121.031 121.223 0.032 0.000 2.131 13 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 13 L C 2.568 179.466 176.870 0.046 0.000 1.087 13 L CA 1.796 56.656 54.840 0.032 0.000 0.767 13 L CB -0.638 41.433 42.059 0.020 0.000 0.917 13 L HN 0.110 nan 8.230 nan 0.000 0.441 14 A N -0.512 122.336 122.820 0.046 0.000 1.898 14 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 14 A C 2.350 179.982 177.584 0.081 0.000 1.181 14 A CA 1.560 53.630 52.037 0.056 0.000 0.620 14 A CB -0.490 18.537 19.000 0.044 0.000 0.819 14 A HN 0.383 nan 8.150 nan 0.000 0.442 15 R N -0.495 120.051 120.500 0.077 0.000 2.103 15 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 15 R C 2.405 178.808 176.300 0.173 0.000 1.142 15 R CA 1.845 58.004 56.100 0.098 0.000 0.960 15 R CB -0.493 29.847 30.300 0.067 0.000 0.858 15 R HN 0.610 nan 8.270 nan 0.000 0.439 16 R N 0.092 120.692 120.500 0.167 0.000 2.073 16 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 16 R C 2.082 178.538 176.300 0.260 0.000 1.134 16 R CA 1.664 57.911 56.100 0.244 0.000 0.952 16 R CB -0.426 29.942 30.300 0.114 0.000 0.850 16 R HN 0.209 nan 8.270 nan 0.000 0.433 17 L N 1.271 122.581 121.223 0.146 0.000 1.994 17 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 17 L C 2.380 179.350 176.870 0.167 0.000 1.071 17 L CA 1.724 56.636 54.840 0.121 0.000 0.745 17 L CB -0.342 41.764 42.059 0.077 0.000 0.892 17 L HN 0.082 nan 8.230 nan 0.000 0.431 18 R N -1.301 119.300 120.500 0.167 0.000 2.103 18 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 18 R C 2.237 178.674 176.300 0.228 0.000 1.142 18 R CA 1.942 58.142 56.100 0.166 0.000 0.960 18 R CB -0.900 29.481 30.300 0.135 0.000 0.858 18 R HN 0.417 nan 8.270 nan 0.000 0.439 19 F N 1.198 121.211 119.950 0.106 0.000 2.084 19 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 19 F C 2.168 177.986 175.800 0.030 0.000 1.111 19 F CA 1.527 59.566 58.000 0.063 0.000 1.224 19 F CB -0.661 38.386 39.000 0.077 0.000 0.991 19 F HN 0.046 nan 8.300 nan 0.000 0.471 20 H N -0.734 118.157 119.070 -0.298 0.000 2.462 20 H HA -0.074 4.482 4.556 -0.000 0.000 0.292 20 H C 2.301 177.539 175.328 -0.151 0.000 1.049 20 H CA 1.225 57.029 56.048 -0.406 0.000 1.334 20 H CB -0.106 29.485 29.762 -0.285 0.000 1.404 20 H HN 0.277 nan 8.280 nan 0.000 0.544 21 I N 0.636 121.269 120.570 0.104 0.000 2.208 21 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 21 I C 2.401 178.705 176.117 0.312 0.000 1.097 21 I CA 0.835 62.248 61.300 0.187 0.000 1.363 21 I CB -0.393 37.763 38.000 0.261 0.000 1.051 21 I HN -0.046 nan 8.210 nan 0.000 0.413 22 V N 0.473 120.505 119.914 0.198 0.000 2.332 22 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 22 V C 2.448 178.621 176.094 0.132 0.000 1.055 22 V CA 2.077 64.486 62.300 0.182 0.000 1.038 22 V CB -1.518 30.359 31.823 0.090 0.000 0.651 22 V HN 0.592 nan 8.190 nan 0.000 0.450 23 G N -1.125 107.656 108.800 -0.030 0.000 2.534 23 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 23 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 23 G C 1.662 176.554 174.900 -0.014 0.000 1.128 23 G CA 0.865 45.921 45.100 -0.073 0.000 0.784 23 G HN 0.598 nan 8.290 nan 0.000 0.542 24 A N 0.638 123.450 122.820 -0.013 0.000 1.872 24 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 24 A C 2.054 179.570 177.584 -0.113 0.000 1.187 24 A CA 0.947 52.921 52.037 -0.106 0.000 0.614 24 A CB -0.462 18.395 19.000 -0.239 0.000 0.826 24 A HN 0.254 nan 8.150 nan 0.000 0.442 25 F N -1.052 118.908 119.950 0.016 0.000 2.171 25 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 25 F C 2.391 178.216 175.800 0.041 0.000 1.090 25 F CA 1.777 59.795 58.000 0.030 0.000 1.293 25 F CB -0.480 38.533 39.000 0.022 0.000 1.013 25 F HN 0.124 nan 8.300 nan 0.000 0.486 26 M N -0.222 119.498 119.600 0.200 0.000 2.065 26 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 26 M C 2.231 178.591 176.300 0.100 0.000 1.069 26 M CA 1.423 56.795 55.300 0.120 0.000 1.110 26 M CB -0.651 31.988 32.600 0.067 0.000 1.328 26 M HN -0.036 nan 8.290 nan 0.000 0.405 27 V N -0.354 119.616 119.914 0.094 0.000 2.295 27 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 27 V C 2.354 178.624 176.094 0.292 0.000 1.049 27 V CA 2.113 64.496 62.300 0.139 0.000 1.024 27 V CB -0.982 30.944 31.823 0.171 0.000 0.648 27 V HN 0.714 nan 8.190 nan 0.000 0.447 28 S N -0.485 115.353 115.700 0.230 0.000 2.419 28 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 28 S C 1.906 176.649 174.600 0.239 0.000 1.016 28 S CA 1.281 59.624 58.200 0.239 0.000 0.974 28 S CB -0.492 62.733 63.200 0.043 0.000 0.786 28 S HN 0.513 nan 8.310 nan 0.000 0.492 29 L N 1.155 122.497 121.223 0.199 0.000 2.179 29 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 29 L C 2.908 179.885 176.870 0.179 0.000 1.096 29 L CA 0.846 55.794 54.840 0.180 0.000 0.779 29 L CB -1.197 40.958 42.059 0.160 0.000 0.922 29 L HN 0.506 nan 8.230 nan 0.000 0.443 30 G N 0.360 109.241 108.800 0.134 0.000 2.511 30 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 30 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 30 G C 1.318 176.274 174.900 0.093 0.000 1.218 30 G CA 0.793 45.920 45.100 0.046 0.000 0.788 30 G HN 0.172 nan 8.290 nan 0.000 0.560 31 F N 1.948 121.969 119.950 0.118 0.000 2.087 31 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 31 F C 3.159 179.096 175.800 0.229 0.000 1.100 31 F CA 1.373 59.463 58.000 0.151 0.000 1.226 31 F CB -0.620 38.420 39.000 0.066 0.000 0.983 31 F HN 0.255 nan 8.300 nan 0.000 0.479 32 A N -0.126 122.910 122.820 0.360 0.000 1.883 32 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 32 A C 2.281 180.023 177.584 0.265 0.000 1.186 32 A CA 2.611 54.801 52.037 0.256 0.000 0.624 32 A CB -1.457 17.649 19.000 0.177 0.000 0.822 32 A HN 0.460 nan 8.150 nan 0.000 0.444 33 T N -3.781 110.933 114.554 0.267 0.000 3.014 33 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 33 T C 1.675 176.592 174.700 0.362 0.000 1.078 33 T CA 1.217 63.489 62.100 0.287 0.000 1.135 33 T CB -0.455 68.617 68.868 0.339 0.000 0.895 33 T HN 0.369 nan 8.240 nan 0.000 0.480 34 F N 0.995 121.071 119.950 0.211 0.000 2.134 34 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 34 F C 2.110 178.029 175.800 0.198 0.000 1.097 34 F CA 1.006 59.115 58.000 0.182 0.000 1.264 34 F CB -0.609 38.442 39.000 0.085 0.000 1.001 34 F HN 0.198 nan 8.300 nan 0.000 0.479 35 Y N 1.421 121.802 120.300 0.135 0.000 2.145 35 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 35 Y C 2.672 178.497 175.900 -0.125 0.000 1.145 35 Y CA 2.181 60.277 58.100 -0.006 0.000 1.148 35 Y CB -0.577 37.956 38.460 0.122 0.000 0.981 35 Y HN -0.041 nan 8.280 nan 0.000 0.507 36 K N 0.047 120.459 120.400 0.019 0.000 2.059 36 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 36 K C 1.775 178.050 176.600 -0.541 0.000 1.050 36 K CA 2.285 58.407 56.287 -0.276 0.000 0.927 36 K CB -0.703 31.583 32.500 -0.358 0.000 0.714 36 K HN 0.405 nan 8.250 nan 0.000 0.447 37 F N -0.023 119.828 119.950 -0.164 0.000 2.243 37 F HA 0.148 4.675 4.527 -0.000 0.000 0.287 37 F C 2.472 178.089 175.800 -0.305 0.000 1.067 37 F CA 0.696 58.583 58.000 -0.189 0.000 1.304 37 F CB -0.919 38.006 39.000 -0.124 0.000 1.087 37 F HN 0.006 nan 8.300 nan 0.000 0.513 38 A N -0.415 122.201 122.820 -0.340 0.000 2.084 38 A HA -0.073 4.247 4.320 -0.000 0.000 0.221 38 A C 1.988 179.326 177.584 -0.409 0.000 1.161 38 A CA 2.304 54.033 52.037 -0.514 0.000 0.653 38 A CB -0.765 17.483 19.000 -1.253 0.000 0.802 38 A HN 0.263 nan 8.150 nan 0.000 0.457 39 V N -2.748 116.870 119.914 -0.495 0.000 3.102 39 V HA 0.181 4.301 4.120 -0.000 0.000 0.225 39 V C 2.594 178.424 176.094 -0.439 0.000 1.301 39 V CA 0.739 62.725 62.300 -0.524 0.000 1.308 39 V CB -0.542 30.730 31.823 -0.918 0.000 1.129 39 V HN 0.478 nan 8.190 nan 0.000 0.502 40 A N 0.259 122.781 122.820 -0.497 0.000 1.828 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 40 A C 1.972 179.440 177.584 -0.192 0.000 1.203 40 A CA 2.188 54.047 52.037 -0.297 0.000 0.614 40 A CB -0.635 18.214 19.000 -0.251 0.000 0.844 40 A HN 0.463 nan 8.150 nan 0.000 0.445 41 E N 0.031 120.105 120.200 -0.210 0.000 2.086 41 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 41 E C 2.028 178.598 176.600 -0.050 0.000 1.012 41 E CA 1.676 58.010 56.400 -0.111 0.000 0.812 41 E CB -0.284 29.375 29.700 -0.069 0.000 0.743 41 E HN 0.595 nan 8.360 nan 0.000 0.453 42 K N 0.657 121.017 120.400 -0.068 0.000 2.044 42 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 42 K C 2.243 178.836 176.600 -0.012 0.000 1.049 42 K CA 1.966 58.228 56.287 -0.042 0.000 0.927 42 K CB -0.263 32.191 32.500 -0.076 0.000 0.713 42 K HN 0.090 nan 8.250 nan 0.000 0.443 43 R N 0.367 120.857 120.500 -0.017 0.000 2.148 43 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 43 R C 1.967 178.352 176.300 0.143 0.000 1.088 43 R CA 1.266 57.413 56.100 0.077 0.000 0.985 43 R CB 0.005 30.340 30.300 0.058 0.000 0.880 43 R HN -0.007 nan 8.270 nan 0.000 0.451 44 K N 1.055 121.485 120.400 0.050 0.000 2.097 44 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 44 K C 1.890 178.550 176.600 0.100 0.000 1.050 44 K CA 1.477 57.796 56.287 0.052 0.000 0.938 44 K CB -0.031 32.469 32.500 0.000 0.000 0.718 44 K HN 0.128 nan 8.250 nan 0.000 0.442 45 K N -0.489 119.958 120.400 0.079 0.000 2.098 45 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 45 K C 1.967 178.622 176.600 0.091 0.000 1.051 45 K CA 0.938 57.272 56.287 0.078 0.000 0.957 45 K CB -0.104 32.425 32.500 0.048 0.000 0.738 45 K HN 0.077 nan 8.250 nan 0.000 0.447 46 A N 0.873 123.736 122.820 0.072 0.000 1.884 46 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 46 A C 1.993 179.569 177.584 -0.013 0.000 1.197 46 A CA 1.714 53.752 52.037 0.002 0.000 0.637 46 A CB -1.156 17.804 19.000 -0.067 0.000 0.827 46 A HN 0.462 nan 8.150 nan 0.000 0.450 47 Y N -0.233 120.087 120.300 0.033 0.000 2.224 47 Y HA -0.064 4.486 4.550 -0.000 0.000 0.289 47 Y C 2.929 178.965 175.900 0.226 0.000 1.146 47 Y CA 0.947 59.108 58.100 0.101 0.000 1.182 47 Y CB -0.576 37.947 38.460 0.105 0.000 0.983 47 Y HN 0.352 nan 8.280 nan 0.000 0.524 48 A N 0.201 123.198 122.820 0.294 0.000 1.858 48 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 48 A C 1.955 179.660 177.584 0.202 0.000 1.190 48 A CA 2.127 54.302 52.037 0.230 0.000 0.617 48 A CB -0.877 18.212 19.000 0.148 0.000 0.827 48 A HN 0.343 nan 8.150 nan 0.000 0.443 49 D N -1.133 119.355 120.400 0.145 0.000 2.116 49 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 49 D C 1.623 177.991 176.300 0.113 0.000 0.998 49 D CA 1.451 55.513 54.000 0.103 0.000 0.836 49 D CB -0.487 40.353 40.800 0.068 0.000 0.951 49 D HN 0.452 nan 8.370 nan 0.000 0.449 50 F N 0.582 120.482 119.950 -0.083 0.000 2.011 50 F HA -0.296 4.231 4.527 -0.000 0.000 0.296 50 F C 1.909 177.617 175.800 -0.154 0.000 1.144 50 F CA 1.538 59.409 58.000 -0.215 0.000 1.185 50 F CB -0.659 38.049 39.000 -0.486 0.000 0.961 50 F HN -0.028 nan 8.300 nan 0.000 0.485 51 Y N 0.621 121.111 120.300 0.317 0.000 2.680 51 Y HA -0.034 4.516 4.550 -0.000 0.000 0.303 51 Y C 2.378 178.353 175.900 0.125 0.000 1.166 51 Y CA 0.793 59.008 58.100 0.191 0.000 1.344 51 Y CB -0.877 37.724 38.460 0.236 0.000 1.002 51 Y HN 0.142 nan 8.280 nan 0.000 0.537 52 R N 1.066 121.678 120.500 0.186 0.000 2.070 52 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 52 R C -0.012 176.344 176.300 0.092 0.000 1.137 52 R CA 1.951 58.127 56.100 0.127 0.000 0.945 52 R CB -0.117 30.232 30.300 0.082 0.000 0.845 52 R HN 0.333 nan 8.270 nan 0.000 0.430 53 N N -0.524 118.204 118.700 0.046 0.000 2.598 53 N HA 0.052 4.792 4.740 -0.000 0.000 0.309 53 N C -1.553 173.954 175.510 -0.005 0.000 1.645 53 N CA -0.319 52.742 53.050 0.017 0.000 0.936 53 N CB 0.816 39.295 38.487 -0.012 0.000 1.323 53 N HN 0.172 nan 8.380 nan 0.000 0.497 54 Y N 1.442 121.683 120.300 -0.098 0.000 2.319 54 Y HA 0.330 4.880 4.550 -0.000 0.000 0.328 54 Y C -0.475 175.400 175.900 -0.041 0.000 1.133 54 Y CA -0.541 57.463 58.100 -0.160 0.000 1.265 54 Y CB 0.796 39.144 38.460 -0.187 0.000 1.218 54 Y HN 0.086 nan 8.280 nan 0.000 0.508 55 D N 3.564 123.529 120.400 -0.725 0.000 2.454 55 D HA 0.133 4.773 4.640 -0.000 0.000 0.247 55 D C 0.489 176.314 176.300 -0.792 0.000 1.129 55 D CA -0.059 53.619 54.000 -0.537 0.000 0.877 55 D CB 1.122 41.760 40.800 -0.270 0.000 1.082 55 D HN 0.648 nan 8.370 nan 0.000 0.537 56 S N 3.193 118.473 115.700 -0.700 0.000 2.399 56 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 56 S C 1.805 176.374 174.600 -0.052 0.000 1.022 56 S CA 0.517 58.519 58.200 -0.330 0.000 0.983 56 S CB -0.157 63.085 63.200 0.071 0.000 0.803 56 S HN 0.464 nan 8.310 nan 0.000 0.480 57 M N 2.186 121.758 119.600 -0.047 0.000 2.156 57 M HA 0.127 4.606 4.480 -0.000 0.000 0.264 57 M C 2.112 178.476 176.300 0.106 0.000 1.067 57 M CA 1.575 56.925 55.300 0.083 0.000 1.131 57 M CB -0.531 32.095 32.600 0.044 0.000 1.368 57 M HN 0.402 nan 8.290 nan 0.000 0.416 58 K N -0.499 119.890 120.400 -0.019 0.000 2.026 58 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 58 K C 1.816 178.416 176.600 -0.000 0.000 1.048 58 K CA 2.100 58.371 56.287 -0.027 0.000 0.929 58 K CB -0.473 31.977 32.500 -0.084 0.000 0.713 58 K HN 0.290 nan 8.250 nan 0.000 0.439 59 D N -0.031 120.360 120.400 -0.015 0.000 2.116 59 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 59 D C 1.739 178.145 176.300 0.177 0.000 0.998 59 D CA 1.229 55.279 54.000 0.083 0.000 0.836 59 D CB -0.247 40.643 40.800 0.151 0.000 0.951 59 D HN 0.308 nan 8.370 nan 0.000 0.449 60 F N 1.546 121.561 119.950 0.108 0.000 2.075 60 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 60 F C 2.165 178.082 175.800 0.197 0.000 1.113 60 F CA 1.473 59.594 58.000 0.202 0.000 1.218 60 F CB -0.451 38.627 39.000 0.130 0.000 0.984 60 F HN -0.127 nan 8.300 nan 0.000 0.472 61 E N 0.888 120.947 120.200 -0.234 0.000 2.070 61 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 61 E C 2.141 178.593 176.600 -0.246 0.000 1.004 61 E CA 1.938 58.141 56.400 -0.329 0.000 0.805 61 E CB -0.638 29.010 29.700 -0.086 0.000 0.744 61 E HN 0.644 nan 8.360 nan 0.000 0.451 62 E N 0.203 120.327 120.200 -0.127 0.000 2.070 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 62 E C 2.248 178.765 176.600 -0.137 0.000 1.004 62 E CA 1.279 57.620 56.400 -0.098 0.000 0.805 62 E CB -0.223 29.448 29.700 -0.048 0.000 0.744 62 E HN 0.262 nan 8.360 nan 0.000 0.451 63 M N 0.154 119.664 119.600 -0.150 0.000 2.086 63 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 63 M C 2.553 178.644 176.300 -0.349 0.000 1.067 63 M CA 1.337 56.487 55.300 -0.251 0.000 1.116 63 M CB -0.280 32.193 32.600 -0.211 0.000 1.348 63 M HN 0.026 nan 8.290 nan 0.000 0.407 64 R N 0.906 121.210 120.500 -0.326 0.000 2.080 64 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 64 R C 2.022 178.226 176.300 -0.159 0.000 1.137 64 R CA 1.780 57.744 56.100 -0.227 0.000 0.943 64 R CB -0.116 29.878 30.300 -0.509 0.000 0.846 64 R HN 0.292 nan 8.270 nan 0.000 0.431 65 K N -0.385 119.915 120.400 -0.166 0.000 2.209 65 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 65 K C 1.851 178.392 176.600 -0.098 0.000 1.048 65 K CA 1.160 57.383 56.287 -0.106 0.000 0.940 65 K CB -0.032 32.412 32.500 -0.092 0.000 0.729 65 K HN 0.253 nan 8.250 nan 0.000 0.451 66 A N 0.343 123.086 122.820 -0.128 0.000 2.168 66 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 66 A C 1.494 179.008 177.584 -0.116 0.000 1.152 66 A CA 1.135 53.102 52.037 -0.117 0.000 0.716 66 A CB -0.425 18.493 19.000 -0.136 0.000 0.794 66 A HN 0.436 nan 8.150 nan 0.000 0.465 67 G N -0.222 108.503 108.800 -0.124 0.000 2.143 67 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.249 67 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.249 67 G C 0.905 175.736 174.900 -0.116 0.000 0.981 67 G CA 0.685 45.731 45.100 -0.089 0.000 0.665 67 G HN 1.234 nan 8.290 nan 0.000 0.528 68 I N -3.024 117.400 120.570 -0.243 0.000 2.353 68 I HA 0.286 4.456 4.170 -0.000 0.000 0.248 68 I C 1.391 177.384 176.117 -0.207 0.000 1.119 68 I CA 0.312 61.444 61.300 -0.280 0.000 1.417 68 I CB -0.307 37.448 38.000 -0.408 0.000 1.078 68 I HN -0.037 nan 8.210 nan 0.000 0.421 69 F N 2.644 122.618 119.950 0.040 0.000 2.490 69 F HA 0.153 4.680 4.527 -0.000 0.000 0.336 69 F C 1.629 177.460 175.800 0.053 0.000 1.178 69 F CA -0.475 57.565 58.000 0.068 0.000 1.301 69 F CB 0.436 39.509 39.000 0.120 0.000 1.175 69 F HN 0.196 nan 8.300 nan 0.000 0.593 70 Q N -0.931 119.049 119.800 0.299 0.000 2.189 70 Q HA 0.145 4.485 4.340 -0.000 0.000 0.223 70 Q C 0.439 176.518 176.000 0.132 0.000 0.828 70 Q CA 0.476 56.378 55.803 0.165 0.000 0.967 70 Q CB 0.283 29.089 28.738 0.113 0.000 1.139 70 Q HN 0.586 nan 8.270 nan 0.000 0.497 71 S N -0.481 115.307 115.700 0.146 0.000 2.650 71 S HA 0.676 5.146 4.470 -0.000 0.000 0.240 71 S C 0.249 174.900 174.600 0.085 0.000 1.007 71 S CA -0.034 58.210 58.200 0.074 0.000 0.984 71 S CB 1.254 64.462 63.200 0.014 0.000 0.910 71 S HN 0.414 nan 8.310 nan 0.000 0.509 72 A N 1.318 124.237 122.820 0.164 0.000 2.599 72 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 72 A C -0.401 177.311 177.584 0.213 0.000 1.151 72 A CA -0.806 51.348 52.037 0.195 0.000 0.883 72 A CB 0.623 19.787 19.000 0.274 0.000 1.480 72 A HN 0.259 nan 8.150 nan 0.000 0.401 73 K N 0.000 120.479 120.400 0.131 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.342 56.287 0.091 0.000 0.838 73 K CB 0.000 32.538 32.500 0.063 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543