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 2qbe_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N 0.300 109.100 108.800 -0.001 0.000 2.850 7 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.207 7 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.207 7 G C 0.587 175.487 174.900 -0.001 0.000 1.302 7 G CA 0.402 45.502 45.100 -0.001 0.000 0.832 7 G HN 1.251 nan 8.290 nan 0.000 0.543 8 S N 1.848 117.547 115.700 -0.001 0.000 2.515 8 S HA 0.531 5.001 4.470 -0.000 0.000 0.285 8 S C 0.387 174.986 174.600 -0.001 0.000 1.265 8 S CA 1.597 59.796 58.200 -0.001 0.000 1.079 8 S CB 0.976 64.175 63.200 -0.001 0.000 0.877 8 S HN 1.574 nan 8.310 nan 0.000 0.493 9 T N 2.849 117.402 114.554 -0.001 0.000 2.652 9 T HA 0.298 4.648 4.350 -0.000 0.000 0.220 9 T C -1.464 173.235 174.700 -0.002 0.000 2.326 9 T CA -0.565 61.534 62.100 -0.002 0.000 0.968 9 T CB -0.382 68.486 68.868 -0.001 0.000 2.427 9 T HN 0.770 nan 8.240 nan 0.000 0.334 10 R N 0.360 120.859 120.500 -0.002 0.000 3.725 10 R HA 0.090 4.430 4.340 -0.000 0.000 0.547 10 R C -0.597 175.701 176.300 -0.002 0.000 0.243 10 R CA 1.066 57.165 56.100 -0.002 0.000 1.697 10 R CB -1.126 29.173 30.300 -0.002 0.000 1.020 10 R HN 1.028 nan 8.270 nan 0.000 0.560 11 N N -1.808 116.891 118.700 -0.003 0.000 4.851 11 N HA 0.174 4.914 4.740 -0.000 0.000 0.190 11 N C -0.625 174.883 175.510 -0.003 0.000 1.101 11 N CA 0.362 53.410 53.050 -0.003 0.000 0.958 11 N CB 0.826 39.311 38.487 -0.003 0.000 1.570 11 N HN 0.747 nan 8.380 nan 0.000 0.601 12 G N 1.450 110.248 108.800 -0.003 0.000 2.684 12 G HA2 0.333 4.293 3.960 -0.000 0.000 0.255 12 G HA3 0.333 4.293 3.960 -0.000 0.000 0.255 12 G C 0.583 175.480 174.900 -0.004 0.000 1.219 12 G CA 0.192 45.290 45.100 -0.004 0.000 0.901 12 G HN 0.640 nan 8.290 nan 0.000 0.548 13 R N -0.936 119.561 120.500 -0.004 0.000 2.515 13 R HA 0.275 4.615 4.340 -0.000 0.000 0.209 13 R C 1.739 178.036 176.300 -0.005 0.000 1.255 13 R CA -0.026 56.071 56.100 -0.004 0.000 1.006 13 R CB -0.465 29.832 30.300 -0.005 0.000 1.839 13 R HN 0.528 nan 8.270 nan 0.000 0.514 14 D N 0.033 120.430 120.400 -0.005 0.000 2.286 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 14 D C -0.247 176.049 176.300 -0.006 0.000 1.015 14 D CA 2.491 56.488 54.000 -0.005 0.000 0.871 14 D CB -0.250 40.547 40.800 -0.005 0.000 1.044 14 D HN 0.408 nan 8.370 nan 0.000 0.459 15 S N 0.373 116.069 115.700 -0.007 0.000 3.527 15 S HA -0.162 4.308 4.470 -0.000 0.000 0.409 15 S C 0.787 175.382 174.600 -0.007 0.000 0.900 15 S CA 0.317 58.512 58.200 -0.007 0.000 1.320 15 S CB -0.681 62.515 63.200 -0.007 0.000 0.915 15 S HN 0.240 nan 8.310 nan 0.000 0.575 16 E N 1.760 121.955 120.200 -0.008 0.000 1.987 16 E HA 0.019 4.369 4.350 -0.000 0.000 0.214 16 E C 1.134 177.728 176.600 -0.009 0.000 1.012 16 E CA 1.187 57.582 56.400 -0.009 0.000 0.881 16 E CB -0.883 28.811 29.700 -0.011 0.000 0.806 16 E HN 1.832 nan 8.360 nan 0.000 0.516 17 A N 1.300 124.114 122.820 -0.011 0.000 1.478 17 A HA -0.065 4.255 4.320 -0.000 0.000 0.209 17 A C 0.171 177.751 177.584 -0.007 0.000 1.187 17 A CA 1.452 53.483 52.037 -0.009 0.000 0.583 17 A CB -1.107 17.889 19.000 -0.006 0.000 1.272 17 A HN 0.331 nan 8.150 nan 0.000 0.177 18 K N 0.174 120.571 120.400 -0.006 0.000 3.558 18 K HA 0.568 4.888 4.320 -0.000 0.000 0.437 18 K C -1.233 175.372 176.600 0.009 0.000 0.918 18 K CA -0.511 55.777 56.287 0.002 0.000 0.758 18 K CB 0.331 32.830 32.500 -0.002 0.000 1.442 18 K HN 0.763 nan 8.250 nan 0.000 0.542 19 R N 1.562 122.075 120.500 0.022 0.000 2.202 19 R HA 0.425 4.765 4.340 -0.000 0.000 0.334 19 R C 0.119 176.403 176.300 -0.026 0.000 1.036 19 R CA 0.035 56.161 56.100 0.044 0.000 0.878 19 R CB 0.064 30.433 30.300 0.115 0.000 1.067 19 R HN 0.436 nan 8.270 nan 0.000 0.457 20 L N 0.747 121.918 121.223 -0.087 0.000 2.766 20 L HA 0.390 4.730 4.340 -0.000 0.000 0.242 20 L C 0.877 177.525 176.870 -0.370 0.000 1.136 20 L CA -0.047 54.701 54.840 -0.154 0.000 0.933 20 L CB 0.825 42.813 42.059 -0.118 0.000 1.241 20 L HN 0.752 nan 8.230 nan 0.000 0.522 21 G N 1.222 109.778 108.800 -0.408 0.000 4.849 21 G HA2 0.360 4.320 3.960 -0.000 0.000 0.247 21 G HA3 0.360 4.320 3.960 -0.000 0.000 0.247 21 G C -0.024 174.649 174.900 -0.378 0.000 1.128 21 G CA -0.228 44.384 45.100 -0.813 0.000 0.864 21 G HN -0.040 nan 8.290 nan 0.000 0.567 22 V N 0.044 119.879 119.914 -0.133 0.000 2.557 22 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 22 V C 0.743 177.082 176.094 0.408 0.000 1.026 22 V CA -0.310 62.160 62.300 0.282 0.000 1.137 22 V CB 0.124 32.036 31.823 0.148 0.000 0.917 22 V HN 1.324 nan 8.190 nan 0.000 0.484 23 K N 2.427 123.193 120.400 0.609 0.000 1.800 23 K HA -0.277 4.043 4.320 -0.000 0.000 0.567 23 K C 0.079 176.904 176.600 0.375 0.000 1.766 23 K CA 1.178 57.749 56.287 0.473 0.000 0.996 23 K CB -0.724 31.951 32.500 0.292 0.000 1.627 23 K HN 1.595 nan 8.250 nan 0.000 0.691 24 R N 0.599 121.263 120.500 0.273 0.000 2.619 24 R HA 0.407 4.747 4.340 -0.000 0.000 0.268 24 R C -0.583 175.925 176.300 0.345 0.000 0.990 24 R CA 1.141 57.375 56.100 0.223 0.000 1.092 24 R CB -0.012 30.364 30.300 0.127 0.000 0.935 24 R HN 0.446 nan 8.270 nan 0.000 0.415 25 F N -0.292 119.677 119.950 0.032 0.000 2.950 25 F HA 0.463 4.990 4.527 -0.000 0.000 0.327 25 F C 1.502 177.308 175.800 0.010 0.000 1.197 25 F CA -0.381 57.633 58.000 0.023 0.000 0.954 25 F CB 1.341 40.353 39.000 0.020 0.000 1.442 25 F HN 0.586 nan 8.300 nan 0.000 0.509 26 G N -0.152 108.750 108.800 0.171 0.000 2.448 26 G HA2 0.217 4.177 3.960 -0.000 0.000 0.218 26 G HA3 0.217 4.177 3.960 -0.000 0.000 0.218 26 G C 0.801 175.768 174.900 0.111 0.000 1.135 26 G CA 0.375 45.528 45.100 0.088 0.000 0.784 26 G HN 1.370 nan 8.290 nan 0.000 0.543 27 G N 0.529 109.429 108.800 0.167 0.000 2.172 27 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 27 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 27 G C 0.226 175.148 174.900 0.038 0.000 0.743 27 G CA 0.691 45.839 45.100 0.080 0.000 1.146 27 G HN 0.614 nan 8.290 nan 0.000 0.327 28 E N 0.747 120.960 120.200 0.022 0.000 3.056 28 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 28 E C 2.108 178.699 176.600 -0.015 0.000 1.468 28 E CA 0.237 56.640 56.400 0.005 0.000 1.219 28 E CB -0.162 29.538 29.700 -0.001 0.000 1.119 28 E HN 0.208 nan 8.360 nan 0.000 0.710 29 S N -1.359 114.333 115.700 -0.014 0.000 2.423 29 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 29 S C 0.481 175.045 174.600 -0.060 0.000 1.028 29 S CA 1.193 59.388 58.200 -0.008 0.000 1.000 29 S CB -0.142 63.061 63.200 0.006 0.000 0.797 29 S HN 0.375 nan 8.310 nan 0.000 0.487 30 V N 1.232 121.058 119.914 -0.148 0.000 5.349 30 V HA 0.174 4.294 4.120 -0.000 0.000 0.311 30 V C 0.102 176.005 176.094 -0.318 0.000 1.082 30 V CA -0.342 61.740 62.300 -0.363 0.000 1.755 30 V CB -0.671 30.759 31.823 -0.653 0.000 0.289 30 V HN 0.264 nan 8.190 nan 0.000 0.452 31 L N 2.781 123.879 121.223 -0.208 0.000 1.829 31 L HA 0.269 4.609 4.340 -0.000 0.000 0.232 31 L C 2.024 178.773 176.870 -0.202 0.000 1.087 31 L CA 2.214 56.959 54.840 -0.159 0.000 0.988 31 L CB -0.435 41.560 42.059 -0.107 0.000 0.943 31 L HN 0.686 nan 8.230 nan 0.000 0.499 32 A N -3.137 119.573 122.820 -0.184 0.000 1.570 32 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 32 A C 1.541 179.032 177.584 -0.155 0.000 1.855 32 A CA 0.877 52.815 52.037 -0.166 0.000 1.415 32 A CB -0.164 18.759 19.000 -0.127 0.000 1.376 32 A HN 0.720 nan 8.150 nan 0.000 0.370 33 G N -0.592 108.098 108.800 -0.183 0.000 2.494 33 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.252 33 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.252 33 G C 0.527 175.342 174.900 -0.140 0.000 1.025 33 G CA 1.606 46.584 45.100 -0.203 0.000 0.638 33 G HN 2.329 nan 8.290 nan 0.000 0.544 34 S N -1.628 114.016 115.700 -0.093 0.000 2.484 34 S HA 0.334 4.804 4.470 -0.000 0.000 0.330 34 S C -0.324 174.257 174.600 -0.031 0.000 0.882 34 S CA 0.327 58.507 58.200 -0.033 0.000 0.851 34 S CB 0.146 63.347 63.200 0.002 0.000 1.146 34 S HN 1.147 nan 8.310 nan 0.000 0.466 35 I N 5.649 126.203 120.570 -0.026 0.000 3.914 35 I HA 0.418 4.588 4.170 -0.000 0.000 0.333 35 I C -0.094 176.017 176.117 -0.009 0.000 1.449 35 I CA -0.487 60.800 61.300 -0.022 0.000 1.135 35 I CB -0.049 37.934 38.000 -0.029 0.000 1.073 35 I HN 0.715 nan 8.210 nan 0.000 0.401 36 I N 2.246 122.814 120.570 -0.004 0.000 2.856 36 I HA -0.044 4.126 4.170 -0.000 0.000 0.312 36 I C 0.767 176.884 176.117 0.001 0.000 1.186 36 I CA -0.107 61.191 61.300 -0.003 0.000 2.036 36 I CB -0.915 37.083 38.000 -0.003 0.000 1.589 36 I HN -0.039 nan 8.210 nan 0.000 0.968 37 V N 5.920 125.842 119.914 0.014 0.000 3.923 37 V HA -0.073 4.047 4.120 -0.000 0.000 0.292 37 V C 1.338 177.466 176.094 0.057 0.000 1.070 37 V CA -0.381 61.950 62.300 0.052 0.000 1.103 37 V CB -0.028 31.812 31.823 0.029 0.000 1.175 37 V HN 0.915 nan 8.190 nan 0.000 0.471 38 R N -0.429 120.160 120.500 0.147 0.000 3.336 38 R HA -0.174 4.166 4.340 -0.000 0.000 0.260 38 R C -0.221 176.026 176.300 -0.088 0.000 1.032 38 R CA 1.143 57.290 56.100 0.079 0.000 0.693 38 R CB -2.270 28.045 30.300 0.025 0.000 1.134 38 R HN 1.057 nan 8.270 nan 0.000 0.433 39 Q N -1.198 118.452 119.800 -0.250 0.000 2.685 39 Q HA 0.599 4.939 4.340 -0.000 0.000 0.301 39 Q C -0.720 174.907 176.000 -0.622 0.000 0.924 39 Q CA -0.920 54.662 55.803 -0.370 0.000 0.755 39 Q CB 1.634 30.246 28.738 -0.209 0.000 1.470 39 Q HN 0.190 nan 8.270 nan 0.000 0.434 40 R N -0.581 119.560 120.500 -0.600 0.000 3.054 40 R HA 0.158 4.498 4.340 -0.000 0.000 0.112 40 R C 1.290 176.746 176.300 -1.407 0.000 0.821 40 R CA 1.035 56.617 56.100 -0.862 0.000 2.011 40 R CB -0.058 29.832 30.300 -0.682 0.000 1.632 40 R HN 0.792 nan 8.270 nan 0.000 0.493 41 G N -0.208 108.121 108.800 -0.785 0.000 2.539 41 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 41 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 41 G C 1.101 175.882 174.900 -0.197 0.000 1.141 41 G CA 0.976 45.834 45.100 -0.403 0.000 0.806 41 G HN 0.218 nan 8.290 nan 0.000 0.533 42 T N 0.641 115.073 114.554 -0.202 0.000 2.759 42 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 42 T C 0.561 175.226 174.700 -0.058 0.000 1.042 42 T CA 1.059 63.104 62.100 -0.092 0.000 1.140 42 T CB 0.002 68.817 68.868 -0.088 0.000 0.864 42 T HN 0.031 nan 8.240 nan 0.000 0.455 43 K N 0.415 120.724 120.400 -0.153 0.000 2.619 43 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 43 K C -1.739 174.725 176.600 -0.225 0.000 0.987 43 K CA -0.489 55.748 56.287 -0.083 0.000 0.844 43 K CB 1.347 33.839 32.500 -0.014 0.000 1.237 43 K HN 0.046 nan 8.250 nan 0.000 0.447 44 F N 3.229 123.024 119.950 -0.259 0.000 2.422 44 F HA 0.228 4.755 4.527 -0.000 0.000 0.333 44 F C 1.087 176.826 175.800 -0.103 0.000 1.095 44 F CA -0.598 57.162 58.000 -0.400 0.000 1.038 44 F CB 0.869 38.948 39.000 -1.535 0.000 1.156 44 F HN 0.380 nan 8.300 nan 0.000 0.483 45 H N 2.210 121.373 119.070 0.157 0.000 3.082 45 H HA 0.612 5.168 4.556 -0.000 0.000 0.275 45 H C -0.707 174.807 175.328 0.309 0.000 1.032 45 H CA -0.636 55.525 56.048 0.188 0.000 1.477 45 H CB -0.451 29.401 29.762 0.150 0.000 1.520 45 H HN 0.639 nan 8.280 nan 0.000 0.521 46 A N 2.661 125.648 122.820 0.277 0.000 2.593 46 A HA 0.749 5.069 4.320 -0.000 0.000 0.290 46 A C 0.590 178.251 177.584 0.127 0.000 1.126 46 A CA -0.275 51.896 52.037 0.223 0.000 0.695 46 A CB 1.192 20.414 19.000 0.371 0.000 1.290 46 A HN 1.366 nan 8.150 nan 0.000 0.414 47 G N -0.506 108.333 108.800 0.065 0.000 2.641 47 G HA2 0.204 4.164 3.960 -0.000 0.000 0.254 47 G HA3 0.204 4.164 3.960 -0.000 0.000 0.254 47 G C 1.214 176.149 174.900 0.058 0.000 1.315 47 G CA 1.035 46.161 45.100 0.045 0.000 0.907 47 G HN 2.319 nan 8.290 nan 0.000 0.572 48 A N 0.004 122.855 122.820 0.052 0.000 2.084 48 A HA -0.012 4.308 4.320 -0.000 0.000 0.221 48 A C 1.388 179.030 177.584 0.097 0.000 1.161 48 A CA 2.209 54.283 52.037 0.062 0.000 0.653 48 A CB -0.533 18.500 19.000 0.054 0.000 0.802 48 A HN 1.419 nan 8.150 nan 0.000 0.457 49 N N -0.880 117.886 118.700 0.110 0.000 2.487 49 N HA 0.401 5.141 4.740 -0.000 0.000 0.292 49 N C 0.117 175.738 175.510 0.185 0.000 1.108 49 N CA 0.277 53.428 53.050 0.168 0.000 0.956 49 N CB 1.802 40.362 38.487 0.121 0.000 1.176 49 N HN 0.159 nan 8.380 nan 0.000 0.484 50 V N -0.000 120.055 119.914 0.234 0.000 6.343 50 V HA 0.423 4.543 4.120 -0.000 0.000 0.061 50 V C 1.585 177.782 176.094 0.173 0.000 0.815 50 V CA 0.177 62.607 62.300 0.217 0.000 1.064 50 V CB -1.122 30.784 31.823 0.138 0.000 1.936 50 V HN 0.774 nan 8.190 nan 0.000 0.577 51 G N 0.044 108.792 108.800 -0.086 0.000 4.608 51 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.352 51 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.352 51 G C 1.465 176.327 174.900 -0.063 0.000 1.395 51 G CA 2.189 47.147 45.100 -0.237 0.000 1.148 51 G HN 2.426 nan 8.290 nan 0.000 0.804 52 C N 1.812 121.142 119.300 0.051 0.000 3.630 52 C HA 0.156 4.616 4.460 -0.000 0.000 0.297 52 C C 1.568 176.521 174.990 -0.062 0.000 1.219 52 C CA 0.543 59.530 59.018 -0.051 0.000 2.284 52 C CB -2.059 25.500 27.740 -0.302 0.000 1.430 52 C HN 2.389 nan 8.230 nan 0.000 0.573 53 G N 2.822 111.625 108.800 0.004 0.000 2.794 53 G HA2 0.278 4.238 3.960 -0.000 0.000 0.249 53 G HA3 0.278 4.238 3.960 -0.000 0.000 0.249 53 G C 0.855 175.686 174.900 -0.114 0.000 1.236 53 G CA 0.107 45.189 45.100 -0.029 0.000 0.880 53 G HN 1.013 nan 8.290 nan 0.000 0.586 54 R N 0.296 120.720 120.500 -0.127 0.000 2.159 54 R HA -0.178 4.162 4.340 -0.000 0.000 0.249 54 R C 1.554 177.635 176.300 -0.364 0.000 1.136 54 R CA 1.789 57.767 56.100 -0.203 0.000 0.951 54 R CB -0.534 29.684 30.300 -0.137 0.000 0.876 54 R HN 0.660 nan 8.270 nan 0.000 0.440 55 D N 1.747 122.000 120.400 -0.246 0.000 2.652 55 D HA -0.101 4.539 4.640 -0.000 0.000 0.247 55 D C -0.428 175.762 176.300 -0.184 0.000 1.232 55 D CA 0.007 53.861 54.000 -0.245 0.000 0.863 55 D CB -0.575 40.160 40.800 -0.108 0.000 1.023 55 D HN 0.360 nan 8.370 nan 0.000 0.474 56 H N -1.229 117.795 119.070 -0.076 0.000 2.636 56 H HA -0.161 4.395 4.556 -0.000 0.000 0.312 56 H C -0.432 174.843 175.328 -0.087 0.000 1.106 56 H CA 1.152 57.136 56.048 -0.107 0.000 1.139 56 H CB -2.516 27.172 29.762 -0.123 0.000 1.423 56 H HN 0.224 nan 8.280 nan 0.000 0.407 57 T N 3.117 117.678 114.554 0.011 0.000 2.727 57 T HA 0.182 4.532 4.350 -0.000 0.000 0.298 57 T C 1.148 175.867 174.700 0.031 0.000 0.942 57 T CA -0.846 61.260 62.100 0.011 0.000 0.997 57 T CB 0.788 69.656 68.868 -0.001 0.000 0.917 57 T HN 0.146 nan 8.240 nan 0.000 0.487 58 L N 5.654 126.887 121.223 0.017 0.000 2.774 58 L HA 0.020 4.360 4.340 -0.000 0.000 0.279 58 L C 1.300 178.210 176.870 0.068 0.000 1.137 58 L CA 0.459 55.325 54.840 0.042 0.000 1.021 58 L CB -1.561 40.495 42.059 -0.004 0.000 1.366 58 L HN 0.697 nan 8.230 nan 0.000 0.471 59 F N 4.500 124.436 119.950 -0.023 0.000 2.155 59 F HA -0.115 4.412 4.527 -0.000 0.000 0.305 59 F C 1.265 177.053 175.800 -0.021 0.000 1.291 59 F CA 1.608 59.597 58.000 -0.018 0.000 1.241 59 F CB 0.118 39.117 39.000 -0.002 0.000 0.919 59 F HN 0.646 nan 8.300 nan 0.000 0.566 60 A N 0.060 122.999 122.820 0.198 0.000 2.434 60 A HA 0.078 4.398 4.320 -0.000 0.000 0.680 60 A C 0.166 177.786 177.584 0.060 0.000 0.170 60 A CA 0.127 52.193 52.037 0.049 0.000 0.090 60 A CB -1.760 17.164 19.000 -0.126 0.000 3.936 60 A HN 0.521 nan 8.150 nan 0.000 0.544 61 K N 1.775 122.381 120.400 0.344 0.000 3.044 61 K HA 0.768 5.088 4.320 -0.000 0.000 0.336 61 K C 1.455 178.140 176.600 0.142 0.000 1.014 61 K CA 0.421 56.915 56.287 0.345 0.000 1.380 61 K CB -0.162 32.511 32.500 0.288 0.000 1.480 61 K HN 2.144 nan 8.250 nan 0.000 0.595 62 A N 2.121 125.013 122.820 0.120 0.000 2.611 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.239 62 A C -0.635 176.979 177.584 0.051 0.000 0.995 62 A CA 0.420 52.501 52.037 0.072 0.000 0.813 62 A CB -0.798 18.238 19.000 0.060 0.000 0.880 62 A HN 0.472 nan 8.150 nan 0.000 0.481 63 D N 0.971 121.394 120.400 0.038 0.000 2.406 63 D HA 0.440 5.080 4.640 -0.000 0.000 0.234 63 D C 0.823 177.143 176.300 0.034 0.000 1.196 63 D CA 1.516 55.535 54.000 0.031 0.000 0.881 63 D CB 0.532 41.348 40.800 0.026 0.000 1.205 63 D HN 1.239 nan 8.370 nan 0.000 0.453 64 G N -0.181 108.641 108.800 0.037 0.000 2.332 64 G HA2 0.101 4.061 3.960 -0.000 0.000 0.265 64 G HA3 0.101 4.061 3.960 -0.000 0.000 0.265 64 G C -1.201 173.731 174.900 0.053 0.000 1.329 64 G CA -0.880 44.244 45.100 0.039 0.000 0.949 64 G HN 0.392 nan 8.290 nan 0.000 0.476 65 K N -0.848 119.584 120.400 0.053 0.000 2.132 65 K HA 0.726 5.046 4.320 -0.000 0.000 0.241 65 K C -0.404 176.236 176.600 0.067 0.000 1.000 65 K CA -0.704 55.626 56.287 0.073 0.000 0.911 65 K CB 2.114 34.652 32.500 0.064 0.000 1.093 65 K HN 0.323 nan 8.250 nan 0.000 0.460 66 V N 1.950 121.918 119.914 0.090 0.000 2.612 66 V HA 0.161 4.281 4.120 -0.000 0.000 0.301 66 V C 0.646 176.782 176.094 0.070 0.000 1.046 66 V CA -0.404 61.919 62.300 0.037 0.000 0.946 66 V CB 1.621 33.447 31.823 0.005 0.000 1.003 66 V HN 0.721 nan 8.190 nan 0.000 0.459 67 K N 2.258 122.677 120.400 0.031 0.000 2.266 67 K HA 0.364 4.684 4.320 -0.000 0.000 0.209 67 K C -0.183 176.553 176.600 0.227 0.000 1.065 67 K CA 0.120 56.469 56.287 0.103 0.000 0.946 67 K CB -0.011 32.532 32.500 0.072 0.000 1.069 67 K HN 0.369 nan 8.250 nan 0.000 0.472 68 F N 1.322 121.319 119.950 0.077 0.000 2.329 68 F HA -0.208 4.319 4.527 -0.000 0.000 0.418 68 F C 0.021 175.869 175.800 0.081 0.000 1.164 68 F CA 0.427 58.474 58.000 0.079 0.000 1.372 68 F CB -0.980 38.057 39.000 0.062 0.000 2.058 68 F HN 0.224 nan 8.300 nan 0.000 0.769 69 E N -0.048 120.321 120.200 0.281 0.000 2.672 69 E HA 0.837 5.187 4.350 -0.000 0.000 0.235 69 E C -0.866 175.863 176.600 0.215 0.000 0.906 69 E CA -1.066 55.454 56.400 0.200 0.000 0.973 69 E CB 2.364 32.141 29.700 0.128 0.000 1.478 69 E HN 0.152 nan 8.360 nan 0.000 0.430 70 V N 1.617 121.624 119.914 0.155 0.000 2.777 70 V HA 0.323 4.443 4.120 -0.000 0.000 0.267 70 V C -1.796 174.346 176.094 0.079 0.000 1.031 70 V CA -0.273 62.121 62.300 0.158 0.000 0.921 70 V CB 0.895 32.790 31.823 0.120 0.000 1.055 70 V HN 0.484 nan 8.190 nan 0.000 0.485 71 K N 3.349 123.775 120.400 0.042 0.000 2.372 71 K HA 1.003 5.323 4.320 -0.000 0.000 0.251 71 K C 0.109 176.635 176.600 -0.124 0.000 1.055 71 K CA 0.229 56.456 56.287 -0.100 0.000 0.879 71 K CB 1.723 34.078 32.500 -0.242 0.000 1.384 71 K HN 1.714 nan 8.250 nan 0.000 0.465 72 G N 1.201 109.907 108.800 -0.158 0.000 2.801 72 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 72 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 72 G C -2.486 172.393 174.900 -0.035 0.000 1.507 72 G CA -1.117 43.907 45.100 -0.126 0.000 0.980 72 G HN 0.374 nan 8.290 nan 0.000 0.589 73 P HA 0.125 nan 4.420 nan 0.000 0.263 73 P C 0.056 177.369 177.300 0.021 0.000 1.168 73 P CA 0.827 63.924 63.100 -0.005 0.000 0.759 73 P CB 0.319 32.012 31.700 -0.012 0.000 0.782 74 K N 2.326 122.742 120.400 0.027 0.000 6.228 74 K HA -0.261 4.059 4.320 -0.000 0.000 0.581 74 K C 0.921 177.563 176.600 0.070 0.000 1.437 74 K CA 0.876 57.189 56.287 0.043 0.000 1.549 74 K CB -1.534 30.992 32.500 0.044 0.000 1.807 74 K HN 0.850 nan 8.250 nan 0.000 0.358 75 N N 1.188 119.929 118.700 0.068 0.000 1.297 75 N HA -0.380 4.360 4.740 -0.000 0.000 0.143 75 N C -0.957 174.644 175.510 0.153 0.000 0.350 75 N CA 2.465 55.571 53.050 0.093 0.000 1.107 75 N CB -0.120 38.418 38.487 0.086 0.000 1.462 75 N HN 0.695 nan 8.380 nan 0.000 0.429 76 R N -0.281 120.331 120.500 0.186 0.000 2.022 76 R HA -0.125 4.215 4.340 -0.000 0.000 0.372 76 R C 0.424 176.950 176.300 0.377 0.000 1.161 76 R CA 1.047 57.319 56.100 0.286 0.000 0.928 76 R CB -1.253 29.268 30.300 0.370 0.000 2.817 76 R HN 0.645 nan 8.270 nan 0.000 0.489 77 K N 2.102 122.660 120.400 0.264 0.000 1.972 77 K HA -0.030 4.290 4.320 -0.000 0.000 0.227 77 K C 0.022 176.875 176.600 0.422 0.000 1.046 77 K CA 2.170 58.620 56.287 0.271 0.000 1.013 77 K CB -0.245 32.376 32.500 0.200 0.000 0.741 77 K HN 0.455 nan 8.250 nan 0.000 0.446 78 F N -1.825 118.264 119.950 0.231 0.000 2.152 78 F HA -0.108 4.419 4.527 -0.000 0.000 0.518 78 F C -0.373 175.494 175.800 0.112 0.000 1.286 78 F CA 0.229 58.338 58.000 0.182 0.000 1.663 78 F CB -0.801 38.253 39.000 0.090 0.000 2.663 78 F HN 0.105 nan 8.300 nan 0.000 0.723 79 I N 3.006 123.707 120.570 0.219 0.000 2.740 79 I HA 0.819 4.989 4.170 -0.000 0.000 0.303 79 I C -0.206 175.945 176.117 0.057 0.000 1.044 79 I CA -0.536 60.772 61.300 0.014 0.000 1.064 79 I CB 2.357 40.230 38.000 -0.211 0.000 1.249 79 I HN 0.608 nan 8.210 nan 0.000 0.433 80 S N 4.193 119.887 115.700 -0.011 0.000 2.611 80 S HA 0.687 5.157 4.470 -0.000 0.000 0.268 80 S C -0.938 173.660 174.600 -0.004 0.000 1.156 80 S CA -0.884 57.331 58.200 0.025 0.000 0.817 80 S CB 1.862 65.092 63.200 0.051 0.000 1.122 80 S HN 0.597 nan 8.310 nan 0.000 0.466 81 I N -0.659 119.924 120.570 0.021 0.000 2.521 81 I HA 0.488 4.658 4.170 -0.000 0.000 0.277 81 I C 0.065 176.201 176.117 0.032 0.000 1.054 81 I CA -0.726 60.587 61.300 0.022 0.000 1.117 81 I CB 1.054 39.067 38.000 0.022 0.000 1.217 81 I HN 0.874 nan 8.210 nan 0.000 0.469 82 E N 4.901 125.120 120.200 0.031 0.000 2.435 82 E HA 0.546 4.896 4.350 -0.000 0.000 0.254 82 E C 0.100 176.719 176.600 0.031 0.000 1.289 82 E CA -0.769 55.649 56.400 0.029 0.000 0.983 82 E CB 0.733 30.449 29.700 0.028 0.000 1.010 82 E HN 0.661 nan 8.360 nan 0.000 0.509 83 A N 0.285 123.121 122.820 0.026 0.000 2.313 83 A HA 0.227 4.547 4.320 -0.000 0.000 0.261 83 A C 0.185 177.784 177.584 0.025 0.000 1.090 83 A CA -0.204 51.848 52.037 0.025 0.000 0.807 83 A CB 0.228 19.240 19.000 0.020 0.000 1.055 83 A HN 0.728 nan 8.150 nan 0.000 0.492 84 E N 0.000 120.214 120.200 0.023 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.413 56.400 0.021 0.000 0.976 84 E CB 0.000 29.714 29.700 0.023 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440