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 2qam_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 0.868 121.077 120.200 0.014 0.000 2.016 2 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 2 E C 0.277 176.892 176.600 0.025 0.000 0.985 2 E CA 1.577 57.989 56.400 0.021 0.000 0.802 2 E CB -0.049 29.664 29.700 0.022 0.000 0.762 2 E HN 0.881 nan 8.360 nan 0.000 0.448 3 T N 1.312 115.878 114.554 0.021 0.000 1.466 3 T HA -0.173 4.177 4.350 -0.000 0.000 0.655 3 T C -0.152 174.565 174.700 0.029 0.000 0.958 3 T CA 0.403 62.516 62.100 0.022 0.000 3.476 3 T CB -1.463 67.416 68.868 0.019 0.000 1.980 3 T HN 0.219 nan 8.240 nan 0.000 0.368 4 I N 2.395 122.983 120.570 0.030 0.000 2.797 4 I HA 1.006 5.176 4.170 -0.000 0.000 0.307 4 I C -0.214 175.916 176.117 0.022 0.000 1.033 4 I CA -0.842 60.479 61.300 0.035 0.000 1.071 4 I CB 2.335 40.365 38.000 0.051 0.000 1.255 4 I HN 0.836 nan 8.210 nan 0.000 0.445 5 A N 3.789 126.617 122.820 0.014 0.000 2.547 5 A HA 0.856 5.176 4.320 -0.000 0.000 0.297 5 A C -1.038 176.539 177.584 -0.012 0.000 1.056 5 A CA -0.772 51.267 52.037 0.003 0.000 0.688 5 A CB 1.384 20.389 19.000 0.007 0.000 1.282 5 A HN 0.903 nan 8.150 nan 0.000 0.400 6 K N 0.888 121.279 120.400 -0.015 0.000 2.522 6 K HA 0.712 5.032 4.320 -0.000 0.000 0.275 6 K C -1.455 175.175 176.600 0.051 0.000 1.006 6 K CA -0.964 55.313 56.287 -0.018 0.000 0.890 6 K CB 1.684 34.137 32.500 -0.078 0.000 1.475 6 K HN 0.627 nan 8.250 nan 0.000 0.441 7 H N 1.172 120.214 119.070 -0.047 0.000 2.646 7 H HA 0.393 4.949 4.556 -0.000 0.000 0.328 7 H C -1.169 174.181 175.328 0.037 0.000 0.998 7 H CA -0.838 55.208 56.048 -0.005 0.000 1.225 7 H CB 0.972 30.731 29.762 -0.005 0.000 1.457 7 H HN 0.581 nan 8.280 nan 0.000 0.505 8 R N 3.106 123.895 120.500 0.481 0.000 2.486 8 R HA 0.269 4.609 4.340 -0.000 0.000 0.286 8 R C -0.170 176.345 176.300 0.358 0.000 0.999 8 R CA -0.860 55.469 56.100 0.382 0.000 0.993 8 R CB 0.955 31.325 30.300 0.117 0.000 1.084 8 R HN 0.784 nan 8.270 nan 0.000 0.487 9 H N -1.212 117.972 119.070 0.190 0.000 2.770 9 H HA -0.161 4.395 4.556 -0.000 0.000 0.309 9 H C -0.440 174.834 175.328 -0.090 0.000 1.206 9 H CA 0.474 56.514 56.048 -0.013 0.000 1.147 9 H CB -1.445 28.375 29.762 0.096 0.000 1.422 9 H HN 0.816 nan 8.280 nan 0.000 0.420 10 A N 1.638 124.306 122.820 -0.253 0.000 2.524 10 A HA 0.177 4.497 4.320 -0.000 0.000 0.250 10 A C 1.177 178.660 177.584 -0.169 0.000 1.078 10 A CA -0.202 51.578 52.037 -0.429 0.000 0.761 10 A CB 0.322 18.975 19.000 -0.578 0.000 1.012 10 A HN 0.286 nan 8.150 nan 0.000 0.500 11 R N 2.945 123.398 120.500 -0.078 0.000 4.576 11 R HA 0.106 4.446 4.340 -0.000 0.000 0.185 11 R C 0.528 176.800 176.300 -0.047 0.000 1.837 11 R CA 0.666 56.745 56.100 -0.035 0.000 1.520 11 R CB -0.499 29.805 30.300 0.005 0.000 1.403 11 R HN 0.803 nan 8.270 nan 0.000 0.831 12 S N -1.059 114.598 115.700 -0.072 0.000 3.889 12 S HA 0.201 4.671 4.470 -0.000 0.000 0.185 12 S C 0.785 175.352 174.600 -0.056 0.000 0.937 12 S CA 0.789 58.953 58.200 -0.060 0.000 0.985 12 S CB 0.321 63.477 63.200 -0.074 0.000 1.299 12 S HN 0.529 nan 8.310 nan 0.000 0.673 13 S N 0.113 115.770 115.700 -0.072 0.000 6.935 13 S HA 0.670 5.140 4.470 -0.000 0.000 0.090 13 S C 0.523 175.079 174.600 -0.074 0.000 1.506 13 S CA 0.740 58.903 58.200 -0.062 0.000 0.934 13 S CB 0.061 63.236 63.200 -0.042 0.000 1.310 13 S HN 1.678 nan 8.310 nan 0.000 0.552 14 A N 1.117 123.904 122.820 -0.056 0.000 3.036 14 A HA 0.334 4.654 4.320 -0.000 0.000 0.120 14 A C 1.515 179.081 177.584 -0.029 0.000 1.402 14 A CA 1.222 53.228 52.037 -0.050 0.000 1.949 14 A CB -1.372 17.601 19.000 -0.045 0.000 1.896 14 A HN 1.076 nan 8.150 nan 0.000 0.832 15 Q N 1.301 121.090 119.800 -0.019 0.000 2.368 15 Q HA -0.027 4.313 4.340 -0.000 0.000 0.210 15 Q C 1.314 177.308 176.000 -0.010 0.000 0.982 15 Q CA 2.382 58.180 55.803 -0.009 0.000 0.884 15 Q CB -0.443 28.291 28.738 -0.006 0.000 0.933 15 Q HN 0.681 nan 8.270 nan 0.000 0.460 16 K N -0.077 120.313 120.400 -0.017 0.000 2.186 16 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 16 K C 1.831 178.420 176.600 -0.018 0.000 1.052 16 K CA 1.042 57.320 56.287 -0.016 0.000 0.965 16 K CB 0.322 32.810 32.500 -0.020 0.000 0.746 16 K HN 0.140 nan 8.250 nan 0.000 0.457 17 V N 1.883 121.781 119.914 -0.026 0.000 2.379 17 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 17 V C 1.829 177.914 176.094 -0.015 0.000 1.035 17 V CA 1.269 63.551 62.300 -0.030 0.000 1.035 17 V CB -0.593 31.198 31.823 -0.054 0.000 0.673 17 V HN 0.327 nan 8.190 nan 0.000 0.457 18 R N 0.801 121.297 120.500 -0.008 0.000 2.535 18 R HA 0.128 4.468 4.340 -0.000 0.000 0.233 18 R C 1.319 177.626 176.300 0.012 0.000 1.202 18 R CA 0.492 56.598 56.100 0.010 0.000 1.205 18 R CB -0.256 30.057 30.300 0.021 0.000 1.153 18 R HN 0.463 nan 8.270 nan 0.000 0.512 19 L N -1.225 120.001 121.223 0.006 0.000 2.685 19 L HA 0.194 4.534 4.340 -0.000 0.000 0.235 19 L C 1.362 178.238 176.870 0.010 0.000 1.070 19 L CA 0.391 55.236 54.840 0.007 0.000 0.888 19 L CB 0.964 43.024 42.059 0.002 0.000 1.203 19 L HN 0.095 nan 8.230 nan 0.000 0.499 20 V N -0.725 119.194 119.914 0.008 0.000 3.621 20 V HA 0.342 4.462 4.120 -0.000 0.000 0.263 20 V C 2.173 178.277 176.094 0.016 0.000 1.272 20 V CA 1.028 63.335 62.300 0.012 0.000 1.080 20 V CB 0.603 32.431 31.823 0.008 0.000 0.816 20 V HN 0.382 nan 8.190 nan 0.000 0.451 21 A N 0.294 123.122 122.820 0.015 0.000 1.929 21 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 21 A C 1.633 179.235 177.584 0.030 0.000 1.176 21 A CA 1.836 53.886 52.037 0.021 0.000 0.628 21 A CB -0.542 18.470 19.000 0.020 0.000 0.816 21 A HN 0.618 nan 8.150 nan 0.000 0.444 22 D N 0.633 121.050 120.400 0.029 0.000 2.182 22 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 22 D C 1.709 178.024 176.300 0.026 0.000 0.986 22 D CA 0.999 55.017 54.000 0.030 0.000 0.847 22 D CB -0.380 40.435 40.800 0.025 0.000 0.942 22 D HN 0.471 nan 8.370 nan 0.000 0.467 23 L N 0.116 121.353 121.223 0.024 0.000 2.042 23 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 23 L C 2.238 179.122 176.870 0.024 0.000 1.076 23 L CA 0.963 55.817 54.840 0.023 0.000 0.749 23 L CB -0.455 41.619 42.059 0.025 0.000 0.893 23 L HN 0.114 nan 8.230 nan 0.000 0.432 24 I N -0.874 119.712 120.570 0.027 0.000 2.244 24 I HA -0.172 3.998 4.170 -0.000 0.000 0.231 24 I C 1.305 177.439 176.117 0.029 0.000 1.065 24 I CA 0.100 61.416 61.300 0.028 0.000 1.358 24 I CB -0.227 37.791 38.000 0.030 0.000 1.130 24 I HN 0.138 nan 8.210 nan 0.000 0.411 25 R N 1.484 122.005 120.500 0.036 0.000 2.122 25 R HA -0.269 4.071 4.340 -0.000 0.000 0.223 25 R C 0.736 177.055 176.300 0.032 0.000 0.767 25 R CA 0.584 56.708 56.100 0.041 0.000 0.616 25 R CB -1.058 29.266 30.300 0.041 0.000 1.729 25 R HN 0.853 nan 8.270 nan 0.000 0.548 26 G N 2.388 111.207 108.800 0.033 0.000 3.206 26 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.217 26 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.217 26 G C -0.138 174.774 174.900 0.020 0.000 1.350 26 G CA 0.205 45.321 45.100 0.025 0.000 0.836 26 G HN 0.517 nan 8.290 nan 0.000 0.548 27 K N 2.524 122.935 120.400 0.018 0.000 1.913 27 K HA 0.167 4.487 4.320 -0.000 0.000 0.233 27 K C 1.324 177.932 176.600 0.013 0.000 1.243 27 K CA 1.135 57.430 56.287 0.013 0.000 1.381 27 K CB -0.360 32.147 32.500 0.012 0.000 0.859 27 K HN 0.594 nan 8.250 nan 0.000 0.383 28 K N -0.488 119.919 120.400 0.012 0.000 2.004 28 K HA -0.307 4.013 4.320 -0.000 0.000 0.116 28 K C 0.926 177.535 176.600 0.015 0.000 1.340 28 K CA 1.780 58.074 56.287 0.012 0.000 0.509 28 K CB -1.207 31.298 32.500 0.008 0.000 0.538 28 K HN 0.287 nan 8.250 nan 0.000 0.955 29 V N -1.837 118.086 119.914 0.014 0.000 3.103 29 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 29 V C 1.717 177.821 176.094 0.017 0.000 1.749 29 V CA 1.091 63.401 62.300 0.018 0.000 1.013 29 V CB 0.624 32.458 31.823 0.018 0.000 0.930 29 V HN 0.641 nan 8.190 nan 0.000 0.384 30 S N 0.466 116.173 115.700 0.012 0.000 2.344 30 S HA -0.220 4.250 4.470 -0.000 0.000 0.217 30 S C 1.728 176.333 174.600 0.008 0.000 1.033 30 S CA 1.543 59.749 58.200 0.010 0.000 1.017 30 S CB -0.261 62.941 63.200 0.004 0.000 0.941 30 S HN 0.494 nan 8.310 nan 0.000 0.430 31 Q N 0.846 120.647 119.800 0.002 0.000 2.230 31 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 31 Q C 2.023 178.029 176.000 0.010 0.000 0.963 31 Q CA 0.921 56.722 55.803 -0.004 0.000 0.866 31 Q CB -0.468 28.263 28.738 -0.011 0.000 0.931 31 Q HN 0.565 nan 8.270 nan 0.000 0.452 32 A N -0.070 122.760 122.820 0.016 0.000 2.247 32 A HA 0.031 4.351 4.320 -0.000 0.000 0.205 32 A C 1.575 179.177 177.584 0.031 0.000 1.261 32 A CA 0.543 52.594 52.037 0.023 0.000 0.853 32 A CB -0.302 18.712 19.000 0.022 0.000 0.793 32 A HN 0.284 nan 8.150 nan 0.000 0.487 33 L N -2.670 118.574 121.223 0.036 0.000 2.854 33 L HA 0.143 4.483 4.340 -0.000 0.000 0.249 33 L C 1.194 178.110 176.870 0.078 0.000 1.091 33 L CA 0.179 55.049 54.840 0.049 0.000 0.935 33 L CB 0.312 42.396 42.059 0.041 0.000 1.367 33 L HN 0.105 nan 8.230 nan 0.000 0.524 34 D N 0.481 120.919 120.400 0.064 0.000 2.162 34 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 34 D C 2.224 178.604 176.300 0.133 0.000 0.967 34 D CA 1.017 55.067 54.000 0.083 0.000 0.840 34 D CB 0.272 41.043 40.800 -0.049 0.000 0.972 34 D HN 0.100 nan 8.370 nan 0.000 0.482 35 I N 1.048 121.662 120.570 0.073 0.000 2.163 35 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 35 I C 2.320 178.507 176.117 0.118 0.000 1.085 35 I CA 0.804 62.152 61.300 0.081 0.000 1.347 35 I CB -0.941 37.086 38.000 0.045 0.000 1.044 35 I HN 0.069 nan 8.210 nan 0.000 0.408 36 L N 0.757 122.037 121.223 0.095 0.000 1.994 36 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 36 L C 2.792 179.713 176.870 0.084 0.000 1.071 36 L CA 2.584 57.468 54.840 0.075 0.000 0.745 36 L CB -2.237 39.855 42.059 0.054 0.000 0.892 36 L HN 0.386 nan 8.230 nan 0.000 0.431 37 T N -3.337 111.293 114.554 0.126 0.000 2.946 37 T HA -0.225 4.125 4.350 -0.000 0.000 0.271 37 T C 0.769 175.432 174.700 -0.061 0.000 1.104 37 T CA 0.988 63.130 62.100 0.070 0.000 1.114 37 T CB -0.454 68.510 68.868 0.161 0.000 0.867 37 T HN 0.205 nan 8.240 nan 0.000 0.513 38 Y N 2.309 122.612 120.300 0.004 0.000 2.525 38 Y HA 0.419 4.969 4.550 -0.000 0.000 0.365 38 Y C 0.176 176.078 175.900 0.003 0.000 0.929 38 Y CA -1.374 56.728 58.100 0.004 0.000 1.196 38 Y CB 0.232 38.694 38.460 0.004 0.000 1.232 38 Y HN 0.289 nan 8.280 nan 0.000 0.613 39 T N -2.892 111.704 114.554 0.069 0.000 3.337 39 T HA 0.197 4.547 4.350 -0.000 0.000 0.321 39 T C -0.750 173.956 174.700 0.011 0.000 0.852 39 T CA -1.032 61.096 62.100 0.047 0.000 1.242 39 T CB -0.720 68.179 68.868 0.051 0.000 0.979 39 T HN 0.231 nan 8.240 nan 0.000 0.508 40 N N 2.779 121.478 118.700 -0.003 0.000 2.416 40 N HA 0.246 4.986 4.740 -0.000 0.000 0.291 40 N C -0.553 174.953 175.510 -0.007 0.000 1.257 40 N CA 0.062 53.103 53.050 -0.015 0.000 1.043 40 N CB 0.041 38.517 38.487 -0.019 0.000 1.441 40 N HN 0.532 nan 8.380 nan 0.000 0.490 41 K N 1.088 121.484 120.400 -0.007 0.000 2.635 41 K HA 0.058 4.378 4.320 -0.000 0.000 0.266 41 K C 0.287 176.883 176.600 -0.006 0.000 1.033 41 K CA -0.611 55.673 56.287 -0.005 0.000 0.919 41 K CB 1.742 34.242 32.500 -0.001 0.000 1.289 41 K HN 0.164 nan 8.250 nan 0.000 0.463 42 K N 2.114 122.509 120.400 -0.008 0.000 2.108 42 K HA -0.342 3.978 4.320 -0.000 0.000 0.219 42 K C 1.638 178.234 176.600 -0.007 0.000 1.054 42 K CA 2.606 58.888 56.287 -0.008 0.000 0.945 42 K CB -0.168 32.326 32.500 -0.010 0.000 0.728 42 K HN 0.709 nan 8.250 nan 0.000 0.462 43 A N 0.524 123.337 122.820 -0.012 0.000 1.997 43 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 43 A C 2.278 179.858 177.584 -0.005 0.000 1.172 43 A CA 2.403 54.431 52.037 -0.016 0.000 0.645 43 A CB -1.022 17.967 19.000 -0.019 0.000 0.813 43 A HN 0.647 nan 8.150 nan 0.000 0.454 44 A N -0.008 122.813 122.820 0.001 0.000 1.829 44 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 44 A C 2.333 179.925 177.584 0.013 0.000 1.207 44 A CA 2.848 54.890 52.037 0.009 0.000 0.622 44 A CB -1.562 17.444 19.000 0.010 0.000 0.846 44 A HN 1.332 nan 8.150 nan 0.000 0.447 45 V N -1.302 118.618 119.914 0.010 0.000 2.636 45 V HA -0.258 3.862 4.120 -0.000 0.000 0.258 45 V C 2.136 178.248 176.094 0.030 0.000 1.092 45 V CA 2.226 64.534 62.300 0.014 0.000 1.110 45 V CB -1.069 30.759 31.823 0.007 0.000 0.685 45 V HN 0.468 nan 8.190 nan 0.000 0.481 46 L N 0.445 121.686 121.223 0.031 0.000 2.023 46 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 46 L C 2.786 179.695 176.870 0.066 0.000 1.073 46 L CA 1.718 56.594 54.840 0.059 0.000 0.745 46 L CB -0.623 41.444 42.059 0.013 0.000 0.900 46 L HN 0.472 nan 8.230 nan 0.000 0.435 47 V N -1.996 117.936 119.914 0.031 0.000 2.488 47 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 47 V C 2.519 178.630 176.094 0.029 0.000 1.046 47 V CA 1.557 63.872 62.300 0.025 0.000 1.053 47 V CB -0.737 31.091 31.823 0.008 0.000 0.679 47 V HN 0.335 nan 8.190 nan 0.000 0.458 48 K N 1.416 121.832 120.400 0.028 0.000 2.160 48 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 48 K C 2.135 178.751 176.600 0.027 0.000 1.047 48 K CA 2.212 58.516 56.287 0.028 0.000 0.930 48 K CB -0.513 32.002 32.500 0.026 0.000 0.720 48 K HN 0.565 nan 8.250 nan 0.000 0.450 49 K N -0.482 119.937 120.400 0.032 0.000 2.076 49 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 49 K C 1.798 178.412 176.600 0.022 0.000 1.051 49 K CA 1.083 57.385 56.287 0.026 0.000 0.949 49 K CB 0.099 32.618 32.500 0.032 0.000 0.726 49 K HN 0.014 nan 8.250 nan 0.000 0.443 50 V N 1.768 121.704 119.914 0.036 0.000 2.261 50 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 50 V C 2.226 178.331 176.094 0.018 0.000 1.047 50 V CA 1.601 63.917 62.300 0.028 0.000 1.015 50 V CB -0.558 31.288 31.823 0.039 0.000 0.642 50 V HN 0.302 nan 8.190 nan 0.000 0.446 51 L N 1.490 122.725 121.223 0.020 0.000 1.951 51 L HA -0.234 4.106 4.340 -0.000 0.000 0.222 51 L C 2.204 179.085 176.870 0.019 0.000 1.078 51 L CA 2.489 57.340 54.840 0.020 0.000 0.778 51 L CB -0.829 41.244 42.059 0.023 0.000 0.893 51 L HN 0.681 nan 8.230 nan 0.000 0.436 52 E N -1.519 118.692 120.200 0.018 0.000 2.651 52 E HA 0.004 4.354 4.350 -0.000 0.000 0.236 52 E C 0.806 177.412 176.600 0.010 0.000 1.422 52 E CA 0.656 57.065 56.400 0.016 0.000 1.534 52 E CB -0.276 29.434 29.700 0.016 0.000 1.381 52 E HN 0.341 nan 8.360 nan 0.000 0.435 53 S N -1.225 114.481 115.700 0.010 0.000 2.760 53 S HA 0.363 4.833 4.470 -0.000 0.000 0.263 53 S C 0.877 175.483 174.600 0.010 0.000 1.007 53 S CA 0.344 58.546 58.200 0.004 0.000 1.358 53 S CB 0.548 63.745 63.200 -0.005 0.000 1.228 53 S HN 0.391 nan 8.310 nan 0.000 0.684 54 A N 0.834 123.663 122.820 0.015 0.000 1.997 54 A HA 0.427 4.747 4.320 -0.000 0.000 0.198 54 A C 1.505 179.102 177.584 0.023 0.000 1.449 54 A CA 0.449 52.497 52.037 0.019 0.000 0.908 54 A CB -0.677 18.334 19.000 0.019 0.000 0.984 54 A HN 0.441 nan 8.150 nan 0.000 0.487 55 I N 0.650 121.233 120.570 0.022 0.000 2.361 55 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 55 I C 2.269 178.401 176.117 0.025 0.000 1.133 55 I CA 1.642 62.956 61.300 0.023 0.000 1.413 55 I CB -0.063 37.949 38.000 0.021 0.000 1.073 55 I HN 0.272 nan 8.210 nan 0.000 0.424 56 A N -0.699 122.136 122.820 0.025 0.000 2.072 56 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 56 A C 2.154 179.766 177.584 0.046 0.000 1.156 56 A CA 1.282 53.338 52.037 0.031 0.000 0.701 56 A CB -0.924 18.088 19.000 0.020 0.000 0.816 56 A HN 0.578 nan 8.150 nan 0.000 0.458 57 N N -0.102 118.623 118.700 0.040 0.000 2.300 57 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 57 N C 1.528 177.065 175.510 0.044 0.000 1.016 57 N CA 0.651 53.731 53.050 0.050 0.000 0.876 57 N CB -0.087 38.420 38.487 0.035 0.000 0.979 57 N HN 0.416 nan 8.380 nan 0.000 0.432 58 A N 0.190 123.031 122.820 0.034 0.000 2.235 58 A HA 0.014 4.334 4.320 -0.000 0.000 0.208 58 A C 1.492 179.092 177.584 0.025 0.000 1.172 58 A CA 0.575 52.627 52.037 0.024 0.000 0.786 58 A CB 0.050 19.063 19.000 0.021 0.000 0.804 58 A HN 0.238 nan 8.150 nan 0.000 0.479 59 E N -0.661 119.564 120.200 0.042 0.000 2.068 59 E HA -0.005 4.345 4.350 -0.000 0.000 0.201 59 E C 0.646 177.284 176.600 0.063 0.000 0.947 59 E CA 0.134 56.564 56.400 0.051 0.000 0.909 59 E CB -0.668 29.070 29.700 0.063 0.000 1.015 59 E HN 0.664 nan 8.360 nan 0.000 0.484 60 H N 1.827 120.898 119.070 0.002 0.000 3.792 60 H HA 0.134 4.690 4.556 -0.000 0.000 0.216 60 H C -0.377 174.951 175.328 0.001 0.000 1.525 60 H CA 0.652 56.701 56.048 0.001 0.000 1.309 60 H CB -0.597 29.165 29.762 0.000 0.000 1.540 60 H HN 0.220 nan 8.280 nan 0.000 0.711 61 N N -0.803 117.839 118.700 -0.096 0.000 3.472 61 N HA -0.085 4.655 4.740 -0.000 0.000 0.381 61 N C -1.377 174.104 175.510 -0.049 0.000 1.237 61 N CA -0.740 52.256 53.050 -0.090 0.000 0.796 61 N CB 0.268 38.745 38.487 -0.018 0.000 2.823 61 N HN 0.169 nan 8.380 nan 0.000 0.420 62 D N 1.285 121.671 120.400 -0.023 0.000 2.601 62 D HA 0.163 4.803 4.640 -0.000 0.000 0.229 62 D C 1.069 177.364 176.300 -0.009 0.000 1.140 62 D CA 2.100 56.092 54.000 -0.013 0.000 0.862 62 D CB 0.004 40.804 40.800 -0.001 0.000 1.192 62 D HN 0.730 nan 8.370 nan 0.000 0.480 63 G N 1.401 110.196 108.800 -0.009 0.000 2.574 63 G HA2 0.055 4.015 3.960 -0.000 0.000 0.295 63 G HA3 0.055 4.015 3.960 -0.000 0.000 0.295 63 G C -0.285 174.613 174.900 -0.004 0.000 1.300 63 G CA 0.490 45.588 45.100 -0.004 0.000 0.944 63 G HN 1.101 nan 8.290 nan 0.000 0.551 64 A N -1.911 120.910 122.820 0.002 0.000 2.540 64 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 64 A C -0.165 177.425 177.584 0.010 0.000 1.083 64 A CA 1.218 53.259 52.037 0.006 0.000 0.650 64 A CB 0.944 19.945 19.000 0.002 0.000 1.292 64 A HN 2.668 nan 8.150 nan 0.000 0.435 65 D N -1.535 118.873 120.400 0.013 0.000 10.957 65 D HA -0.166 4.474 4.640 -0.000 0.000 0.361 65 D C 0.136 176.445 176.300 0.014 0.000 3.111 65 D CA 1.148 55.156 54.000 0.013 0.000 2.605 65 D CB -0.105 40.701 40.800 0.010 0.000 1.159 65 D HN 1.352 nan 8.370 nan 0.000 0.941 66 I N -1.463 119.115 120.570 0.014 0.000 4.530 66 I HA 0.081 4.251 4.170 -0.000 0.000 0.318 66 I C 1.496 177.621 176.117 0.012 0.000 1.257 66 I CA 0.414 61.722 61.300 0.015 0.000 1.301 66 I CB -0.910 37.100 38.000 0.016 0.000 1.297 66 I HN 0.301 nan 8.210 nan 0.000 0.451 67 D N 3.167 123.573 120.400 0.011 0.000 2.322 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.210 67 D C 0.774 177.079 176.300 0.008 0.000 0.983 67 D CA 1.773 55.778 54.000 0.009 0.000 0.902 67 D CB 0.032 40.837 40.800 0.007 0.000 0.905 67 D HN 0.666 nan 8.370 nan 0.000 0.483 68 D N -0.395 120.010 120.400 0.009 0.000 2.469 68 D HA 0.004 4.644 4.640 -0.000 0.000 0.213 68 D C 0.467 176.773 176.300 0.010 0.000 1.135 68 D CA -0.418 53.587 54.000 0.008 0.000 0.834 68 D CB -0.005 40.799 40.800 0.007 0.000 1.009 68 D HN -0.022 nan 8.370 nan 0.000 0.507 69 L N 1.928 123.158 121.223 0.012 0.000 2.349 69 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 69 L C 0.282 177.161 176.870 0.015 0.000 1.115 69 L CA -0.199 54.650 54.840 0.014 0.000 0.820 69 L CB 1.147 43.215 42.059 0.016 0.000 1.135 69 L HN 0.064 nan 8.230 nan 0.000 0.445 70 K N 2.230 122.639 120.400 0.017 0.000 2.371 70 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 70 K C -0.825 175.789 176.600 0.023 0.000 0.934 70 K CA -0.879 55.418 56.287 0.018 0.000 0.798 70 K CB 1.969 34.478 32.500 0.015 0.000 1.204 70 K HN 0.188 nan 8.250 nan 0.000 0.427 71 V N 4.741 124.671 119.914 0.027 0.000 2.324 71 V HA -0.060 4.060 4.120 -0.000 0.000 0.244 71 V C 1.021 177.139 176.094 0.039 0.000 1.144 71 V CA 0.716 63.036 62.300 0.035 0.000 1.158 71 V CB -0.995 30.850 31.823 0.036 0.000 1.254 71 V HN 1.039 nan 8.190 nan 0.000 0.492 72 T N 3.366 117.943 114.554 0.038 0.000 2.699 72 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 72 T C 0.847 175.575 174.700 0.047 0.000 1.036 72 T CA 1.089 63.211 62.100 0.036 0.000 1.147 72 T CB 0.026 68.912 68.868 0.031 0.000 0.862 72 T HN 0.485 nan 8.240 nan 0.000 0.446 73 K N 0.173 120.617 120.400 0.074 0.000 2.508 73 K HA 0.780 5.100 4.320 -0.000 0.000 0.260 73 K C -1.477 175.228 176.600 0.176 0.000 0.949 73 K CA -1.298 55.057 56.287 0.113 0.000 0.834 73 K CB 2.630 35.196 32.500 0.109 0.000 1.365 73 K HN 0.271 nan 8.250 nan 0.000 0.437 74 I N 2.129 122.841 120.570 0.236 0.000 2.775 74 I HA 0.727 4.897 4.170 -0.000 0.000 0.295 74 I C -2.034 174.319 176.117 0.394 0.000 1.287 74 I CA -0.557 60.883 61.300 0.233 0.000 1.029 74 I CB 1.542 39.607 38.000 0.108 0.000 1.282 74 I HN 0.545 nan 8.210 nan 0.000 0.426 75 F N 6.205 126.163 119.950 0.013 0.000 2.740 75 F HA 0.647 5.174 4.527 -0.000 0.000 0.312 75 F C -1.856 173.954 175.800 0.016 0.000 1.121 75 F CA -1.107 56.899 58.000 0.011 0.000 0.977 75 F CB 0.084 39.089 39.000 0.010 0.000 1.265 75 F HN 0.421 nan 8.300 nan 0.000 0.443 76 V N -0.605 119.314 119.914 0.009 0.000 2.823 76 V HA 0.926 5.046 4.120 -0.000 0.000 0.312 76 V C -1.341 174.784 176.094 0.051 0.000 1.072 76 V CA -0.507 61.751 62.300 -0.070 0.000 0.937 76 V CB 1.806 33.592 31.823 -0.061 0.000 1.013 76 V HN 0.870 nan 8.190 nan 0.000 0.430 77 D N 1.302 121.730 120.400 0.046 0.000 2.419 77 D HA 0.433 5.073 4.640 -0.000 0.000 0.234 77 D C -0.779 175.521 176.300 0.001 0.000 1.014 77 D CA -0.687 53.364 54.000 0.086 0.000 0.919 77 D CB 1.505 42.404 40.800 0.165 0.000 1.366 77 D HN 0.751 nan 8.370 nan 0.000 0.490 78 E N 0.463 120.662 120.200 -0.002 0.000 2.417 78 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 78 E C 0.104 176.630 176.600 -0.123 0.000 1.000 78 E CA -0.064 56.301 56.400 -0.058 0.000 0.919 78 E CB 0.668 30.357 29.700 -0.020 0.000 0.955 78 E HN 0.447 nan 8.360 nan 0.000 0.455 79 G N 3.316 111.957 108.800 -0.265 0.000 2.509 79 G HA2 0.349 4.309 3.960 -0.000 0.000 0.328 79 G HA3 0.349 4.309 3.960 -0.000 0.000 0.328 79 G C -2.531 172.285 174.900 -0.139 0.000 1.194 79 G CA -1.692 43.160 45.100 -0.414 0.000 0.967 79 G HN 0.263 nan 8.290 nan 0.000 0.488 80 P HA 0.051 nan 4.420 nan 0.000 0.250 80 P C 0.328 177.647 177.300 0.030 0.000 1.198 80 P CA 0.053 63.187 63.100 0.058 0.000 1.118 80 P CB -0.158 31.639 31.700 0.162 0.000 1.208 81 S N 3.970 119.670 115.700 0.001 0.000 2.516 81 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 81 S C 0.415 175.017 174.600 0.004 0.000 1.286 81 S CA -0.650 57.547 58.200 -0.006 0.000 1.066 81 S CB 0.090 63.282 63.200 -0.013 0.000 0.884 81 S HN 0.233 nan 8.310 nan 0.000 0.491 82 M N 3.544 123.145 119.600 0.002 0.000 2.228 82 M HA 0.226 4.706 4.480 -0.000 0.000 0.351 82 M C 0.436 176.736 176.300 -0.001 0.000 1.233 82 M CA -0.045 55.256 55.300 0.001 0.000 1.129 82 M CB 0.344 32.943 32.600 -0.001 0.000 1.604 82 M HN 0.497 nan 8.290 nan 0.000 0.457 83 K N 2.968 123.368 120.400 0.001 0.000 2.118 83 K HA 0.626 4.945 4.320 -0.000 0.000 0.267 83 K C -0.431 176.168 176.600 -0.001 0.000 0.991 83 K CA -0.394 55.892 56.287 -0.000 0.000 0.916 83 K CB 1.799 34.300 32.500 0.002 0.000 1.041 83 K HN 0.599 nan 8.250 nan 0.000 0.455 84 R N 0.555 121.054 120.500 -0.002 0.000 3.006 84 R HA 0.614 4.954 4.340 -0.000 0.000 0.261 84 R C -1.117 175.182 176.300 -0.002 0.000 1.113 84 R CA -0.604 55.495 56.100 -0.002 0.000 0.973 84 R CB 1.299 31.597 30.300 -0.003 0.000 1.341 84 R HN 0.589 nan 8.270 nan 0.000 0.437 85 I N 1.204 121.772 120.570 -0.002 0.000 2.692 85 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 85 I C -1.121 174.994 176.117 -0.002 0.000 1.200 85 I CA -0.668 60.631 61.300 -0.002 0.000 1.036 85 I CB 2.260 40.260 38.000 -0.001 0.000 1.258 85 I HN 0.326 nan 8.210 nan 0.000 0.421 86 M N 6.529 126.128 119.600 -0.002 0.000 2.085 86 M HA 0.409 4.889 4.480 -0.000 0.000 0.309 86 M C -2.715 173.584 176.300 -0.002 0.000 0.947 86 M CA -1.672 53.627 55.300 -0.002 0.000 0.918 86 M CB 2.240 34.839 32.600 -0.002 0.000 1.504 86 M HN 0.048 nan 8.290 nan 0.000 0.420 87 P HA 0.168 nan 4.420 nan 0.000 0.267 87 P C -0.675 176.624 177.300 -0.001 0.000 1.209 87 P CA 0.106 63.205 63.100 -0.001 0.000 0.763 87 P CB 0.549 32.248 31.700 -0.001 0.000 0.816 88 R N 2.529 123.028 120.500 -0.001 0.000 2.902 88 R HA 0.774 5.114 4.340 -0.000 0.000 0.258 88 R C -0.407 175.892 176.300 -0.001 0.000 1.071 88 R CA -1.294 54.806 56.100 -0.001 0.000 1.024 88 R CB 0.680 30.979 30.300 -0.001 0.000 1.184 88 R HN 0.436 nan 8.270 nan 0.000 0.492 89 A N 1.417 124.236 122.820 -0.001 0.000 2.483 89 A HA 0.201 4.521 4.320 -0.000 0.000 0.238 89 A C -0.310 177.274 177.584 -0.001 0.000 1.070 89 A CA 0.460 52.496 52.037 -0.001 0.000 0.770 89 A CB -0.157 18.843 19.000 -0.001 0.000 1.008 89 A HN 0.731 nan 8.150 nan 0.000 0.497 90 K N 0.237 120.637 120.400 -0.001 0.000 3.281 90 K HA -0.249 4.071 4.320 -0.000 0.000 0.295 90 K C 1.030 177.630 176.600 -0.001 0.000 1.233 90 K CA 1.032 57.318 56.287 -0.001 0.000 0.866 90 K CB -2.049 30.451 32.500 -0.001 0.000 1.265 90 K HN 2.359 nan 8.250 nan 0.000 0.482 91 G N 0.099 108.899 108.800 -0.001 0.000 2.268 91 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.240 91 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.240 91 G C 0.198 175.098 174.900 -0.001 0.000 1.010 91 G CA 0.428 45.527 45.100 -0.001 0.000 0.618 91 G HN 0.317 nan 8.290 nan 0.000 0.516 92 R N 1.056 121.556 120.500 -0.001 0.000 2.756 92 R HA 0.495 4.835 4.340 -0.000 0.000 0.264 92 R C 0.589 176.888 176.300 -0.001 0.000 1.026 92 R CA 0.879 56.979 56.100 -0.001 0.000 1.121 92 R CB 0.448 30.748 30.300 -0.001 0.000 0.999 92 R HN 0.787 nan 8.270 nan 0.000 0.449 93 A N 1.827 124.647 122.820 -0.001 0.000 2.380 93 A HA 0.516 4.836 4.320 -0.000 0.000 0.315 93 A C -1.266 176.317 177.584 -0.001 0.000 1.101 93 A CA -0.833 51.204 52.037 -0.001 0.000 0.771 93 A CB 1.443 20.443 19.000 -0.001 0.000 1.287 93 A HN 0.599 nan 8.150 nan 0.000 0.436 94 D N -0.355 120.045 120.400 -0.001 0.000 2.575 94 D HA 0.445 5.085 4.640 -0.000 0.000 0.236 94 D C 0.935 177.234 176.300 -0.001 0.000 1.075 94 D CA -0.552 53.447 54.000 -0.001 0.000 0.860 94 D CB 2.101 42.900 40.800 -0.002 0.000 1.475 94 D HN 0.500 nan 8.370 nan 0.000 0.474 95 R N 1.787 122.287 120.500 -0.001 0.000 2.080 95 R HA -0.028 4.312 4.340 -0.000 0.000 0.236 95 R C 0.645 176.944 176.300 -0.002 0.000 1.137 95 R CA 0.831 56.930 56.100 -0.001 0.000 0.943 95 R CB -0.662 29.638 30.300 -0.001 0.000 0.846 95 R HN 0.716 nan 8.270 nan 0.000 0.431 96 I N 0.565 121.134 120.570 -0.003 0.000 6.313 96 I HA -0.276 3.894 4.170 -0.000 0.000 0.126 96 I C -1.556 174.559 176.117 -0.004 0.000 1.413 96 I CA 0.055 61.353 61.300 -0.004 0.000 2.511 96 I CB 0.080 38.078 38.000 -0.003 0.000 2.664 96 I HN 0.088 nan 8.210 nan 0.000 0.292 97 L N 9.303 130.523 121.223 -0.005 0.000 2.295 97 L HA 0.446 4.786 4.340 -0.000 0.000 0.285 97 L C 0.177 177.041 176.870 -0.009 0.000 1.035 97 L CA -0.047 54.790 54.840 -0.006 0.000 0.806 97 L CB 1.518 43.573 42.059 -0.006 0.000 1.214 97 L HN 0.366 nan 8.230 nan 0.000 0.426 98 K N 5.181 125.576 120.400 -0.009 0.000 2.291 98 K HA 0.320 4.640 4.320 -0.000 0.000 0.242 98 K C -0.380 176.210 176.600 -0.016 0.000 1.098 98 K CA -0.484 55.796 56.287 -0.012 0.000 1.036 98 K CB 0.397 32.892 32.500 -0.009 0.000 1.655 98 K HN 0.498 nan 8.250 nan 0.000 0.432 99 R N 0.686 121.172 120.500 -0.023 0.000 2.694 99 R HA 0.155 4.495 4.340 -0.000 0.000 0.268 99 R C 0.444 176.713 176.300 -0.052 0.000 1.061 99 R CA -0.190 55.889 56.100 -0.035 0.000 1.133 99 R CB -0.006 30.271 30.300 -0.037 0.000 1.020 99 R HN 0.356 nan 8.270 nan 0.000 0.475 100 T N -1.954 112.552 114.554 -0.080 0.000 2.888 100 T HA 0.607 4.957 4.350 -0.000 0.000 0.288 100 T C -0.206 174.365 174.700 -0.215 0.000 1.063 100 T CA -0.833 61.193 62.100 -0.124 0.000 1.010 100 T CB 1.862 70.677 68.868 -0.088 0.000 1.214 100 T HN 0.727 nan 8.240 nan 0.000 0.533 101 S N -0.443 115.086 115.700 -0.285 0.000 2.661 101 S HA 0.605 5.075 4.470 -0.000 0.000 0.285 101 S C -1.336 173.011 174.600 -0.422 0.000 1.138 101 S CA -0.991 57.019 58.200 -0.318 0.000 0.855 101 S CB 1.279 64.367 63.200 -0.187 0.000 1.136 101 S HN 0.846 nan 8.310 nan 0.000 0.484 102 H N 0.764 119.730 119.070 -0.172 0.000 2.423 102 H HA 0.449 5.005 4.556 -0.000 0.000 0.237 102 H C -0.553 174.640 175.328 -0.225 0.000 1.391 102 H CA -0.712 55.219 56.048 -0.195 0.000 1.453 102 H CB -0.123 29.534 29.762 -0.175 0.000 1.484 102 H HN 0.512 nan 8.280 nan 0.000 0.505 103 I N 1.984 122.492 120.570 -0.102 0.000 2.683 103 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 103 I C 0.322 176.309 176.117 -0.216 0.000 1.175 103 I CA 0.930 62.137 61.300 -0.155 0.000 1.429 103 I CB 0.450 38.392 38.000 -0.097 0.000 1.371 103 I HN 0.255 nan 8.210 nan 0.000 0.569 104 T N 5.729 120.038 114.554 -0.409 0.000 2.965 104 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 104 T C -0.343 174.182 174.700 -0.292 0.000 0.991 104 T CA -0.477 61.340 62.100 -0.472 0.000 1.001 104 T CB 1.466 69.720 68.868 -1.025 0.000 0.984 104 T HN 0.179 nan 8.240 nan 0.000 0.446 105 V N 3.402 123.253 119.914 -0.105 0.000 2.547 105 V HA 0.656 4.776 4.120 -0.000 0.000 0.299 105 V C -0.302 175.811 176.094 0.033 0.000 1.040 105 V CA -0.697 61.595 62.300 -0.013 0.000 0.913 105 V CB 2.018 33.841 31.823 -0.000 0.000 0.992 105 V HN 0.709 nan 8.190 nan 0.000 0.449 106 V N 4.744 124.699 119.914 0.069 0.000 2.443 106 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 106 V C -0.278 175.850 176.094 0.056 0.000 1.002 106 V CA -0.441 61.903 62.300 0.075 0.000 0.840 106 V CB 1.552 33.445 31.823 0.116 0.000 1.042 106 V HN 0.614 nan 8.190 nan 0.000 0.446 107 V N 4.002 123.941 119.914 0.041 0.000 2.546 107 V HA 0.813 4.933 4.120 -0.000 0.000 0.284 107 V C 0.253 176.365 176.094 0.029 0.000 1.050 107 V CA 0.787 63.106 62.300 0.033 0.000 0.981 107 V CB 1.885 33.725 31.823 0.028 0.000 0.990 107 V HN 0.901 nan 8.190 nan 0.000 0.474 108 S N 3.114 118.829 115.700 0.025 0.000 2.720 108 S HA 0.483 4.953 4.470 -0.000 0.000 0.287 108 S C 0.126 174.736 174.600 0.016 0.000 1.168 108 S CA -0.096 58.116 58.200 0.020 0.000 0.832 108 S CB 1.883 65.096 63.200 0.021 0.000 1.166 108 S HN 0.871 nan 8.310 nan 0.000 0.493 109 D N 0.850 121.258 120.400 0.013 0.000 2.191 109 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 109 D C 0.946 177.252 176.300 0.009 0.000 1.006 109 D CA 0.616 54.622 54.000 0.010 0.000 0.910 109 D CB -0.215 40.589 40.800 0.008 0.000 1.031 109 D HN 0.440 nan 8.370 nan 0.000 0.447 110 R N 0.000 120.505 120.500 0.008 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.104 56.100 0.007 0.000 0.921 110 R CB 0.000 30.303 30.300 0.005 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535