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 3mzz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSITTDELKN KLLESKPVQI VDVRTDEETA XGYIPNAKLI PXDTIPDNLN DATA SEQUENCE SFNKNEIYYI VCAGGVRSAK VVEYLEANGI DAVNVEGGXH AWGDEGLEIK DATA SEQUENCE SI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.632 176.600 0.053 0.000 0.988 2 K CA 0.000 56.307 56.287 0.033 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 S N 1.787 117.530 115.700 0.072 0.000 2.549 3 S HA 0.768 5.265 4.470 0.045 0.000 0.280 3 S C -1.647 173.023 174.600 0.117 0.000 1.109 3 S CA -0.711 57.543 58.200 0.090 0.000 0.905 3 S CB 1.055 64.293 63.200 0.063 0.000 1.081 3 S HN 0.524 nan 8.310 nan 0.000 0.477 4 I N 2.643 123.298 120.570 0.142 0.000 2.769 4 I HA 0.503 4.700 4.170 0.045 0.000 0.298 4 I C 0.139 176.316 176.117 0.100 0.000 1.128 4 I CA -0.480 60.896 61.300 0.127 0.000 1.031 4 I CB 2.345 40.450 38.000 0.174 0.000 1.235 4 I HN 0.795 nan 8.210 nan 0.000 0.423 5 T N 1.042 115.636 114.554 0.066 0.000 2.828 5 T HA 0.131 4.507 4.350 0.045 0.000 0.290 5 T C 1.292 176.034 174.700 0.069 0.000 1.019 5 T CA 0.220 62.355 62.100 0.057 0.000 1.031 5 T CB 1.220 70.103 68.868 0.025 0.000 1.001 5 T HN 0.799 nan 8.240 nan 0.000 0.531 6 T N -2.148 112.457 114.554 0.085 0.000 2.833 6 T HA -0.028 4.349 4.350 0.045 0.000 0.269 6 T C 1.973 176.632 174.700 -0.069 0.000 1.054 6 T CA 1.691 63.853 62.100 0.104 0.000 1.135 6 T CB -1.542 67.419 68.868 0.154 0.000 0.869 6 T HN 0.838 nan 8.240 nan 0.000 0.466 7 D N 1.850 122.204 120.400 -0.076 0.000 2.117 7 D HA -0.106 4.560 4.640 0.045 0.000 0.197 7 D C 2.067 178.314 176.300 -0.088 0.000 0.987 7 D CA 1.376 55.309 54.000 -0.112 0.000 0.829 7 D CB -0.867 39.887 40.800 -0.077 0.000 0.961 7 D HN 0.744 nan 8.370 nan 0.000 0.460 8 E N -0.949 119.224 120.200 -0.045 0.000 2.150 8 E HA -0.004 4.372 4.350 0.045 0.000 0.193 8 E C 2.102 178.667 176.600 -0.059 0.000 0.985 8 E CA 0.524 56.901 56.400 -0.039 0.000 0.814 8 E CB 0.030 29.723 29.700 -0.012 0.000 0.752 8 E HN 0.420 nan 8.360 nan 0.000 0.466 9 L N 1.524 122.721 121.223 -0.044 0.000 2.109 9 L HA -0.112 4.255 4.340 0.045 0.000 0.207 9 L C 1.737 178.602 176.870 -0.007 0.000 1.086 9 L CA 1.757 56.564 54.840 -0.056 0.000 0.760 9 L CB -0.094 42.008 42.059 0.071 0.000 0.910 9 L HN -0.126 nan 8.230 nan 0.000 0.437 10 K N -0.484 119.867 120.400 -0.081 0.000 2.097 10 K HA -0.146 4.201 4.320 0.045 0.000 0.206 10 K C 1.777 178.326 176.600 -0.085 0.000 1.049 10 K CA 1.408 57.603 56.287 -0.153 0.000 0.933 10 K CB -0.280 31.990 32.500 -0.384 0.000 0.717 10 K HN 0.329 nan 8.250 nan 0.000 0.442 11 N N 1.202 119.853 118.700 -0.081 0.000 2.272 11 N HA -0.138 4.628 4.740 0.045 0.000 0.185 11 N C 1.156 176.642 175.510 -0.040 0.000 1.014 11 N CA 1.102 54.117 53.050 -0.058 0.000 0.870 11 N CB -0.004 38.453 38.487 -0.051 0.000 0.975 11 N HN 0.222 nan 8.380 nan 0.000 0.433 12 K N 0.411 120.784 120.400 -0.046 0.000 2.365 12 K HA 0.061 4.408 4.320 0.045 0.000 0.199 12 K C 1.707 178.300 176.600 -0.012 0.000 1.045 12 K CA 0.289 56.553 56.287 -0.039 0.000 0.962 12 K CB -0.051 32.395 32.500 -0.090 0.000 0.759 12 K HN 0.212 nan 8.250 nan 0.000 0.469 13 L N 0.830 122.055 121.223 0.003 0.000 2.261 13 L HA -0.165 4.202 4.340 0.045 0.000 0.216 13 L C 1.894 178.768 176.870 0.007 0.000 1.114 13 L CA 0.928 55.780 54.840 0.021 0.000 0.777 13 L CB -0.366 41.714 42.059 0.035 0.000 0.910 13 L HN 0.190 nan 8.230 nan 0.000 0.440 14 L N -0.959 120.261 121.223 -0.005 0.000 2.554 14 L HA 0.018 4.385 4.340 0.045 0.000 0.226 14 L C 0.811 177.680 176.870 -0.002 0.000 1.137 14 L CA 0.096 54.933 54.840 -0.006 0.000 0.863 14 L CB -0.205 41.846 42.059 -0.013 0.000 0.985 14 L HN 0.241 nan 8.230 nan 0.000 0.451 15 E N -0.662 119.537 120.200 -0.000 0.000 2.314 15 E HA 0.119 4.496 4.350 0.045 0.000 0.262 15 E C 0.946 177.550 176.600 0.007 0.000 1.093 15 E CA 0.047 56.449 56.400 0.003 0.000 0.908 15 E CB 1.221 30.923 29.700 0.004 0.000 1.091 15 E HN 0.025 nan 8.360 nan 0.000 0.425 16 S N 1.576 117.281 115.700 0.007 0.000 2.357 16 S HA -0.133 4.364 4.470 0.045 0.000 0.221 16 S C 0.488 175.095 174.600 0.011 0.000 1.031 16 S CA 0.676 58.881 58.200 0.008 0.000 0.982 16 S CB -0.469 62.735 63.200 0.007 0.000 0.853 16 S HN 0.464 nan 8.310 nan 0.000 0.458 17 K N 3.217 123.624 120.400 0.012 0.000 2.412 17 K HA 0.336 4.683 4.320 0.045 0.000 0.284 17 K C -3.042 173.569 176.600 0.018 0.000 1.046 17 K CA -1.365 54.930 56.287 0.013 0.000 0.999 17 K CB -0.550 31.958 32.500 0.014 0.000 0.941 17 K HN 0.049 nan 8.250 nan 0.000 0.474 18 P HA -0.034 nan 4.420 nan 0.000 0.271 18 P C -0.608 176.711 177.300 0.031 0.000 1.216 18 P CA -0.684 62.430 63.100 0.024 0.000 0.776 18 P CB 0.784 32.497 31.700 0.021 0.000 0.881 19 V N 0.341 120.282 119.914 0.045 0.000 2.617 19 V HA 0.414 4.561 4.120 0.045 0.000 0.298 19 V C -0.135 176.016 176.094 0.094 0.000 1.048 19 V CA -0.742 61.610 62.300 0.085 0.000 0.964 19 V CB 1.235 33.082 31.823 0.041 0.000 1.004 19 V HN 0.291 nan 8.190 nan 0.000 0.466 20 Q N 3.585 123.458 119.800 0.121 0.000 2.368 20 Q HA 0.603 4.970 4.340 0.045 0.000 0.256 20 Q C -0.802 175.334 176.000 0.228 0.000 0.980 20 Q CA 0.001 55.858 55.803 0.089 0.000 0.887 20 Q CB 1.793 30.446 28.738 -0.141 0.000 1.221 20 Q HN 0.805 nan 8.270 nan 0.000 0.458 21 I N 2.037 122.714 120.570 0.178 0.000 2.404 21 I HA 0.429 4.626 4.170 0.045 0.000 0.293 21 I C -0.375 175.820 176.117 0.129 0.000 0.992 21 I CA -1.110 60.291 61.300 0.169 0.000 1.149 21 I CB 2.003 40.031 38.000 0.048 0.000 1.315 21 I HN 0.109 nan 8.210 nan 0.000 0.446 22 V N 4.365 124.370 119.914 0.152 0.000 2.444 22 V HA 0.285 4.432 4.120 0.045 0.000 0.294 22 V C -0.550 175.579 176.094 0.057 0.000 1.022 22 V CA -0.587 61.776 62.300 0.105 0.000 0.850 22 V CB 1.781 33.724 31.823 0.201 0.000 0.992 22 V HN 0.631 nan 8.190 nan 0.000 0.426 23 D N 3.905 124.303 120.400 -0.004 0.000 2.317 23 D HA 0.293 4.959 4.640 0.045 0.000 0.234 23 D C 0.552 176.840 176.300 -0.019 0.000 1.112 23 D CA -0.290 53.695 54.000 -0.025 0.000 0.840 23 D CB 2.098 42.862 40.800 -0.059 0.000 1.078 23 D HN 0.437 nan 8.370 nan 0.000 0.486 24 V N 1.888 121.802 119.914 0.000 0.000 3.376 24 V HA 0.382 4.529 4.120 0.045 0.000 0.313 24 V C 0.898 176.985 176.094 -0.012 0.000 1.393 24 V CA -0.473 61.826 62.300 -0.002 0.000 1.125 24 V CB -0.651 31.179 31.823 0.012 0.000 1.037 24 V HN 0.262 nan 8.190 nan 0.000 0.440 25 R N 1.791 122.283 120.500 -0.013 0.000 2.801 25 R HA 0.357 4.724 4.340 0.045 0.000 0.273 25 R C 0.981 177.270 176.300 -0.020 0.000 1.080 25 R CA 0.599 56.693 56.100 -0.010 0.000 1.197 25 R CB 0.296 30.596 30.300 -0.001 0.000 1.109 25 R HN 0.626 nan 8.270 nan 0.000 0.535 26 T N -1.829 112.717 114.554 -0.014 0.000 2.748 26 T HA -0.005 4.372 4.350 0.045 0.000 0.304 26 T C 0.691 175.380 174.700 -0.019 0.000 1.041 26 T CA -0.724 61.366 62.100 -0.018 0.000 1.033 26 T CB 0.533 69.395 68.868 -0.011 0.000 0.995 26 T HN 0.402 nan 8.240 nan 0.000 0.536 27 D N 0.309 120.696 120.400 -0.023 0.000 2.144 27 D HA -0.054 4.613 4.640 0.045 0.000 0.200 27 D C 2.021 178.318 176.300 -0.004 0.000 0.978 27 D CA 1.149 55.135 54.000 -0.023 0.000 0.833 27 D CB -0.185 40.600 40.800 -0.024 0.000 0.961 27 D HN 0.767 nan 8.370 nan 0.000 0.470 28 E N 0.646 120.845 120.200 -0.001 0.000 2.085 28 E HA -0.176 4.201 4.350 0.045 0.000 0.194 28 E C 1.971 178.580 176.600 0.015 0.000 0.994 28 E CA 1.035 57.440 56.400 0.007 0.000 0.801 28 E CB 0.079 29.781 29.700 0.004 0.000 0.743 28 E HN 0.384 nan 8.360 nan 0.000 0.453 29 E N -0.516 119.693 120.200 0.014 0.000 2.028 29 E HA -0.139 4.238 4.350 0.045 0.000 0.190 29 E C 2.271 178.895 176.600 0.041 0.000 0.984 29 E CA 1.620 58.034 56.400 0.022 0.000 0.800 29 E CB -0.105 29.605 29.700 0.017 0.000 0.758 29 E HN 0.345 nan 8.360 nan 0.000 0.448 30 T N -0.426 114.150 114.554 0.037 0.000 2.962 30 T HA 0.069 4.445 4.350 0.045 0.000 0.270 30 T C 1.022 175.813 174.700 0.151 0.000 1.088 30 T CA 0.456 62.604 62.100 0.080 0.000 1.127 30 T CB -0.173 68.686 68.868 -0.017 0.000 0.883 30 T HN 0.144 nan 8.240 nan 0.000 0.493 34 Y N -0.104 120.174 120.300 -0.037 0.000 2.669 34 Y HA 0.790 5.364 4.550 0.041 0.000 0.335 34 Y C -0.075 175.762 175.900 -0.105 0.000 1.116 34 Y CA -1.962 56.087 58.100 -0.085 0.000 1.081 34 Y CB 1.066 39.479 38.460 -0.078 0.000 1.297 34 Y HN 0.512 nan 8.280 nan 0.000 0.484 35 I N 3.396 123.947 120.570 -0.033 0.000 2.598 35 I HA 0.164 4.361 4.170 0.045 0.000 0.284 35 I C -2.236 173.904 176.117 0.037 0.000 1.140 35 I CA -1.538 59.677 61.300 -0.141 0.000 1.420 35 I CB 0.496 38.234 38.000 -0.437 0.000 1.387 35 I HN 0.344 nan 8.210 nan 0.000 0.553 36 P HA -0.010 nan 4.420 nan 0.000 0.264 36 P C -0.095 177.263 177.300 0.096 0.000 1.183 36 P CA 0.442 63.567 63.100 0.041 0.000 0.763 36 P CB 0.261 31.975 31.700 0.023 0.000 0.807 37 N N -1.222 117.561 118.700 0.138 0.000 2.936 37 N HA -0.191 4.576 4.740 0.045 0.000 0.236 37 N C 0.087 175.642 175.510 0.075 0.000 0.930 37 N CA 1.347 54.455 53.050 0.096 0.000 0.966 37 N CB -1.846 36.680 38.487 0.064 0.000 1.090 37 N HN 0.571 nan 8.380 nan 0.000 0.592 38 A N 0.978 123.855 122.820 0.095 0.000 2.462 38 A HA 0.300 4.647 4.320 0.045 0.000 0.243 38 A C 0.610 178.173 177.584 -0.035 0.000 1.076 38 A CA 0.179 52.234 52.037 0.030 0.000 0.773 38 A CB 0.419 19.432 19.000 0.021 0.000 1.010 38 A HN 0.194 nan 8.150 nan 0.000 0.493 39 K N 1.443 121.819 120.400 -0.042 0.000 2.276 39 K HA 0.377 4.724 4.320 0.045 0.000 0.283 39 K C -1.029 175.494 176.600 -0.127 0.000 1.044 39 K CA 0.145 56.376 56.287 -0.093 0.000 0.944 39 K CB 0.744 33.182 32.500 -0.104 0.000 1.012 39 K HN 0.563 nan 8.250 nan 0.000 0.472 40 L N 5.841 126.956 121.223 -0.180 0.000 2.272 40 L HA 0.422 4.788 4.340 0.045 0.000 0.284 40 L C -0.360 176.434 176.870 -0.126 0.000 1.045 40 L CA -0.352 54.371 54.840 -0.194 0.000 0.842 40 L CB 0.145 42.017 42.059 -0.313 0.000 1.224 40 L HN 0.502 nan 8.230 nan 0.000 0.430 41 I N 4.570 125.093 120.570 -0.078 0.000 2.521 41 I HA 0.317 4.514 4.170 0.045 0.000 0.277 41 I C -2.285 173.816 176.117 -0.028 0.000 1.054 41 I CA -1.709 59.565 61.300 -0.044 0.000 1.117 41 I CB 1.733 39.730 38.000 -0.004 0.000 1.217 41 I HN 0.296 nan 8.210 nan 0.000 0.469 45 T N -1.493 113.015 114.554 -0.077 0.000 3.069 45 T HA 0.268 4.645 4.350 0.045 0.000 0.252 45 T C 1.842 176.505 174.700 -0.061 0.000 1.053 45 T CA -0.091 61.972 62.100 -0.061 0.000 0.964 45 T CB -0.132 68.712 68.868 -0.041 0.000 1.005 45 T HN 0.002 nan 8.240 nan 0.000 0.532 46 I N 2.543 123.053 120.570 -0.100 0.000 2.208 46 I HA -0.021 4.176 4.170 0.045 0.000 0.245 46 I C -0.739 175.318 176.117 -0.100 0.000 1.097 46 I CA 0.937 62.184 61.300 -0.088 0.000 1.363 46 I CB -1.797 36.092 38.000 -0.186 0.000 1.051 46 I HN 0.243 nan 8.210 nan 0.000 0.413 47 P HA -0.089 nan 4.420 nan 0.000 0.226 47 P C 0.720 178.037 177.300 0.028 0.000 1.153 47 P CA 1.168 64.224 63.100 -0.073 0.000 0.777 47 P CB -0.042 31.577 31.700 -0.135 0.000 0.794 48 D N -1.621 118.780 120.400 0.002 0.000 2.328 48 D HA 0.073 4.740 4.640 0.045 0.000 0.221 48 D C 0.558 176.879 176.300 0.036 0.000 1.072 48 D CA 0.420 54.430 54.000 0.017 0.000 0.850 48 D CB -0.108 40.689 40.800 -0.004 0.000 0.922 48 D HN 0.194 nan 8.370 nan 0.000 0.516 49 N N 0.306 119.050 118.700 0.074 0.000 2.377 49 N HA 0.133 4.899 4.740 0.045 0.000 0.259 49 N C 1.548 177.180 175.510 0.204 0.000 1.332 49 N CA -0.030 53.078 53.050 0.096 0.000 0.877 49 N CB 1.212 39.743 38.487 0.072 0.000 1.299 49 N HN 0.095 nan 8.380 nan 0.000 0.501 50 L N 0.406 121.746 121.223 0.194 0.000 2.127 50 L HA -0.164 4.203 4.340 0.045 0.000 0.211 50 L C 1.595 178.595 176.870 0.216 0.000 1.089 50 L CA 1.041 56.020 54.840 0.231 0.000 0.757 50 L CB -0.241 41.886 42.059 0.114 0.000 0.899 50 L HN 0.101 nan 8.230 nan 0.000 0.434 51 N N -0.470 118.296 118.700 0.110 0.000 2.348 51 N HA -0.139 4.627 4.740 0.045 0.000 0.185 51 N C 1.858 177.370 175.510 0.004 0.000 1.019 51 N CA 1.121 54.204 53.050 0.054 0.000 0.880 51 N CB -0.228 38.274 38.487 0.025 0.000 0.965 51 N HN 0.198 nan 8.380 nan 0.000 0.437 52 S N -0.249 115.413 115.700 -0.064 0.000 2.515 52 S HA 0.066 4.563 4.470 0.045 0.000 0.231 52 S C 0.180 174.470 174.600 -0.517 0.000 0.987 52 S CA 0.463 58.473 58.200 -0.317 0.000 0.936 52 S CB -0.057 62.837 63.200 -0.509 0.000 0.766 52 S HN 0.168 nan 8.310 nan 0.000 0.528 53 F N 2.250 122.099 119.950 -0.168 0.000 2.480 53 F HA 0.505 5.056 4.527 0.040 0.000 0.329 53 F C 0.273 176.055 175.800 -0.029 0.000 1.091 53 F CA -1.476 56.346 58.000 -0.295 0.000 0.972 53 F CB 1.070 39.770 39.000 -0.501 0.000 1.150 53 F HN 0.018 nan 8.300 nan 0.000 0.467 54 N N -0.170 118.722 118.700 0.321 0.000 2.381 54 N HA 0.373 5.139 4.740 0.045 0.000 0.294 54 N C -0.549 175.114 175.510 0.255 0.000 1.216 54 N CA -1.014 52.174 53.050 0.230 0.000 0.803 54 N CB 1.426 40.010 38.487 0.162 0.000 1.372 54 N HN 0.433 nan 8.380 nan 0.000 0.500 55 K N -0.370 120.116 120.400 0.144 0.000 2.487 55 K HA 0.103 4.450 4.320 0.045 0.000 0.192 55 K C 0.004 176.656 176.600 0.087 0.000 1.027 55 K CA 0.258 56.609 56.287 0.107 0.000 1.054 55 K CB -0.144 32.389 32.500 0.056 0.000 0.824 55 K HN 0.452 nan 8.250 nan 0.000 0.510 56 N N 0.919 119.673 118.700 0.090 0.000 2.405 56 N HA -0.004 4.763 4.740 0.045 0.000 0.175 56 N C -0.046 175.471 175.510 0.012 0.000 1.051 56 N CA 0.561 53.638 53.050 0.045 0.000 0.899 56 N CB 0.502 39.011 38.487 0.036 0.000 1.000 56 N HN 0.269 nan 8.380 nan 0.000 0.451 57 E N 0.070 120.272 120.200 0.004 0.000 2.249 57 E HA 0.395 4.772 4.350 0.045 0.000 0.263 57 E C -0.278 176.176 176.600 -0.245 0.000 0.950 57 E CA -0.709 55.586 56.400 -0.175 0.000 0.827 57 E CB 2.152 31.620 29.700 -0.387 0.000 1.220 57 E HN -0.054 nan 8.360 nan 0.000 0.411 58 I N 1.635 122.003 120.570 -0.338 0.000 2.392 58 I HA 0.244 4.441 4.170 0.045 0.000 0.295 58 I C -0.920 174.846 176.117 -0.584 0.000 0.985 58 I CA -0.677 60.419 61.300 -0.340 0.000 1.221 58 I CB 0.530 38.345 38.000 -0.307 0.000 1.366 58 I HN 0.368 nan 8.210 nan 0.000 0.467 59 Y N 5.065 125.237 120.300 -0.214 0.000 2.335 59 Y HA 0.392 4.967 4.550 0.042 0.000 0.338 59 Y C -0.693 175.060 175.900 -0.245 0.000 0.977 59 Y CA -0.591 57.451 58.100 -0.096 0.000 1.114 59 Y CB 1.221 39.776 38.460 0.158 0.000 1.182 59 Y HN 0.320 nan 8.280 nan 0.000 0.463 60 Y N 4.071 124.490 120.300 0.197 0.000 2.341 60 Y HA 0.389 4.960 4.550 0.034 0.000 0.340 60 Y C -0.249 175.731 175.900 0.135 0.000 0.997 60 Y CA -0.869 57.311 58.100 0.135 0.000 1.149 60 Y CB 0.667 39.183 38.460 0.093 0.000 1.171 60 Y HN 0.325 nan 8.280 nan 0.000 0.494 61 I N 4.999 125.698 120.570 0.216 0.000 2.321 61 I HA 0.352 4.549 4.170 0.045 0.000 0.291 61 I C -0.420 175.768 176.117 0.118 0.000 0.998 61 I CA -0.762 60.630 61.300 0.153 0.000 1.227 61 I CB 1.167 39.234 38.000 0.111 0.000 1.368 61 I HN 0.301 nan 8.210 nan 0.000 0.466 62 V N 6.654 126.615 119.914 0.078 0.000 2.656 62 V HA 0.594 4.741 4.120 0.045 0.000 0.307 62 V C -0.515 175.596 176.094 0.029 0.000 1.051 62 V CA -0.172 62.156 62.300 0.046 0.000 0.893 62 V CB 2.209 34.022 31.823 -0.018 0.000 0.999 62 V HN 1.042 nan 8.190 nan 0.000 0.426 63 C N 4.088 123.411 119.300 0.038 0.000 3.292 63 C HA 0.831 5.317 4.460 0.045 0.000 0.369 63 C C 2.021 177.039 174.990 0.047 0.000 2.360 63 C CA 0.307 59.345 59.018 0.033 0.000 1.526 63 C CB 1.388 29.148 27.740 0.034 0.000 2.784 63 C HN 1.085 nan 8.230 nan 0.000 0.490 64 A N -0.145 122.705 122.820 0.051 0.000 1.930 64 A HA 0.253 4.600 4.320 0.045 0.000 0.217 64 A C 1.575 179.225 177.584 0.111 0.000 1.175 64 A CA 2.160 54.240 52.037 0.071 0.000 0.627 64 A CB -0.784 18.251 19.000 0.059 0.000 0.815 64 A HN 1.593 nan 8.150 nan 0.000 0.443 65 G N -3.788 105.067 108.800 0.092 0.000 4.162 65 G HA2 0.438 4.425 3.960 0.045 0.000 0.252 65 G HA3 0.438 4.425 3.960 0.045 0.000 0.252 65 G C 0.899 175.835 174.900 0.059 0.000 1.064 65 G CA 0.795 45.952 45.100 0.096 0.000 0.850 65 G HN 1.622 nan 8.290 nan 0.000 0.454 66 G N -0.528 108.307 108.800 0.058 0.000 2.175 66 G HA2 -0.271 3.716 3.960 0.045 0.000 0.244 66 G HA3 -0.271 3.716 3.960 0.045 0.000 0.244 66 G C 1.071 175.994 174.900 0.039 0.000 0.982 66 G CA 0.653 45.783 45.100 0.051 0.000 0.641 66 G HN 0.729 nan 8.290 nan 0.000 0.527 67 V N 0.470 120.404 119.914 0.034 0.000 2.403 67 V HA 0.077 4.224 4.120 0.045 0.000 0.239 67 V C 2.694 178.801 176.094 0.021 0.000 1.041 67 V CA 2.139 64.454 62.300 0.025 0.000 1.051 67 V CB -0.610 31.227 31.823 0.023 0.000 0.704 67 V HN 0.345 nan 8.190 nan 0.000 0.472 68 R N 1.406 121.917 120.500 0.019 0.000 2.105 68 R HA -0.164 4.203 4.340 0.045 0.000 0.239 68 R C 2.569 178.878 176.300 0.014 0.000 1.135 68 R CA 1.815 57.921 56.100 0.010 0.000 0.967 68 R CB -0.549 29.754 30.300 0.005 0.000 0.861 68 R HN 0.713 nan 8.270 nan 0.000 0.442 69 S N 0.529 116.245 115.700 0.027 0.000 2.382 69 S HA -0.093 4.403 4.470 0.045 0.000 0.228 69 S C 2.237 176.858 174.600 0.035 0.000 1.027 69 S CA 0.916 59.138 58.200 0.036 0.000 0.991 69 S CB -0.215 63.016 63.200 0.052 0.000 0.823 69 S HN 0.373 nan 8.310 nan 0.000 0.469 70 A N 2.291 125.130 122.820 0.032 0.000 1.972 70 A HA -0.067 4.280 4.320 0.045 0.000 0.219 70 A C 2.265 179.864 177.584 0.024 0.000 1.169 70 A CA 1.504 53.558 52.037 0.029 0.000 0.635 70 A CB -0.527 18.489 19.000 0.026 0.000 0.810 70 A HN 0.576 nan 8.150 nan 0.000 0.446 71 K N -0.525 119.887 120.400 0.021 0.000 2.057 71 K HA -0.033 4.314 4.320 0.045 0.000 0.206 71 K C 1.886 178.510 176.600 0.039 0.000 1.050 71 K CA 1.300 57.601 56.287 0.023 0.000 0.935 71 K CB -0.327 32.178 32.500 0.008 0.000 0.715 71 K HN 0.317 nan 8.250 nan 0.000 0.439 72 V N 1.296 121.224 119.914 0.023 0.000 2.343 72 V HA -0.217 3.929 4.120 0.045 0.000 0.247 72 V C 2.330 178.447 176.094 0.038 0.000 1.051 72 V CA 1.391 63.709 62.300 0.030 0.000 1.036 72 V CB -0.341 31.483 31.823 0.002 0.000 0.654 72 V HN 0.065 nan 8.190 nan 0.000 0.451 73 V N 0.055 119.981 119.914 0.020 0.000 2.282 73 V HA -0.326 3.821 4.120 0.045 0.000 0.249 73 V C 2.445 178.533 176.094 -0.010 0.000 1.057 73 V CA 2.338 64.638 62.300 0.000 0.000 1.032 73 V CB -0.717 31.114 31.823 0.012 0.000 0.645 73 V HN 0.633 nan 8.190 nan 0.000 0.447 74 E N -1.004 119.203 120.200 0.011 0.000 2.085 74 E HA -0.282 4.095 4.350 0.045 0.000 0.194 74 E C 2.123 178.714 176.600 -0.014 0.000 0.994 74 E CA 1.876 58.277 56.400 0.001 0.000 0.801 74 E CB -0.317 29.395 29.700 0.019 0.000 0.743 74 E HN 0.773 nan 8.360 nan 0.000 0.453 75 Y N 1.437 121.686 120.300 -0.085 0.000 2.145 75 Y HA -0.208 4.367 4.550 0.042 0.000 0.286 75 Y C 1.966 177.777 175.900 -0.148 0.000 1.145 75 Y CA 1.425 59.462 58.100 -0.104 0.000 1.148 75 Y CB -0.149 38.248 38.460 -0.104 0.000 0.981 75 Y HN -0.063 nan 8.280 nan 0.000 0.507 76 L N -0.077 121.042 121.223 -0.174 0.000 2.056 76 L HA -0.179 4.188 4.340 0.045 0.000 0.207 76 L C 2.452 179.156 176.870 -0.277 0.000 1.078 76 L CA 1.541 56.188 54.840 -0.322 0.000 0.749 76 L CB -0.604 41.253 42.059 -0.336 0.000 0.901 76 L HN 0.252 nan 8.230 nan 0.000 0.433 77 E N 0.326 120.420 120.200 -0.177 0.000 2.070 77 E HA -0.285 4.092 4.350 0.045 0.000 0.197 77 E C 2.160 178.664 176.600 -0.160 0.000 1.004 77 E CA 1.437 57.758 56.400 -0.132 0.000 0.805 77 E CB -0.181 29.469 29.700 -0.084 0.000 0.744 77 E HN 0.510 nan 8.360 nan 0.000 0.451 78 A N 0.934 123.629 122.820 -0.208 0.000 2.172 78 A HA -0.100 4.247 4.320 0.045 0.000 0.216 78 A C 1.477 178.908 177.584 -0.256 0.000 1.154 78 A CA 0.843 52.753 52.037 -0.211 0.000 0.701 78 A CB -0.051 18.821 19.000 -0.213 0.000 0.789 78 A HN 0.144 nan 8.150 nan 0.000 0.465 79 N N -0.881 117.624 118.700 -0.325 0.000 2.214 79 N HA 0.178 4.945 4.740 0.045 0.000 0.214 79 N C 0.853 176.255 175.510 -0.180 0.000 1.132 79 N CA 0.773 53.651 53.050 -0.287 0.000 0.856 79 N CB 0.706 38.937 38.487 -0.426 0.000 1.020 79 N HN 0.534 nan 8.380 nan 0.000 0.509 80 G N 1.465 110.178 108.800 -0.145 0.000 2.160 80 G HA2 -0.262 3.725 3.960 0.045 0.000 0.244 80 G HA3 -0.262 3.725 3.960 0.045 0.000 0.244 80 G C -0.103 174.761 174.900 -0.061 0.000 1.022 80 G CA -0.061 44.987 45.100 -0.085 0.000 0.741 80 G HN 0.304 nan 8.290 nan 0.000 0.508 81 I N 0.476 120.989 120.570 -0.095 0.000 2.404 81 I HA 0.320 4.517 4.170 0.045 0.000 0.293 81 I C -0.337 175.770 176.117 -0.016 0.000 0.992 81 I CA -0.917 60.355 61.300 -0.047 0.000 1.149 81 I CB 1.700 39.591 38.000 -0.181 0.000 1.315 81 I HN 0.016 nan 8.210 nan 0.000 0.446 82 D N 6.052 126.494 120.400 0.069 0.000 2.336 82 D HA 0.535 5.201 4.640 0.045 0.000 0.249 82 D C -0.719 175.615 176.300 0.056 0.000 1.213 82 D CA 0.167 54.187 54.000 0.034 0.000 0.870 82 D CB 0.963 41.774 40.800 0.017 0.000 1.076 82 D HN 0.606 nan 8.370 nan 0.000 0.483 83 A N 3.049 125.865 122.820 -0.006 0.000 2.435 83 A HA 0.700 5.047 4.320 0.045 0.000 0.304 83 A C -1.270 176.282 177.584 -0.054 0.000 1.064 83 A CA -0.657 51.373 52.037 -0.011 0.000 0.727 83 A CB 1.796 20.790 19.000 -0.010 0.000 1.284 83 A HN 0.321 nan 8.150 nan 0.000 0.415 84 V N 1.838 121.704 119.914 -0.080 0.000 2.638 84 V HA 0.345 4.492 4.120 0.045 0.000 0.306 84 V C -0.341 175.802 176.094 0.083 0.000 1.052 84 V CA -0.886 61.403 62.300 -0.018 0.000 0.885 84 V CB 1.998 33.779 31.823 -0.070 0.000 0.999 84 V HN 0.940 nan 8.190 nan 0.000 0.424 85 N N 2.679 121.433 118.700 0.091 0.000 2.497 85 N HA 0.266 5.032 4.740 0.045 0.000 0.271 85 N C -0.556 175.041 175.510 0.146 0.000 1.142 85 N CA -0.085 53.027 53.050 0.103 0.000 0.965 85 N CB 1.424 39.954 38.487 0.071 0.000 1.077 85 N HN 0.436 nan 8.380 nan 0.000 0.462 86 V N 3.741 123.749 119.914 0.156 0.000 2.356 86 V HA 0.084 4.231 4.120 0.045 0.000 0.258 86 V C 0.355 176.522 176.094 0.122 0.000 1.065 86 V CA -0.458 61.940 62.300 0.163 0.000 0.935 86 V CB -0.265 31.665 31.823 0.178 0.000 1.061 86 V HN 0.647 nan 8.190 nan 0.000 0.484 87 E N 3.752 124.016 120.200 0.106 0.000 2.480 87 E HA 0.325 4.701 4.350 0.045 0.000 0.258 87 E C 1.340 177.983 176.600 0.072 0.000 0.984 87 E CA 0.788 57.231 56.400 0.072 0.000 0.930 87 E CB 0.472 30.205 29.700 0.055 0.000 0.936 87 E HN 0.972 nan 8.360 nan 0.000 0.466 88 G N 2.778 111.605 108.800 0.046 0.000 2.199 88 G HA2 -0.292 3.695 3.960 0.045 0.000 0.254 88 G HA3 -0.292 3.695 3.960 0.045 0.000 0.254 88 G C 0.737 175.692 174.900 0.092 0.000 0.982 88 G CA 0.087 45.203 45.100 0.026 0.000 0.632 88 G HN 1.183 nan 8.290 nan 0.000 0.529 92 A N 1.911 124.912 122.820 0.301 0.000 1.897 92 A HA -0.132 4.215 4.320 0.045 0.000 0.215 92 A C 2.049 179.759 177.584 0.210 0.000 1.181 92 A CA 1.200 53.357 52.037 0.201 0.000 0.620 92 A CB -1.186 17.884 19.000 0.118 0.000 0.821 92 A HN 0.721 nan 8.150 nan 0.000 0.443 93 W N 0.705 122.047 121.300 0.070 0.000 2.342 93 W HA 0.129 4.800 4.660 0.018 0.000 0.297 93 W C 0.913 177.455 176.519 0.038 0.000 1.213 93 W CA 2.580 59.952 57.345 0.046 0.000 1.251 93 W CB -0.538 28.950 29.460 0.046 0.000 1.136 93 W HN 0.603 nan 8.180 nan 0.000 0.526 94 G N 0.698 109.675 108.800 0.295 0.000 2.710 94 G HA2 -0.282 3.705 3.960 0.045 0.000 0.668 94 G HA3 -0.282 3.705 3.960 0.045 0.000 0.668 94 G C -0.307 174.726 174.900 0.223 0.000 1.320 94 G CA 0.017 45.221 45.100 0.173 0.000 0.860 94 G HN 0.230 nan 8.290 nan 0.000 0.538 95 D N -0.499 119.975 120.400 0.124 0.000 2.424 95 D HA 0.299 4.966 4.640 0.045 0.000 0.220 95 D C 0.300 176.651 176.300 0.085 0.000 1.150 95 D CA 0.007 54.069 54.000 0.104 0.000 0.831 95 D CB 0.422 41.254 40.800 0.053 0.000 0.981 95 D HN 0.410 nan 8.370 nan 0.000 0.500 96 E N 0.215 120.471 120.200 0.093 0.000 2.231 96 E HA 0.493 4.869 4.350 0.045 0.000 0.277 96 E C 1.217 177.874 176.600 0.095 0.000 0.999 96 E CA -0.326 56.108 56.400 0.058 0.000 0.827 96 E CB 1.440 31.150 29.700 0.018 0.000 1.101 96 E HN 0.217 nan 8.360 nan 0.000 0.393 97 G N 2.089 110.924 108.800 0.060 0.000 2.153 97 G HA2 -0.263 3.724 3.960 0.045 0.000 0.252 97 G HA3 -0.263 3.724 3.960 0.045 0.000 0.252 97 G C 0.133 175.077 174.900 0.073 0.000 0.994 97 G CA 0.282 45.423 45.100 0.068 0.000 0.698 97 G HN 0.329 nan 8.290 nan 0.000 0.521 98 L N -0.240 121.002 121.223 0.032 0.000 2.399 98 L HA 0.629 4.996 4.340 0.045 0.000 0.265 98 L C 0.723 177.488 176.870 -0.175 0.000 1.089 98 L CA -0.754 54.053 54.840 -0.055 0.000 0.802 98 L CB 1.326 43.357 42.059 -0.048 0.000 1.180 98 L HN 0.343 nan 8.230 nan 0.000 0.454 99 E N 2.171 122.134 120.200 -0.395 0.000 2.204 99 E HA 0.566 4.943 4.350 0.045 0.000 0.276 99 E C -1.234 174.971 176.600 -0.658 0.000 0.974 99 E CA -0.718 55.375 56.400 -0.511 0.000 0.815 99 E CB 1.823 31.171 29.700 -0.587 0.000 1.119 99 E HN 0.503 nan 8.360 nan 0.000 0.393 100 I N 0.100 120.485 120.570 -0.309 0.000 2.689 100 I HA 0.588 4.785 4.170 0.045 0.000 0.299 100 I C -1.044 175.063 176.117 -0.016 0.000 1.059 100 I CA -1.192 60.031 61.300 -0.129 0.000 1.055 100 I CB 1.916 39.892 38.000 -0.040 0.000 1.243 100 I HN 0.188 nan 8.210 nan 0.000 0.425 101 K N 2.638 123.102 120.400 0.106 0.000 2.172 101 K HA 0.369 4.716 4.320 0.045 0.000 0.276 101 K C 0.609 177.240 176.600 0.051 0.000 1.013 101 K CA -0.146 56.194 56.287 0.088 0.000 0.913 101 K CB 1.660 34.237 32.500 0.128 0.000 1.055 101 K HN 0.687 nan 8.250 nan 0.000 0.461 102 S N 3.169 118.887 115.700 0.031 0.000 2.528 102 S HA 0.305 4.802 4.470 0.045 0.000 0.219 102 S C 0.493 175.105 174.600 0.022 0.000 0.985 102 S CA 0.163 58.376 58.200 0.022 0.000 0.914 102 S CB 0.003 63.211 63.200 0.013 0.000 0.776 102 S HN 0.522 nan 8.310 nan 0.000 0.526 103 I N 0.000 120.586 120.570 0.026 0.000 2.984 103 I HA 0.000 4.197 4.170 0.045 0.000 0.288 103 I CA 0.000 61.313 61.300 0.021 0.000 1.566 103 I CB 0.000 38.009 38.000 0.015 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494