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 1a32_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTQERKREII EQFKVHENDT GSPEVQIAIL TEQINNLNEH LRVHKKDHHS DATA SEQUENCE RRGLLKMVGK RRRLLAYLRN KDVARYREIV EKLGL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.008 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 3 T N 0.083 114.643 114.554 0.010 0.000 2.868 3 T HA 0.311 4.668 4.350 0.012 0.000 0.292 3 T C 1.045 175.751 174.700 0.011 0.000 1.028 3 T CA -0.263 61.843 62.100 0.009 0.000 1.059 3 T CB 1.302 70.175 68.868 0.009 0.000 0.991 3 T HN 0.646 nan 8.240 nan 0.000 0.531 4 Q N 0.081 119.886 119.800 0.009 0.000 2.096 4 Q HA -0.165 4.182 4.340 0.012 0.000 0.204 4 Q C 2.300 178.307 176.000 0.012 0.000 0.982 4 Q CA 1.514 57.322 55.803 0.010 0.000 0.850 4 Q CB -0.151 28.592 28.738 0.007 0.000 0.901 4 Q HN 0.829 nan 8.270 nan 0.000 0.422 5 E N 1.431 121.637 120.200 0.011 0.000 2.033 5 E HA -0.265 4.092 4.350 0.012 0.000 0.199 5 E C 2.005 178.615 176.600 0.016 0.000 1.011 5 E CA 1.542 57.949 56.400 0.011 0.000 0.815 5 E CB -0.041 29.664 29.700 0.009 0.000 0.755 5 E HN 0.059 nan 8.360 nan 0.000 0.451 6 R N 1.253 121.764 120.500 0.019 0.000 2.120 6 R HA -0.072 4.276 4.340 0.012 0.000 0.234 6 R C 2.402 178.723 176.300 0.035 0.000 1.123 6 R CA 1.946 58.063 56.100 0.027 0.000 0.975 6 R CB -0.386 29.930 30.300 0.026 0.000 0.866 6 R HN 0.129 nan 8.270 nan 0.000 0.446 7 K N -0.170 120.247 120.400 0.028 0.000 2.057 7 K HA -0.077 4.250 4.320 0.012 0.000 0.206 7 K C 1.905 178.526 176.600 0.035 0.000 1.050 7 K CA 1.235 57.540 56.287 0.030 0.000 0.935 7 K CB 0.030 32.542 32.500 0.020 0.000 0.715 7 K HN 0.130 nan 8.250 nan 0.000 0.439 8 R N 0.234 120.750 120.500 0.026 0.000 2.119 8 R HA -0.092 4.255 4.340 0.012 0.000 0.222 8 R C 2.255 178.570 176.300 0.025 0.000 1.088 8 R CA 1.219 57.333 56.100 0.023 0.000 0.984 8 R CB -0.031 30.278 30.300 0.014 0.000 0.884 8 R HN 0.396 nan 8.270 nan 0.000 0.447 9 E N 1.397 121.612 120.200 0.026 0.000 2.047 9 E HA -0.154 4.203 4.350 0.012 0.000 0.191 9 E C 1.908 178.531 176.600 0.037 0.000 0.987 9 E CA 0.941 57.352 56.400 0.018 0.000 0.799 9 E CB -0.012 29.698 29.700 0.015 0.000 0.752 9 E HN 0.227 nan 8.360 nan 0.000 0.449 10 I N 1.142 121.763 120.570 0.085 0.000 2.208 10 I HA -0.298 3.880 4.170 0.012 0.000 0.245 10 I C 2.415 178.646 176.117 0.191 0.000 1.097 10 I CA 0.965 62.379 61.300 0.191 0.000 1.363 10 I CB -0.264 37.847 38.000 0.186 0.000 1.051 10 I HN 0.262 nan 8.210 nan 0.000 0.413 11 I N 1.039 121.672 120.570 0.105 0.000 2.091 11 I HA -0.344 3.833 4.170 0.012 0.000 0.239 11 I C 2.698 178.854 176.117 0.064 0.000 1.061 11 I CA 2.190 63.539 61.300 0.082 0.000 1.317 11 I CB -0.605 37.422 38.000 0.046 0.000 1.031 11 I HN 0.381 nan 8.210 nan 0.000 0.401 12 E N 0.880 121.096 120.200 0.027 0.000 2.072 12 E HA -0.300 4.057 4.350 0.012 0.000 0.191 12 E C 2.154 178.727 176.600 -0.045 0.000 0.985 12 E CA 0.937 57.336 56.400 -0.002 0.000 0.801 12 E CB -0.545 29.148 29.700 -0.011 0.000 0.750 12 E HN 0.513 nan 8.360 nan 0.000 0.452 13 Q N -0.177 119.565 119.800 -0.096 0.000 2.152 13 Q HA -0.160 4.188 4.340 0.012 0.000 0.206 13 Q C 0.833 176.546 176.000 -0.477 0.000 0.985 13 Q CA 1.626 57.250 55.803 -0.298 0.000 0.863 13 Q CB -0.033 28.490 28.738 -0.359 0.000 0.904 13 Q HN 0.348 nan 8.270 nan 0.000 0.422 14 F N 0.257 120.203 119.950 -0.007 0.000 2.639 14 F HA 0.181 4.715 4.527 0.012 0.000 0.302 14 F C -0.142 175.645 175.800 -0.023 0.000 1.097 14 F CA -0.331 57.662 58.000 -0.012 0.000 1.294 14 F CB 0.507 39.500 39.000 -0.013 0.000 1.027 14 F HN -0.126 nan 8.300 nan 0.000 0.550 15 K N 0.957 121.408 120.400 0.084 0.000 2.285 15 K HA 0.416 4.743 4.320 0.012 0.000 0.286 15 K C -0.332 176.269 176.600 0.002 0.000 1.072 15 K CA -0.492 55.815 56.287 0.033 0.000 0.913 15 K CB 2.013 34.523 32.500 0.017 0.000 1.067 15 K HN -0.018 nan 8.250 nan 0.000 0.479 16 V N 5.573 125.463 119.914 -0.041 0.000 2.508 16 V HA 0.235 4.363 4.120 0.012 0.000 0.281 16 V C -0.710 175.327 176.094 -0.095 0.000 1.041 16 V CA 0.768 63.037 62.300 -0.052 0.000 1.016 16 V CB -0.733 31.054 31.823 -0.060 0.000 0.984 16 V HN 1.069 nan 8.190 nan 0.000 0.478 17 H N 2.151 121.228 119.070 0.011 0.000 2.848 17 H HA 0.051 4.614 4.556 0.013 0.000 0.242 17 H C -0.572 174.755 175.328 -0.001 0.000 1.377 17 H CA -0.429 55.622 56.048 0.006 0.000 1.060 17 H CB 0.357 30.123 29.762 0.007 0.000 1.712 17 H HN 0.712 nan 8.280 nan 0.000 0.424 18 E N 1.461 121.720 120.200 0.099 0.000 4.520 18 E HA -0.065 4.293 4.350 0.012 0.000 0.569 18 E C 0.539 177.154 176.600 0.025 0.000 1.225 18 E CA 0.843 57.254 56.400 0.018 0.000 3.810 18 E CB -0.233 29.441 29.700 -0.044 0.000 1.842 18 E HN 0.770 nan 8.360 nan 0.000 0.397 19 N N -0.750 117.953 118.700 0.004 0.000 2.925 19 N HA -0.219 4.529 4.740 0.012 0.000 0.244 19 N C 0.191 175.699 175.510 -0.002 0.000 1.000 19 N CA 1.538 54.590 53.050 0.002 0.000 0.895 19 N CB -1.554 36.940 38.487 0.011 0.000 1.119 19 N HN 0.550 nan 8.380 nan 0.000 0.569 20 D N -0.463 119.936 120.400 -0.002 0.000 2.096 20 D HA -0.041 4.606 4.640 0.012 0.000 0.207 20 D C 1.038 177.333 176.300 -0.008 0.000 0.976 20 D CA 3.288 57.286 54.000 -0.005 0.000 0.875 20 D CB -0.510 40.289 40.800 -0.002 0.000 1.009 20 D HN 0.506 nan 8.370 nan 0.000 0.449 21 T N -3.200 111.350 114.554 -0.007 0.000 3.608 21 T HA -0.206 4.151 4.350 0.012 0.000 0.368 21 T C 1.029 175.723 174.700 -0.010 0.000 0.763 21 T CA 1.030 63.125 62.100 -0.008 0.000 1.845 21 T CB -2.459 66.403 68.868 -0.011 0.000 1.816 21 T HN 0.365 nan 8.240 nan 0.000 0.704 22 G N -0.533 108.262 108.800 -0.007 0.000 3.141 22 G HA2 0.378 4.346 3.960 0.012 0.000 0.218 22 G HA3 0.378 4.346 3.960 0.012 0.000 0.218 22 G C 0.226 175.126 174.900 -0.000 0.000 1.170 22 G CA 0.255 45.349 45.100 -0.010 0.000 0.769 22 G HN 0.896 nan 8.290 nan 0.000 0.546 23 S N 0.014 115.719 115.700 0.008 0.000 2.489 23 S HA 0.495 4.972 4.470 0.012 0.000 0.291 23 S C -1.319 173.302 174.600 0.034 0.000 1.151 23 S CA -1.418 56.798 58.200 0.026 0.000 1.082 23 S CB 2.121 65.336 63.200 0.025 0.000 1.019 23 S HN -0.095 nan 8.310 nan 0.000 0.492 24 P HA -0.065 nan 4.420 nan 0.000 0.215 24 P C 0.842 178.188 177.300 0.077 0.000 1.153 24 P CA 1.149 64.307 63.100 0.096 0.000 0.853 24 P CB 0.157 31.972 31.700 0.191 0.000 0.788 25 E N -0.817 119.423 120.200 0.066 0.000 2.077 25 E HA -0.117 4.240 4.350 0.012 0.000 0.193 25 E C 2.003 178.620 176.600 0.029 0.000 0.989 25 E CA 0.979 57.407 56.400 0.047 0.000 0.800 25 E CB -1.183 28.539 29.700 0.036 0.000 0.746 25 E HN 0.002 nan 8.360 nan 0.000 0.452 26 V N 0.974 120.902 119.914 0.022 0.000 2.427 26 V HA -0.264 3.863 4.120 0.012 0.000 0.248 26 V C 2.168 178.267 176.094 0.008 0.000 1.051 26 V CA 1.755 64.062 62.300 0.011 0.000 1.048 26 V CB -0.481 31.346 31.823 0.006 0.000 0.666 26 V HN 0.282 nan 8.190 nan 0.000 0.456 27 Q N -0.481 119.326 119.800 0.011 0.000 2.079 27 Q HA -0.124 4.223 4.340 0.012 0.000 0.200 27 Q C 2.302 178.309 176.000 0.012 0.000 0.974 27 Q CA 1.639 57.445 55.803 0.005 0.000 0.840 27 Q CB -0.190 28.546 28.738 -0.002 0.000 0.898 27 Q HN 0.573 nan 8.270 nan 0.000 0.430 28 I N 0.544 121.130 120.570 0.026 0.000 2.315 28 I HA -0.248 3.929 4.170 0.012 0.000 0.248 28 I C 2.378 178.505 176.117 0.017 0.000 1.117 28 I CA 0.900 62.219 61.300 0.031 0.000 1.404 28 I CB -0.341 37.690 38.000 0.051 0.000 1.071 28 I HN 0.143 nan 8.210 nan 0.000 0.419 29 A N 1.044 123.871 122.820 0.012 0.000 1.897 29 A HA -0.103 4.224 4.320 0.012 0.000 0.215 29 A C 2.291 179.875 177.584 0.000 0.000 1.181 29 A CA 1.145 53.185 52.037 0.004 0.000 0.620 29 A CB -0.651 18.351 19.000 0.002 0.000 0.821 29 A HN 0.331 nan 8.150 nan 0.000 0.443 30 I N -0.422 120.148 120.570 -0.001 0.000 2.226 30 I HA -0.262 3.915 4.170 0.012 0.000 0.245 30 I C 2.436 178.549 176.117 -0.006 0.000 1.100 30 I CA 1.139 62.435 61.300 -0.006 0.000 1.374 30 I CB -0.361 37.633 38.000 -0.009 0.000 1.057 30 I HN 0.297 nan 8.210 nan 0.000 0.413 31 L N 0.063 121.285 121.223 -0.002 0.000 2.017 31 L HA -0.212 4.135 4.340 0.012 0.000 0.208 31 L C 2.677 179.547 176.870 0.000 0.000 1.073 31 L CA 1.636 56.476 54.840 -0.001 0.000 0.745 31 L CB -0.729 41.333 42.059 0.004 0.000 0.894 31 L HN 0.244 nan 8.230 nan 0.000 0.432 32 T N -1.032 113.524 114.554 0.003 0.000 2.684 32 T HA -0.277 4.081 4.350 0.012 0.000 0.267 32 T C 1.731 176.430 174.700 -0.001 0.000 1.036 32 T CA 1.803 63.905 62.100 0.002 0.000 1.148 32 T CB -0.165 68.704 68.868 0.002 0.000 0.863 32 T HN 0.292 nan 8.240 nan 0.000 0.436 33 E N 1.076 121.275 120.200 -0.003 0.000 2.110 33 E HA -0.162 4.195 4.350 0.012 0.000 0.193 33 E C 2.230 178.826 176.600 -0.007 0.000 0.988 33 E CA 1.389 57.786 56.400 -0.005 0.000 0.804 33 E CB -0.130 29.566 29.700 -0.007 0.000 0.745 33 E HN 0.571 nan 8.360 nan 0.000 0.458 34 Q N -0.397 119.398 119.800 -0.010 0.000 2.137 34 Q HA -0.017 4.331 4.340 0.012 0.000 0.198 34 Q C 2.310 178.303 176.000 -0.012 0.000 0.960 34 Q CA 1.257 57.051 55.803 -0.015 0.000 0.847 34 Q CB -0.001 28.726 28.738 -0.018 0.000 0.915 34 Q HN 0.385 nan 8.270 nan 0.000 0.448 35 I N 1.055 121.621 120.570 -0.006 0.000 2.315 35 I HA -0.260 3.917 4.170 0.012 0.000 0.248 35 I C 1.694 177.813 176.117 0.004 0.000 1.117 35 I CA 1.104 62.403 61.300 -0.001 0.000 1.404 35 I CB -0.265 37.737 38.000 0.003 0.000 1.071 35 I HN 0.260 nan 8.210 nan 0.000 0.419 36 N N 0.599 119.301 118.700 0.004 0.000 2.171 36 N HA -0.130 4.617 4.740 0.012 0.000 0.184 36 N C 1.556 177.075 175.510 0.014 0.000 1.021 36 N CA 0.803 53.858 53.050 0.008 0.000 0.854 36 N CB -0.053 38.437 38.487 0.005 0.000 0.994 36 N HN 0.314 nan 8.380 nan 0.000 0.426 37 N N 1.337 120.042 118.700 0.009 0.000 2.106 37 N HA -0.101 4.647 4.740 0.012 0.000 0.188 37 N C 1.725 177.253 175.510 0.030 0.000 1.029 37 N CA 0.594 53.653 53.050 0.015 0.000 0.848 37 N CB -0.486 37.999 38.487 -0.003 0.000 1.007 37 N HN 0.148 nan 8.380 nan 0.000 0.423 38 L N 1.498 122.726 121.223 0.007 0.000 2.131 38 L HA -0.037 4.310 4.340 0.012 0.000 0.210 38 L C 1.392 178.300 176.870 0.063 0.000 1.092 38 L CA 1.570 56.415 54.840 0.009 0.000 0.759 38 L CB -0.816 41.226 42.059 -0.028 0.000 0.903 38 L HN 0.153 nan 8.230 nan 0.000 0.435 39 N N -0.877 117.849 118.700 0.043 0.000 2.270 39 N HA -0.180 4.568 4.740 0.012 0.000 0.181 39 N C 1.630 177.170 175.510 0.050 0.000 1.016 39 N CA 0.977 54.052 53.050 0.041 0.000 0.870 39 N CB 0.021 38.522 38.487 0.023 0.000 0.979 39 N HN 0.599 nan 8.380 nan 0.000 0.431 40 E N 0.196 120.430 120.200 0.057 0.000 2.208 40 E HA -0.235 4.122 4.350 0.012 0.000 0.193 40 E C 1.712 178.362 176.600 0.082 0.000 0.988 40 E CA 0.847 57.280 56.400 0.055 0.000 0.828 40 E CB -0.243 29.485 29.700 0.047 0.000 0.763 40 E HN 0.535 nan 8.360 nan 0.000 0.478 41 H N 0.867 119.941 119.070 0.008 0.000 2.333 41 H HA -0.025 4.538 4.556 0.012 0.000 0.302 41 H C 1.828 177.189 175.328 0.055 0.000 1.075 41 H CA 0.993 57.043 56.048 0.004 0.000 1.348 41 H CB 0.262 29.976 29.762 -0.079 0.000 1.393 41 H HN 0.197 nan 8.280 nan 0.000 0.509 42 L N 1.365 122.636 121.223 0.080 0.000 2.275 42 L HA -0.059 4.288 4.340 0.012 0.000 0.215 42 L C 2.731 179.599 176.870 -0.002 0.000 1.119 42 L CA 1.007 55.866 54.840 0.033 0.000 0.790 42 L CB -1.129 40.962 42.059 0.053 0.000 0.919 42 L HN 0.205 nan 8.230 nan 0.000 0.443 43 R N -0.013 120.489 120.500 0.004 0.000 2.096 43 R HA -0.116 4.232 4.340 0.012 0.000 0.235 43 R C 1.884 178.165 176.300 -0.031 0.000 1.127 43 R CA 1.677 57.773 56.100 -0.007 0.000 0.968 43 R CB -0.023 30.279 30.300 0.004 0.000 0.861 43 R HN 0.327 nan 8.270 nan 0.000 0.440 44 V N -3.085 116.810 119.914 -0.032 0.000 3.621 44 V HA 0.263 4.390 4.120 0.012 0.000 0.285 44 V C -0.315 175.613 176.094 -0.276 0.000 1.346 44 V CA 0.134 62.371 62.300 -0.104 0.000 1.104 44 V CB -0.006 31.770 31.823 -0.077 0.000 0.913 44 V HN 0.174 nan 8.190 nan 0.000 0.432 45 H N 0.184 119.121 119.070 -0.222 0.000 2.471 45 H HA 0.471 5.029 4.556 0.005 0.000 0.234 45 H C 1.049 176.292 175.328 -0.141 0.000 1.388 45 H CA -0.475 55.447 56.048 -0.210 0.000 1.198 45 H CB 0.722 30.264 29.762 -0.366 0.000 1.714 45 H HN 0.275 nan 8.280 nan 0.000 0.536 46 K N 0.513 120.876 120.400 -0.062 0.000 2.218 46 K HA -0.195 4.132 4.320 0.012 0.000 0.205 46 K C 1.447 177.995 176.600 -0.086 0.000 1.046 46 K CA 1.380 57.630 56.287 -0.062 0.000 0.933 46 K CB 0.160 32.622 32.500 -0.064 0.000 0.728 46 K HN 0.245 nan 8.250 nan 0.000 0.454 47 K N 0.954 121.306 120.400 -0.078 0.000 2.432 47 K HA -0.020 4.307 4.320 0.012 0.000 0.196 47 K C 0.540 177.054 176.600 -0.144 0.000 1.038 47 K CA 0.549 56.771 56.287 -0.108 0.000 0.986 47 K CB -0.355 32.113 32.500 -0.053 0.000 0.782 47 K HN 0.073 nan 8.250 nan 0.000 0.485 48 D N 0.406 120.762 120.400 -0.073 0.000 2.443 48 D HA -0.128 4.519 4.640 0.012 0.000 0.234 48 D C 0.029 176.238 176.300 -0.153 0.000 1.172 48 D CA 0.639 54.595 54.000 -0.073 0.000 0.878 48 D CB 0.496 41.236 40.800 -0.101 0.000 1.204 48 D HN 0.256 nan 8.370 nan 0.000 0.453 49 H N 0.451 119.516 119.070 -0.008 0.000 3.412 49 H HA -0.031 4.534 4.556 0.015 0.000 0.233 49 H C 1.576 176.919 175.328 0.024 0.000 0.953 49 H CA 0.211 56.279 56.048 0.033 0.000 1.049 49 H CB 0.198 30.018 29.762 0.097 0.000 1.406 49 H HN 0.597 nan 8.280 nan 0.000 0.557 50 H N -0.526 118.640 119.070 0.159 0.000 2.395 50 H HA 0.140 4.699 4.556 0.005 0.000 0.299 50 H C 1.316 176.676 175.328 0.054 0.000 1.070 50 H CA 1.287 57.384 56.048 0.082 0.000 1.356 50 H CB -0.339 29.458 29.762 0.057 0.000 1.401 50 H HN -0.031 nan 8.280 nan 0.000 0.524 51 S N 1.020 116.542 115.700 -0.296 0.000 2.561 51 S HA 0.021 4.499 4.470 0.012 0.000 0.225 51 S C 2.040 176.603 174.600 -0.062 0.000 0.977 51 S CA -0.002 58.102 58.200 -0.159 0.000 0.926 51 S CB 0.127 63.193 63.200 -0.223 0.000 0.769 51 S HN 0.326 nan 8.310 nan 0.000 0.533 52 R N 1.999 122.483 120.500 -0.027 0.000 2.066 52 R HA 0.053 4.400 4.340 0.012 0.000 0.232 52 R C 2.194 178.502 176.300 0.014 0.000 1.131 52 R CA 1.193 57.301 56.100 0.012 0.000 0.955 52 R CB -0.663 29.671 30.300 0.057 0.000 0.851 52 R HN 0.320 nan 8.270 nan 0.000 0.432 53 R N 0.006 120.519 120.500 0.020 0.000 2.081 53 R HA -0.045 4.302 4.340 0.012 0.000 0.235 53 R C 2.436 178.741 176.300 0.009 0.000 1.131 53 R CA 1.524 57.634 56.100 0.016 0.000 0.960 53 R CB -1.195 29.117 30.300 0.020 0.000 0.856 53 R HN 0.423 nan 8.270 nan 0.000 0.436 54 G N 1.298 110.101 108.800 0.005 0.000 2.440 54 G HA2 -0.235 3.732 3.960 0.012 0.000 0.218 54 G HA3 -0.235 3.732 3.960 0.012 0.000 0.218 54 G C 1.306 176.202 174.900 -0.007 0.000 1.154 54 G CA 0.468 45.566 45.100 -0.003 0.000 0.767 54 G HN 0.194 nan 8.290 nan 0.000 0.552 55 L N 0.408 121.626 121.223 -0.008 0.000 2.046 55 L HA 0.070 4.417 4.340 0.012 0.000 0.208 55 L C 2.709 179.580 176.870 0.002 0.000 1.077 55 L CA 1.446 56.283 54.840 -0.005 0.000 0.747 55 L CB -0.665 41.392 42.059 -0.003 0.000 0.896 55 L HN 0.241 nan 8.230 nan 0.000 0.432 56 L N -0.123 121.103 121.223 0.005 0.000 2.083 56 L HA -0.240 4.107 4.340 0.012 0.000 0.209 56 L C 2.690 179.564 176.870 0.006 0.000 1.083 56 L CA 1.267 56.111 54.840 0.007 0.000 0.752 56 L CB -0.466 41.599 42.059 0.009 0.000 0.899 56 L HN 0.260 nan 8.230 nan 0.000 0.433 57 K N -0.267 120.135 120.400 0.003 0.000 2.057 57 K HA -0.131 4.197 4.320 0.012 0.000 0.207 57 K C 2.178 178.779 176.600 0.001 0.000 1.049 57 K CA 1.346 57.634 56.287 0.002 0.000 0.931 57 K CB -0.104 32.396 32.500 -0.000 0.000 0.714 57 K HN 0.252 nan 8.250 nan 0.000 0.440 58 M N 0.348 119.948 119.600 -0.000 0.000 2.175 58 M HA -0.153 4.334 4.480 0.012 0.000 0.264 58 M C 2.176 178.480 176.300 0.006 0.000 1.063 58 M CA 1.228 56.528 55.300 -0.000 0.000 1.119 58 M CB -0.147 32.451 32.600 -0.004 0.000 1.377 58 M HN -0.044 nan 8.290 nan 0.000 0.415 59 V N 0.147 120.065 119.914 0.008 0.000 2.343 59 V HA -0.185 3.943 4.120 0.012 0.000 0.247 59 V C 2.556 178.659 176.094 0.016 0.000 1.051 59 V CA 2.180 64.487 62.300 0.013 0.000 1.036 59 V CB -1.516 30.315 31.823 0.013 0.000 0.654 59 V HN 0.616 nan 8.190 nan 0.000 0.451 60 G N -0.455 108.352 108.800 0.012 0.000 2.402 60 G HA2 -0.288 3.679 3.960 0.012 0.000 0.216 60 G HA3 -0.288 3.679 3.960 0.012 0.000 0.216 60 G C 1.621 176.529 174.900 0.013 0.000 1.162 60 G CA 0.951 46.059 45.100 0.013 0.000 0.777 60 G HN 0.505 nan 8.290 nan 0.000 0.539 61 K N 0.350 120.755 120.400 0.009 0.000 2.147 61 K HA -0.033 4.294 4.320 0.012 0.000 0.205 61 K C 2.438 179.047 176.600 0.015 0.000 1.049 61 K CA 0.998 57.288 56.287 0.006 0.000 0.936 61 K CB -0.138 32.361 32.500 -0.002 0.000 0.722 61 K HN 0.267 nan 8.250 nan 0.000 0.446 62 R N 0.332 120.845 120.500 0.021 0.000 2.119 62 R HA -0.004 4.343 4.340 0.012 0.000 0.222 62 R C 2.124 178.455 176.300 0.052 0.000 1.088 62 R CA 0.865 56.985 56.100 0.034 0.000 0.984 62 R CB 0.097 30.415 30.300 0.030 0.000 0.884 62 R HN 0.147 nan 8.270 nan 0.000 0.447 63 R N -0.303 120.224 120.500 0.045 0.000 2.081 63 R HA -0.109 4.239 4.340 0.012 0.000 0.235 63 R C 2.395 178.728 176.300 0.055 0.000 1.131 63 R CA 1.538 57.669 56.100 0.053 0.000 0.960 63 R CB -0.230 30.093 30.300 0.038 0.000 0.856 63 R HN 0.132 nan 8.270 nan 0.000 0.436 64 R N 0.800 121.326 120.500 0.043 0.000 2.073 64 R HA -0.071 4.277 4.340 0.012 0.000 0.234 64 R C 2.255 178.600 176.300 0.074 0.000 1.134 64 R CA 1.283 57.409 56.100 0.044 0.000 0.952 64 R CB -0.243 30.070 30.300 0.021 0.000 0.850 64 R HN 0.155 nan 8.270 nan 0.000 0.433 65 L N 0.350 121.614 121.223 0.068 0.000 2.046 65 L HA -0.205 4.142 4.340 0.012 0.000 0.208 65 L C 2.345 179.321 176.870 0.177 0.000 1.077 65 L CA 1.154 56.054 54.840 0.101 0.000 0.747 65 L CB -0.362 41.733 42.059 0.060 0.000 0.896 65 L HN 0.291 nan 8.230 nan 0.000 0.432 66 L N -0.543 120.770 121.223 0.150 0.000 2.046 66 L HA -0.189 4.158 4.340 0.012 0.000 0.208 66 L C 2.835 179.757 176.870 0.085 0.000 1.077 66 L CA 1.159 56.124 54.840 0.208 0.000 0.747 66 L CB -0.631 41.570 42.059 0.236 0.000 0.896 66 L HN 0.236 nan 8.230 nan 0.000 0.432 67 A N -0.897 121.946 122.820 0.039 0.000 1.969 67 A HA -0.275 4.053 4.320 0.012 0.000 0.218 67 A C 2.157 179.711 177.584 -0.050 0.000 1.169 67 A CA 1.428 53.432 52.037 -0.055 0.000 0.635 67 A CB -0.779 18.216 19.000 -0.007 0.000 0.810 67 A HN 0.499 nan 8.150 nan 0.000 0.445 68 Y N 0.049 120.313 120.300 -0.060 0.000 2.133 68 Y HA -0.129 4.429 4.550 0.012 0.000 0.287 68 Y C 1.995 177.863 175.900 -0.054 0.000 1.134 68 Y CA 1.794 59.866 58.100 -0.047 0.000 1.133 68 Y CB -0.311 38.139 38.460 -0.017 0.000 0.987 68 Y HN 0.199 nan 8.280 nan 0.000 0.502 69 L N 0.462 121.660 121.223 -0.041 0.000 2.083 69 L HA -0.230 4.117 4.340 0.012 0.000 0.209 69 L C 2.794 179.557 176.870 -0.178 0.000 1.083 69 L CA 1.782 56.576 54.840 -0.076 0.000 0.752 69 L CB -0.520 41.646 42.059 0.179 0.000 0.899 69 L HN 0.314 nan 8.230 nan 0.000 0.433 70 R N 0.026 120.284 120.500 -0.405 0.000 2.091 70 R HA -0.216 4.131 4.340 0.012 0.000 0.238 70 R C 1.948 178.025 176.300 -0.371 0.000 1.136 70 R CA 1.913 57.560 56.100 -0.755 0.000 0.959 70 R CB -0.272 29.282 30.300 -1.244 0.000 0.856 70 R HN 0.477 nan 8.270 nan 0.000 0.437 71 N N 0.387 118.897 118.700 -0.317 0.000 2.216 71 N HA -0.148 4.599 4.740 0.012 0.000 0.183 71 N C 1.703 177.075 175.510 -0.230 0.000 1.017 71 N CA 0.935 53.844 53.050 -0.236 0.000 0.861 71 N CB 0.070 38.435 38.487 -0.203 0.000 0.986 71 N HN 0.277 nan 8.380 nan 0.000 0.428 72 K N 0.037 120.240 120.400 -0.328 0.000 2.062 72 K HA -0.070 4.258 4.320 0.012 0.000 0.205 72 K C -0.135 176.370 176.600 -0.159 0.000 1.051 72 K CA 1.043 57.154 56.287 -0.294 0.000 0.941 72 K CB 0.348 32.560 32.500 -0.480 0.000 0.719 72 K HN -0.029 nan 8.250 nan 0.000 0.440 73 D N 0.001 120.329 120.400 -0.121 0.000 2.452 73 D HA -0.033 4.614 4.640 0.012 0.000 0.226 73 D C 0.138 176.447 176.300 0.016 0.000 1.366 73 D CA -0.138 53.836 54.000 -0.043 0.000 0.986 73 D CB 1.786 42.572 40.800 -0.023 0.000 1.420 73 D HN -0.048 nan 8.370 nan 0.000 0.583 74 V N 4.051 123.980 119.914 0.024 0.000 2.490 74 V HA -0.170 3.957 4.120 0.012 0.000 0.250 74 V C 2.104 178.276 176.094 0.129 0.000 1.061 74 V CA 2.752 65.114 62.300 0.104 0.000 1.064 74 V CB -0.169 31.692 31.823 0.064 0.000 0.670 74 V HN 0.640 nan 8.190 nan 0.000 0.461 75 A N 0.229 123.088 122.820 0.066 0.000 1.858 75 A HA -0.211 4.116 4.320 0.012 0.000 0.216 75 A C 2.294 179.905 177.584 0.045 0.000 1.190 75 A CA 1.902 53.965 52.037 0.044 0.000 0.617 75 A CB -0.617 18.397 19.000 0.024 0.000 0.827 75 A HN 0.564 nan 8.150 nan 0.000 0.443 76 R N -2.142 118.391 120.500 0.054 0.000 2.120 76 R HA -0.140 4.208 4.340 0.012 0.000 0.234 76 R C 2.148 178.499 176.300 0.085 0.000 1.123 76 R CA 1.573 57.706 56.100 0.055 0.000 0.975 76 R CB -0.506 29.825 30.300 0.052 0.000 0.866 76 R HN 0.721 nan 8.270 nan 0.000 0.446 77 Y N 1.549 121.842 120.300 -0.011 0.000 2.114 77 Y HA -0.171 4.386 4.550 0.012 0.000 0.284 77 Y C 2.018 177.917 175.900 -0.002 0.000 1.143 77 Y CA 1.453 59.549 58.100 -0.007 0.000 1.135 77 Y CB -0.056 38.393 38.460 -0.018 0.000 0.980 77 Y HN -0.166 nan 8.280 nan 0.000 0.499 78 R N -0.031 120.349 120.500 -0.200 0.000 2.148 78 R HA -0.090 4.257 4.340 0.012 0.000 0.223 78 R C 2.047 178.243 176.300 -0.173 0.000 1.088 78 R CA 1.067 56.996 56.100 -0.285 0.000 0.985 78 R CB -0.145 30.090 30.300 -0.107 0.000 0.880 78 R HN 0.411 nan 8.270 nan 0.000 0.451 79 E N 0.874 121.019 120.200 -0.091 0.000 2.072 79 E HA -0.181 4.177 4.350 0.012 0.000 0.191 79 E C 1.915 178.473 176.600 -0.070 0.000 0.985 79 E CA 0.936 57.301 56.400 -0.059 0.000 0.801 79 E CB -0.120 29.566 29.700 -0.024 0.000 0.750 79 E HN 0.175 nan 8.360 nan 0.000 0.452 80 I N 0.485 121.009 120.570 -0.075 0.000 2.353 80 I HA -0.168 4.009 4.170 0.012 0.000 0.248 80 I C 2.158 178.216 176.117 -0.097 0.000 1.119 80 I CA 0.688 61.952 61.300 -0.061 0.000 1.417 80 I CB -0.026 37.962 38.000 -0.020 0.000 1.078 80 I HN -0.168 nan 8.210 nan 0.000 0.421 81 V N 0.434 120.234 119.914 -0.190 0.000 2.427 81 V HA -0.263 3.864 4.120 0.012 0.000 0.248 81 V C 2.460 178.474 176.094 -0.132 0.000 1.051 81 V CA 2.087 64.265 62.300 -0.204 0.000 1.048 81 V CB -0.654 30.933 31.823 -0.393 0.000 0.666 81 V HN 0.516 nan 8.190 nan 0.000 0.456 82 E N 0.091 120.217 120.200 -0.123 0.000 2.072 82 E HA -0.210 4.148 4.350 0.012 0.000 0.190 82 E C 2.234 178.801 176.600 -0.054 0.000 0.982 82 E CA 1.056 57.408 56.400 -0.080 0.000 0.803 82 E CB 0.022 29.680 29.700 -0.070 0.000 0.755 82 E HN 0.556 nan 8.360 nan 0.000 0.453 83 K N 0.041 120.411 120.400 -0.050 0.000 2.148 83 K HA -0.042 4.285 4.320 0.012 0.000 0.204 83 K C 1.945 178.528 176.600 -0.028 0.000 1.050 83 K CA 0.746 57.014 56.287 -0.033 0.000 0.942 83 K CB 0.100 32.584 32.500 -0.027 0.000 0.724 83 K HN 0.218 nan 8.250 nan 0.000 0.446 84 L N -0.325 120.878 121.223 -0.034 0.000 2.567 84 L HA 0.136 4.483 4.340 0.012 0.000 0.225 84 L C 0.838 177.694 176.870 -0.024 0.000 1.119 84 L CA 0.149 54.974 54.840 -0.025 0.000 0.871 84 L CB 0.026 42.072 42.059 -0.022 0.000 1.036 84 L HN 0.369 nan 8.230 nan 0.000 0.459 85 G N 1.193 109.974 108.800 -0.031 0.000 2.246 85 G HA2 -0.264 3.704 3.960 0.012 0.000 0.273 85 G HA3 -0.264 3.704 3.960 0.012 0.000 0.273 85 G C 0.151 175.036 174.900 -0.026 0.000 1.055 85 G CA 0.029 45.113 45.100 -0.027 0.000 0.851 85 G HN 0.220 nan 8.290 nan 0.000 0.500 86 L N 0.000 121.202 121.223 -0.035 0.000 2.949 86 L HA 0.000 4.347 4.340 0.012 0.000 0.249 86 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 86 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502