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 1noh_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLKPEEHEDI LNKLLDPELA QSERTEALQQ LRVNYGSFVS EYNDLTKSHE DATA SEQUENCE KLAAEKDDLI VSNSKLFRQI GLT 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 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.120 177.300 -0.300 0.000 0.000 2 P CA 0.000 62.849 63.100 -0.419 0.000 0.000 2 P CB 0.000 31.571 31.700 -0.215 0.000 0.000 3 L N 2.112 123.161 121.223 -0.290 0.000 2.367 3 L HA 0.227 4.567 4.340 0.000 0.000 0.275 3 L C 0.333 177.128 176.870 -0.125 0.000 1.129 3 L CA -0.192 54.568 54.840 -0.133 0.000 0.839 3 L CB 0.710 42.752 42.059 -0.029 0.000 1.133 3 L HN -0.003 nan 8.230 nan 0.000 0.453 4 K N 5.137 125.501 120.400 -0.059 0.000 2.355 4 K HA 0.081 4.401 4.320 0.000 0.000 0.270 4 K C -1.675 174.932 176.600 0.012 0.000 1.003 4 K CA -1.362 54.904 56.287 -0.034 0.000 0.957 4 K CB 0.496 32.986 32.500 -0.016 0.000 0.939 4 K HN 0.358 nan 8.250 nan 0.000 0.482 5 P HA -0.194 nan 4.420 nan 0.000 0.219 5 P C 0.911 178.265 177.300 0.090 0.000 1.146 5 P CA 1.042 64.173 63.100 0.051 0.000 0.808 5 P CB 0.270 31.988 31.700 0.029 0.000 0.779 6 E N 0.190 120.422 120.200 0.055 0.000 2.072 6 E HA -0.170 4.180 4.350 0.000 0.000 0.190 6 E C 1.766 178.397 176.600 0.052 0.000 0.982 6 E CA 1.131 57.559 56.400 0.047 0.000 0.803 6 E CB -0.102 29.614 29.700 0.026 0.000 0.755 6 E HN 0.360 nan 8.360 nan 0.000 0.453 7 E N -0.255 119.976 120.200 0.051 0.000 2.072 7 E HA -0.199 4.151 4.350 0.000 0.000 0.191 7 E C 2.231 178.873 176.600 0.070 0.000 0.985 7 E CA 0.887 57.314 56.400 0.044 0.000 0.801 7 E CB -0.398 29.320 29.700 0.031 0.000 0.750 7 E HN 0.377 nan 8.360 nan 0.000 0.452 8 H N 1.201 120.273 119.070 0.004 0.000 2.357 8 H HA -0.121 4.435 4.556 0.000 0.000 0.301 8 H C 2.036 177.373 175.328 0.016 0.000 1.082 8 H CA 1.778 57.836 56.048 0.017 0.000 1.342 8 H CB 0.334 30.117 29.762 0.034 0.000 1.389 8 H HN 0.063 nan 8.280 nan 0.000 0.511 9 E N 0.854 121.122 120.200 0.114 0.000 2.110 9 E HA -0.138 4.212 4.350 0.000 0.000 0.193 9 E C 1.758 178.339 176.600 -0.031 0.000 0.988 9 E CA 1.617 58.041 56.400 0.040 0.000 0.804 9 E CB -0.317 29.431 29.700 0.081 0.000 0.745 9 E HN 0.462 nan 8.360 nan 0.000 0.458 10 D N -0.357 120.034 120.400 -0.015 0.000 2.149 10 D HA -0.125 4.515 4.640 0.000 0.000 0.198 10 D C 1.861 178.130 176.300 -0.051 0.000 0.990 10 D CA 1.033 55.019 54.000 -0.023 0.000 0.839 10 D CB -0.117 40.677 40.800 -0.009 0.000 0.948 10 D HN 0.287 nan 8.370 nan 0.000 0.460 11 I N 0.077 120.595 120.570 -0.085 0.000 2.394 11 I HA -0.179 3.991 4.170 0.000 0.000 0.251 11 I C 2.050 178.087 176.117 -0.133 0.000 1.136 11 I CA 0.490 61.726 61.300 -0.106 0.000 1.425 11 I CB 0.030 37.953 38.000 -0.128 0.000 1.079 11 I HN 0.036 nan 8.210 nan 0.000 0.425 12 L N 0.225 121.338 121.223 -0.183 0.000 2.201 12 L HA -0.223 4.117 4.340 0.000 0.000 0.212 12 L C 2.230 179.055 176.870 -0.076 0.000 1.105 12 L CA 1.287 56.039 54.840 -0.147 0.000 0.775 12 L CB -0.657 41.313 42.059 -0.147 0.000 0.913 12 L HN 0.404 nan 8.230 nan 0.000 0.440 13 N N 0.283 118.948 118.700 -0.058 0.000 2.135 13 N HA -0.217 4.523 4.740 0.000 0.000 0.186 13 N C 1.962 177.453 175.510 -0.033 0.000 1.027 13 N CA 0.791 53.820 53.050 -0.035 0.000 0.849 13 N CB 0.167 38.640 38.487 -0.024 0.000 1.002 13 N HN 0.192 nan 8.380 nan 0.000 0.425 14 K N 1.059 121.437 120.400 -0.036 0.000 2.044 14 K HA -0.125 4.195 4.320 0.000 0.000 0.210 14 K C 2.067 178.649 176.600 -0.030 0.000 1.049 14 K CA 1.106 57.375 56.287 -0.030 0.000 0.927 14 K CB -0.127 32.354 32.500 -0.031 0.000 0.713 14 K HN 0.202 nan 8.250 nan 0.000 0.443 15 L N 0.814 122.013 121.223 -0.040 0.000 2.265 15 L HA -0.171 4.169 4.340 0.000 0.000 0.215 15 L C 2.261 179.114 176.870 -0.030 0.000 1.117 15 L CA 0.104 54.922 54.840 -0.037 0.000 0.782 15 L CB -0.302 41.727 42.059 -0.050 0.000 0.914 15 L HN 0.247 nan 8.230 nan 0.000 0.441 16 L N -0.170 121.036 121.223 -0.028 0.000 2.191 16 L HA -0.106 4.234 4.340 0.000 0.000 0.212 16 L C 1.010 177.870 176.870 -0.017 0.000 1.103 16 L CA 1.426 56.253 54.840 -0.021 0.000 0.769 16 L CB -0.661 41.387 42.059 -0.019 0.000 0.908 16 L HN 0.150 nan 8.230 nan 0.000 0.438 17 D N -0.688 119.702 120.400 -0.016 0.000 2.325 17 D HA 0.089 4.729 4.640 0.000 0.000 0.251 17 D C -1.754 174.539 176.300 -0.012 0.000 1.196 17 D CA -1.979 52.013 54.000 -0.013 0.000 0.866 17 D CB 1.601 42.394 40.800 -0.012 0.000 1.101 17 D HN 0.059 nan 8.370 nan 0.000 0.476 18 P HA -0.032 nan 4.420 nan 0.000 0.231 18 P C 0.548 177.842 177.300 -0.009 0.000 1.158 18 P CA 0.631 63.725 63.100 -0.010 0.000 0.763 18 P CB 0.447 32.142 31.700 -0.008 0.000 0.805 19 E N -1.165 119.030 120.200 -0.008 0.000 2.476 19 E HA 0.081 4.431 4.350 0.000 0.000 0.199 19 E C 0.614 177.209 176.600 -0.008 0.000 1.021 19 E CA -0.350 56.045 56.400 -0.007 0.000 0.907 19 E CB -0.207 29.489 29.700 -0.007 0.000 0.974 19 E HN 0.194 nan 8.360 nan 0.000 0.489 20 L N 1.936 123.153 121.223 -0.010 0.000 2.559 20 L HA 0.018 4.358 4.340 0.000 0.000 0.282 20 L C 0.102 176.967 176.870 -0.009 0.000 1.232 20 L CA -0.048 54.786 54.840 -0.010 0.000 0.885 20 L CB 0.381 42.432 42.059 -0.013 0.000 1.131 20 L HN -0.013 nan 8.230 nan 0.000 0.498 21 A N 4.083 126.898 122.820 -0.008 0.000 2.565 21 A HA 0.052 4.372 4.320 0.000 0.000 0.237 21 A C 1.039 178.619 177.584 -0.007 0.000 1.053 21 A CA 0.308 52.341 52.037 -0.007 0.000 0.755 21 A CB 0.130 19.127 19.000 -0.006 0.000 0.980 21 A HN 0.933 nan 8.150 nan 0.000 0.506 22 Q N 2.375 122.171 119.800 -0.006 0.000 2.152 22 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 22 Q C 2.147 178.143 176.000 -0.005 0.000 0.985 22 Q CA 2.507 58.306 55.803 -0.006 0.000 0.863 22 Q CB -0.389 28.346 28.738 -0.005 0.000 0.904 22 Q HN 0.879 nan 8.270 nan 0.000 0.422 23 S N 0.710 116.407 115.700 -0.005 0.000 2.365 23 S HA -0.239 4.231 4.470 0.000 0.000 0.221 23 S C 1.563 176.160 174.600 -0.005 0.000 1.037 23 S CA 1.818 60.016 58.200 -0.004 0.000 1.060 23 S CB -0.434 62.765 63.200 -0.003 0.000 0.974 23 S HN 0.691 nan 8.310 nan 0.000 0.427 24 E N 0.916 121.113 120.200 -0.006 0.000 2.347 24 E HA -0.107 4.243 4.350 0.000 0.000 0.196 24 E C 2.114 178.708 176.600 -0.010 0.000 1.008 24 E CA 0.530 56.926 56.400 -0.008 0.000 0.852 24 E CB -0.171 29.523 29.700 -0.009 0.000 0.783 24 E HN 0.425 nan 8.360 nan 0.000 0.505 25 R N 1.293 121.786 120.500 -0.011 0.000 2.062 25 R HA -0.084 4.256 4.340 0.000 0.000 0.229 25 R C 1.932 178.225 176.300 -0.012 0.000 1.128 25 R CA 1.821 57.913 56.100 -0.013 0.000 0.960 25 R CB -0.260 30.032 30.300 -0.012 0.000 0.855 25 R HN 0.031 nan 8.270 nan 0.000 0.432 26 T N 0.829 115.378 114.554 -0.008 0.000 2.821 26 T HA -0.138 4.212 4.350 0.000 0.000 0.267 26 T C 1.511 176.209 174.700 -0.003 0.000 1.046 26 T CA 1.433 63.530 62.100 -0.005 0.000 1.139 26 T CB -0.137 68.729 68.868 -0.003 0.000 0.871 26 T HN 0.428 nan 8.240 nan 0.000 0.454 27 E N 0.944 121.142 120.200 -0.004 0.000 2.051 27 E HA -0.156 4.194 4.350 0.000 0.000 0.192 27 E C 2.423 179.022 176.600 -0.003 0.000 0.991 27 E CA 1.124 57.523 56.400 -0.002 0.000 0.799 27 E CB -0.198 29.501 29.700 -0.003 0.000 0.748 27 E HN 0.462 nan 8.360 nan 0.000 0.449 28 A N 1.345 124.159 122.820 -0.010 0.000 1.858 28 A HA -0.178 4.142 4.320 0.000 0.000 0.216 28 A C 2.154 179.730 177.584 -0.013 0.000 1.190 28 A CA 1.233 53.260 52.037 -0.017 0.000 0.617 28 A CB -0.722 18.261 19.000 -0.029 0.000 0.827 28 A HN 0.319 nan 8.150 nan 0.000 0.443 29 L N -0.203 121.012 121.223 -0.014 0.000 2.081 29 L HA -0.216 4.124 4.340 0.000 0.000 0.212 29 L C 2.731 179.605 176.870 0.007 0.000 1.080 29 L CA 1.743 56.578 54.840 -0.009 0.000 0.754 29 L CB -1.520 40.533 42.059 -0.011 0.000 0.893 29 L HN 0.476 nan 8.230 nan 0.000 0.433 30 Q N -0.382 119.424 119.800 0.010 0.000 2.020 30 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 30 Q C 2.192 178.211 176.000 0.032 0.000 0.982 30 Q CA 1.496 57.312 55.803 0.021 0.000 0.838 30 Q CB -0.117 28.630 28.738 0.016 0.000 0.899 30 Q HN 0.607 nan 8.270 nan 0.000 0.423 31 Q N 0.133 119.949 119.800 0.026 0.000 2.014 31 Q HA -0.180 4.160 4.340 0.000 0.000 0.207 31 Q C 2.359 178.398 176.000 0.065 0.000 0.993 31 Q CA 1.354 57.179 55.803 0.037 0.000 0.850 31 Q CB -0.336 28.416 28.738 0.023 0.000 0.916 31 Q HN 0.362 nan 8.270 nan 0.000 0.417 32 L N 0.144 121.403 121.223 0.060 0.000 2.051 32 L HA -0.273 4.067 4.340 0.000 0.000 0.214 32 L C 2.694 179.648 176.870 0.140 0.000 1.076 32 L CA 1.599 56.502 54.840 0.104 0.000 0.758 32 L CB -0.508 41.580 42.059 0.049 0.000 0.890 32 L HN 0.245 nan 8.230 nan 0.000 0.433 33 R N -0.056 120.502 120.500 0.096 0.000 2.062 33 R HA -0.130 4.210 4.340 0.000 0.000 0.231 33 R C 2.269 178.651 176.300 0.136 0.000 1.136 33 R CA 1.503 57.670 56.100 0.112 0.000 0.948 33 R CB -0.340 30.000 30.300 0.067 0.000 0.845 33 R HN 0.061 nan 8.270 nan 0.000 0.430 34 V N 2.050 122.021 119.914 0.096 0.000 2.287 34 V HA -0.313 3.807 4.120 0.000 0.000 0.248 34 V C 2.349 178.504 176.094 0.101 0.000 1.053 34 V CA 2.240 64.589 62.300 0.083 0.000 1.027 34 V CB -0.831 31.025 31.823 0.055 0.000 0.646 34 V HN 0.561 nan 8.190 nan 0.000 0.447 35 N N -0.838 117.932 118.700 0.117 0.000 2.120 35 N HA -0.231 4.509 4.740 0.000 0.000 0.188 35 N C 1.991 177.615 175.510 0.190 0.000 1.024 35 N CA 1.746 54.867 53.050 0.120 0.000 0.852 35 N CB -0.185 38.374 38.487 0.121 0.000 1.003 35 N HN 0.562 nan 8.380 nan 0.000 0.424 36 Y N 1.255 121.627 120.300 0.121 0.000 2.352 36 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 36 Y C 2.370 178.344 175.900 0.123 0.000 1.136 36 Y CA 1.554 59.740 58.100 0.143 0.000 1.227 36 Y CB -0.633 37.886 38.460 0.099 0.000 0.991 36 Y HN 0.079 nan 8.280 nan 0.000 0.545 37 G N -1.556 107.345 108.800 0.169 0.000 2.404 37 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 37 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 37 G C 1.949 176.877 174.900 0.048 0.000 1.174 37 G CA 0.951 46.106 45.100 0.091 0.000 0.780 37 G HN 0.427 nan 8.290 nan 0.000 0.537 38 S N -0.327 115.412 115.700 0.066 0.000 2.343 38 S HA -0.141 4.329 4.470 0.000 0.000 0.219 38 S C 2.109 176.773 174.600 0.106 0.000 1.033 38 S CA 1.327 59.564 58.200 0.061 0.000 1.014 38 S CB -0.499 62.724 63.200 0.038 0.000 0.915 38 S HN 0.199 nan 8.310 nan 0.000 0.435 39 F N 2.240 122.128 119.950 -0.104 0.000 2.115 39 F HA -0.111 4.417 4.527 0.000 0.000 0.300 39 F C 2.402 178.105 175.800 -0.162 0.000 1.092 39 F CA 1.156 59.065 58.000 -0.151 0.000 1.245 39 F CB -1.179 37.670 39.000 -0.251 0.000 0.995 39 F HN 0.083 nan 8.300 nan 0.000 0.481 40 V N -1.148 118.719 119.914 -0.079 0.000 2.343 40 V HA -0.280 3.840 4.120 0.000 0.000 0.247 40 V C 2.655 178.772 176.094 0.039 0.000 1.051 40 V CA 1.849 64.079 62.300 -0.116 0.000 1.036 40 V CB -0.872 30.856 31.823 -0.159 0.000 0.654 40 V HN 0.445 nan 8.190 nan 0.000 0.451 41 S N -0.432 115.297 115.700 0.047 0.000 2.365 41 S HA -0.310 4.160 4.470 0.000 0.000 0.221 41 S C 1.958 176.605 174.600 0.078 0.000 1.037 41 S CA 2.355 60.587 58.200 0.054 0.000 1.060 41 S CB -0.320 62.908 63.200 0.047 0.000 0.974 41 S HN 0.654 nan 8.310 nan 0.000 0.427 42 E N -0.258 120.009 120.200 0.112 0.000 2.068 42 E HA -0.212 4.138 4.350 0.000 0.000 0.207 42 E C 1.817 178.504 176.600 0.146 0.000 1.032 42 E CA 1.990 58.467 56.400 0.130 0.000 0.839 42 E CB -0.611 29.198 29.700 0.183 0.000 0.758 42 E HN 0.687 nan 8.360 nan 0.000 0.457 43 Y N 1.452 121.764 120.300 0.020 0.000 2.040 43 Y HA -0.347 4.203 4.550 0.000 0.000 0.275 43 Y C 1.804 177.681 175.900 -0.039 0.000 1.171 43 Y CA 2.332 60.405 58.100 -0.044 0.000 1.123 43 Y CB -0.746 37.622 38.460 -0.154 0.000 0.963 43 Y HN 0.133 nan 8.280 nan 0.000 0.493 44 N N -0.322 118.377 118.700 -0.001 0.000 2.036 44 N HA -0.236 4.504 4.740 0.000 0.000 0.195 44 N C 1.357 176.810 175.510 -0.095 0.000 1.037 44 N CA 1.367 54.364 53.050 -0.089 0.000 0.855 44 N CB -0.322 38.160 38.487 -0.008 0.000 1.033 44 N HN 0.367 nan 8.380 nan 0.000 0.423 45 D N 0.846 121.226 120.400 -0.034 0.000 2.103 45 D HA -0.159 4.481 4.640 0.000 0.000 0.190 45 D C 1.943 178.219 176.300 -0.040 0.000 0.997 45 D CA 0.681 54.668 54.000 -0.022 0.000 0.833 45 D CB -0.603 40.201 40.800 0.007 0.000 0.961 45 D HN 0.088 nan 8.370 nan 0.000 0.447 46 L N 0.633 121.830 121.223 -0.043 0.000 2.013 46 L HA -0.197 4.143 4.340 0.000 0.000 0.212 46 L C 2.209 179.026 176.870 -0.089 0.000 1.073 46 L CA 1.917 56.730 54.840 -0.044 0.000 0.753 46 L CB -1.042 41.001 42.059 -0.025 0.000 0.890 46 L HN 0.015 nan 8.230 nan 0.000 0.432 47 T N -0.579 113.832 114.554 -0.239 0.000 2.746 47 T HA -0.234 4.116 4.350 0.000 0.000 0.267 47 T C 1.906 176.551 174.700 -0.092 0.000 1.039 47 T CA 1.753 63.697 62.100 -0.261 0.000 1.142 47 T CB -0.166 68.421 68.868 -0.469 0.000 0.866 47 T HN 0.346 nan 8.240 nan 0.000 0.444 48 K N 0.705 121.058 120.400 -0.077 0.000 1.985 48 K HA -0.106 4.214 4.320 0.000 0.000 0.210 48 K C 2.688 179.285 176.600 -0.005 0.000 1.047 48 K CA 1.565 57.832 56.287 -0.033 0.000 0.932 48 K CB -0.430 32.051 32.500 -0.032 0.000 0.716 48 K HN 0.226 nan 8.250 nan 0.000 0.439 49 S N 0.414 116.112 115.700 -0.004 0.000 2.380 49 S HA -0.268 4.202 4.470 0.000 0.000 0.229 49 S C 2.089 176.698 174.600 0.014 0.000 1.043 49 S CA 1.634 59.836 58.200 0.003 0.000 1.038 49 S CB -0.601 62.603 63.200 0.006 0.000 0.872 49 S HN 0.503 nan 8.310 nan 0.000 0.456 50 H N 0.838 119.874 119.070 -0.057 0.000 2.293 50 H HA -0.032 4.524 4.556 0.000 0.000 0.300 50 H C 2.123 177.425 175.328 -0.044 0.000 1.082 50 H CA 2.118 58.135 56.048 -0.051 0.000 1.308 50 H CB -0.494 29.226 29.762 -0.070 0.000 1.375 50 H HN 0.618 nan 8.280 nan 0.000 0.495 51 E N 0.570 120.851 120.200 0.134 0.000 2.070 51 E HA -0.202 4.148 4.350 0.000 0.000 0.197 51 E C 2.446 179.037 176.600 -0.016 0.000 1.004 51 E CA 1.169 57.612 56.400 0.072 0.000 0.805 51 E CB -0.022 29.707 29.700 0.049 0.000 0.744 51 E HN 0.388 nan 8.360 nan 0.000 0.451 52 K N 1.050 121.437 120.400 -0.022 0.000 2.032 52 K HA -0.178 4.142 4.320 0.000 0.000 0.209 52 K C 2.292 178.857 176.600 -0.058 0.000 1.048 52 K CA 1.052 57.319 56.287 -0.033 0.000 0.927 52 K CB -0.219 32.266 32.500 -0.025 0.000 0.712 52 K HN 0.112 nan 8.250 nan 0.000 0.441 53 L N 0.563 121.732 121.223 -0.089 0.000 2.042 53 L HA -0.186 4.154 4.340 0.000 0.000 0.210 53 L C 2.332 179.121 176.870 -0.135 0.000 1.076 53 L CA 1.612 56.383 54.840 -0.115 0.000 0.749 53 L CB -0.371 41.598 42.059 -0.151 0.000 0.893 53 L HN 0.315 nan 8.230 nan 0.000 0.432 54 A N -0.617 122.091 122.820 -0.186 0.000 2.019 54 A HA -0.123 4.197 4.320 0.000 0.000 0.219 54 A C 2.355 179.898 177.584 -0.069 0.000 1.164 54 A CA 1.504 53.453 52.037 -0.145 0.000 0.644 54 A CB -0.683 18.234 19.000 -0.137 0.000 0.805 54 A HN 0.576 nan 8.150 nan 0.000 0.449 55 A N -0.469 122.319 122.820 -0.054 0.000 1.897 55 A HA -0.049 4.271 4.320 0.000 0.000 0.215 55 A C 1.910 179.475 177.584 -0.031 0.000 1.181 55 A CA 1.635 53.653 52.037 -0.032 0.000 0.620 55 A CB -0.388 18.597 19.000 -0.025 0.000 0.821 55 A HN 0.522 nan 8.150 nan 0.000 0.443 56 E N -0.103 120.073 120.200 -0.039 0.000 2.077 56 E HA -0.199 4.151 4.350 0.000 0.000 0.193 56 E C 2.035 178.616 176.600 -0.031 0.000 0.989 56 E CA 1.589 57.969 56.400 -0.034 0.000 0.800 56 E CB -0.106 29.571 29.700 -0.039 0.000 0.746 56 E HN 0.617 nan 8.360 nan 0.000 0.452 57 K N 0.494 120.871 120.400 -0.039 0.000 2.020 57 K HA -0.241 4.079 4.320 0.000 0.000 0.212 57 K C 1.432 178.022 176.600 -0.016 0.000 1.050 57 K CA 2.103 58.373 56.287 -0.030 0.000 0.929 57 K CB -0.090 32.385 32.500 -0.041 0.000 0.714 57 K HN 0.048 nan 8.250 nan 0.000 0.443 58 D N 0.537 120.928 120.400 -0.016 0.000 2.123 58 D HA -0.166 4.474 4.640 0.000 0.000 0.196 58 D C 1.568 177.866 176.300 -0.004 0.000 0.992 58 D CA 1.489 55.486 54.000 -0.006 0.000 0.833 58 D CB -0.437 40.359 40.800 -0.006 0.000 0.954 58 D HN 0.393 nan 8.370 nan 0.000 0.455 59 D N -0.003 120.391 120.400 -0.010 0.000 2.087 59 D HA -0.113 4.527 4.640 0.000 0.000 0.192 59 D C 2.066 178.360 176.300 -0.010 0.000 0.993 59 D CA 0.871 54.865 54.000 -0.010 0.000 0.828 59 D CB -0.173 40.619 40.800 -0.015 0.000 0.968 59 D HN 0.101 nan 8.370 nan 0.000 0.448 60 L N 0.223 121.439 121.223 -0.012 0.000 2.131 60 L HA -0.130 4.210 4.340 0.000 0.000 0.210 60 L C 2.566 179.436 176.870 -0.000 0.000 1.092 60 L CA 0.549 55.382 54.840 -0.013 0.000 0.759 60 L CB -0.365 41.685 42.059 -0.015 0.000 0.903 60 L HN 0.245 nan 8.230 nan 0.000 0.435 61 I N -0.933 119.643 120.570 0.011 0.000 2.226 61 I HA -0.265 3.905 4.170 0.000 0.000 0.245 61 I C 2.457 178.594 176.117 0.034 0.000 1.100 61 I CA 1.123 62.442 61.300 0.032 0.000 1.374 61 I CB -0.251 37.766 38.000 0.028 0.000 1.057 61 I HN 0.043 nan 8.210 nan 0.000 0.413 62 V N -0.081 119.844 119.914 0.017 0.000 2.295 62 V HA -0.301 3.819 4.120 0.000 0.000 0.246 62 V C 2.607 178.706 176.094 0.009 0.000 1.049 62 V CA 2.217 64.527 62.300 0.016 0.000 1.024 62 V CB -0.610 31.217 31.823 0.007 0.000 0.648 62 V HN 0.435 nan 8.190 nan 0.000 0.447 63 S N 0.003 115.699 115.700 -0.007 0.000 2.359 63 S HA -0.259 4.211 4.470 0.000 0.000 0.224 63 S C 1.844 176.417 174.600 -0.046 0.000 1.035 63 S CA 2.295 60.479 58.200 -0.026 0.000 1.018 63 S CB -0.606 62.573 63.200 -0.035 0.000 0.876 63 S HN 0.729 nan 8.310 nan 0.000 0.448 64 N N 0.061 118.732 118.700 -0.047 0.000 2.270 64 N HA -0.059 4.681 4.740 0.000 0.000 0.181 64 N C 1.922 177.436 175.510 0.007 0.000 1.016 64 N CA 0.952 53.933 53.050 -0.115 0.000 0.870 64 N CB -0.215 38.212 38.487 -0.099 0.000 0.979 64 N HN 0.377 nan 8.380 nan 0.000 0.431 65 S N 1.407 117.167 115.700 0.099 0.000 2.359 65 S HA -0.152 4.318 4.470 0.000 0.000 0.224 65 S C 1.769 176.434 174.600 0.108 0.000 1.035 65 S CA 1.370 59.660 58.200 0.150 0.000 1.018 65 S CB 0.019 63.273 63.200 0.089 0.000 0.876 65 S HN 0.212 nan 8.310 nan 0.000 0.448 66 K N 0.060 120.487 120.400 0.044 0.000 2.026 66 K HA -0.034 4.286 4.320 0.000 0.000 0.208 66 K C 2.066 178.673 176.600 0.012 0.000 1.048 66 K CA 1.247 57.550 56.287 0.025 0.000 0.929 66 K CB -0.376 32.126 32.500 0.003 0.000 0.713 66 K HN 0.228 nan 8.250 nan 0.000 0.439 67 L N 0.305 121.502 121.223 -0.044 0.000 2.013 67 L HA -0.188 4.152 4.340 0.000 0.000 0.212 67 L C 2.124 178.945 176.870 -0.081 0.000 1.073 67 L CA 1.716 56.490 54.840 -0.109 0.000 0.753 67 L CB -0.789 41.136 42.059 -0.223 0.000 0.890 67 L HN 0.072 nan 8.230 nan 0.000 0.432 68 F N -0.381 119.567 119.950 -0.004 0.000 2.075 68 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 68 F C 2.776 178.575 175.800 -0.003 0.000 1.113 68 F CA 1.468 59.467 58.000 -0.003 0.000 1.218 68 F CB -0.682 38.316 39.000 -0.003 0.000 0.984 68 F HN 0.037 nan 8.300 nan 0.000 0.472 69 R N 0.116 120.735 120.500 0.198 0.000 2.103 69 R HA -0.273 4.067 4.340 0.000 0.000 0.242 69 R C 2.262 178.605 176.300 0.073 0.000 1.142 69 R CA 1.879 58.043 56.100 0.106 0.000 0.960 69 R CB -0.341 30.004 30.300 0.074 0.000 0.858 69 R HN 0.276 nan 8.270 nan 0.000 0.439 70 Q N 0.617 120.450 119.800 0.055 0.000 1.975 70 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 70 Q C 1.834 177.855 176.000 0.035 0.000 0.990 70 Q CA 1.905 57.725 55.803 0.028 0.000 0.845 70 Q CB -0.239 28.501 28.738 0.004 0.000 0.913 70 Q HN 0.324 nan 8.270 nan 0.000 0.420 71 I N 0.350 120.946 120.570 0.044 0.000 2.850 71 I HA -0.146 4.024 4.170 0.000 0.000 0.266 71 I C 1.889 178.047 176.117 0.067 0.000 1.257 71 I CA 1.349 62.680 61.300 0.052 0.000 1.465 71 I CB -1.415 36.627 38.000 0.070 0.000 1.091 71 I HN 0.447 nan 8.210 nan 0.000 0.467 72 G N 0.665 109.511 108.800 0.077 0.000 2.408 72 G HA2 -0.111 3.849 3.960 0.000 0.000 0.213 72 G HA3 -0.111 3.849 3.960 0.000 0.000 0.213 72 G C 1.621 176.543 174.900 0.037 0.000 1.177 72 G CA 0.044 45.181 45.100 0.061 0.000 0.802 72 G HN 0.224 nan 8.290 nan 0.000 0.533 73 L N 1.416 122.658 121.223 0.032 0.000 2.083 73 L HA 0.068 4.408 4.340 0.000 0.000 0.209 73 L C 2.110 178.990 176.870 0.018 0.000 1.083 73 L CA 0.919 55.772 54.840 0.021 0.000 0.752 73 L CB -0.854 41.216 42.059 0.018 0.000 0.899 73 L HN 0.061 nan 8.230 nan 0.000 0.433 74 T N 0.000 114.566 114.554 0.020 0.000 3.816 74 T HA 0.000 4.350 4.350 0.000 0.000 0.228 74 T CA 0.000 62.109 62.100 0.016 0.000 1.349 74 T CB 0.000 68.877 68.868 0.015 0.000 0.612 74 T HN 0.000 nan 8.240 nan 0.000 0.658