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 1vow_1_H DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG KAGATGG 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.861 174.900 -0.064 0.000 0.946 5 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 6 K N -0.441 119.901 120.400 -0.097 0.000 2.213 6 K HA 0.868 5.188 4.320 0.000 0.000 0.254 6 K C 0.248 176.814 176.600 -0.057 0.000 1.062 6 K CA -0.601 55.647 56.287 -0.065 0.000 0.884 6 K CB 2.132 34.592 32.500 -0.067 0.000 1.437 6 K HN 0.655 nan 8.250 nan 0.000 0.464 7 Q N -1.531 118.243 119.800 -0.043 0.000 2.013 7 Q HA 0.137 4.477 4.340 0.000 0.000 0.158 7 Q C -2.222 173.760 176.000 -0.031 0.000 0.689 7 Q CA -0.165 55.617 55.803 -0.035 0.000 0.835 7 Q CB 0.065 28.792 28.738 -0.019 0.000 1.165 7 Q HN 0.516 nan 8.270 nan 0.000 0.343 8 P HA 0.195 nan 4.420 nan 0.000 0.270 8 P C -0.558 176.727 177.300 -0.024 0.000 1.221 8 P CA 0.560 63.647 63.100 -0.022 0.000 0.788 8 P CB 0.539 32.228 31.700 -0.018 0.000 0.904 9 I N -0.944 119.614 120.570 -0.020 0.000 3.068 9 I HA 0.542 4.712 4.170 0.000 0.000 0.318 9 I C -1.829 174.278 176.117 -0.016 0.000 1.567 9 I CA -0.918 60.370 61.300 -0.019 0.000 0.922 9 I CB 0.897 38.885 38.000 -0.021 0.000 1.276 9 I HN 0.298 nan 8.210 nan 0.000 0.528 10 A N 1.909 124.721 122.820 -0.014 0.000 2.466 10 A HA 0.822 5.142 4.320 0.000 0.000 0.291 10 A C -1.639 175.939 177.584 -0.010 0.000 1.234 10 A CA -0.335 51.694 52.037 -0.012 0.000 0.752 10 A CB 1.087 20.079 19.000 -0.013 0.000 1.153 10 A HN 1.424 nan 8.150 nan 0.000 0.458 11 V N 4.902 124.811 119.914 -0.009 0.000 2.915 11 V HA 0.548 4.668 4.120 0.000 0.000 0.282 11 V C -2.378 173.712 176.094 -0.005 0.000 1.445 11 V CA -1.037 61.260 62.300 -0.006 0.000 0.953 11 V CB 2.078 33.898 31.823 -0.004 0.000 1.140 11 V HN 0.885 nan 8.190 nan 0.000 0.440 12 P HA 0.208 nan 4.420 nan 0.000 0.339 12 P C -0.130 177.169 177.300 -0.001 0.000 1.413 12 P CA -0.058 63.041 63.100 -0.003 0.000 0.833 12 P CB 0.485 32.185 31.700 -0.001 0.000 2.004 13 S N -0.894 114.806 115.700 0.000 0.000 2.457 13 S HA 0.545 5.015 4.470 0.000 0.000 0.216 13 S C -0.061 174.542 174.600 0.004 0.000 1.392 13 S CA -0.181 58.020 58.200 0.001 0.000 1.102 13 S CB -1.410 61.790 63.200 0.001 0.000 1.114 13 S HN 0.748 nan 8.310 nan 0.000 0.484 14 G N 2.170 110.974 108.800 0.006 0.000 4.485 14 G HA2 0.490 4.450 3.960 0.000 0.000 0.238 14 G HA3 0.490 4.450 3.960 0.000 0.000 0.238 14 G C -1.162 173.746 174.900 0.013 0.000 1.216 14 G CA -0.082 45.024 45.100 0.010 0.000 0.611 14 G HN 0.975 nan 8.290 nan 0.000 0.422 15 V N -0.231 119.691 119.914 0.013 0.000 3.088 15 V HA 0.787 4.907 4.120 0.000 0.000 0.272 15 V C -1.575 174.528 176.094 0.016 0.000 1.611 15 V CA -0.305 62.005 62.300 0.016 0.000 0.990 15 V CB 2.058 33.889 31.823 0.014 0.000 1.234 15 V HN 0.439 nan 8.190 nan 0.000 0.453 16 T N 4.067 118.636 114.554 0.025 0.000 2.952 16 T HA 0.623 4.973 4.350 0.000 0.000 0.305 16 T C -1.236 173.492 174.700 0.048 0.000 1.064 16 T CA -0.284 61.834 62.100 0.029 0.000 1.008 16 T CB 1.725 70.613 68.868 0.032 0.000 1.078 16 T HN 0.991 nan 8.240 nan 0.000 0.459 17 V N 3.126 123.069 119.914 0.048 0.000 2.769 17 V HA 0.529 4.649 4.120 0.000 0.000 0.312 17 V C 0.158 176.358 176.094 0.177 0.000 1.058 17 V CA -0.706 61.649 62.300 0.092 0.000 0.952 17 V CB 1.653 33.461 31.823 -0.025 0.000 1.019 17 V HN 0.951 nan 8.190 nan 0.000 0.445 18 N N 2.820 121.738 118.700 0.363 0.000 2.285 18 N HA 0.621 5.361 4.740 0.000 0.000 0.278 18 N C -0.400 175.391 175.510 0.469 0.000 1.289 18 N CA 0.030 53.283 53.050 0.339 0.000 0.934 18 N CB 0.297 38.899 38.487 0.193 0.000 1.048 18 N HN 0.903 nan 8.380 nan 0.000 0.499 19 A N 0.283 123.279 122.820 0.293 0.000 2.778 19 A HA 0.156 4.476 4.320 0.000 0.000 0.249 19 A C -1.185 176.421 177.584 0.037 0.000 1.317 19 A CA -0.362 51.854 52.037 0.298 0.000 1.170 19 A CB -0.123 18.988 19.000 0.184 0.000 1.341 19 A HN 0.516 nan 8.150 nan 0.000 0.785 20 Q N 0.755 120.435 119.800 -0.199 0.000 3.412 20 Q HA 0.260 4.600 4.340 0.000 0.000 0.219 20 Q C -0.923 174.931 176.000 -0.242 0.000 0.913 20 Q CA -0.539 55.153 55.803 -0.185 0.000 0.722 20 Q CB 0.943 29.585 28.738 -0.161 0.000 1.385 20 Q HN 0.595 nan 8.270 nan 0.000 0.461 21 D N 0.981 121.310 120.400 -0.117 0.000 2.845 21 D HA -0.271 4.369 4.640 0.000 0.000 0.229 21 D C 0.935 177.192 176.300 -0.072 0.000 1.170 21 D CA 2.219 56.185 54.000 -0.057 0.000 0.717 21 D CB -0.574 40.205 40.800 -0.036 0.000 1.073 21 D HN 0.970 nan 8.370 nan 0.000 0.424 22 G N -2.998 105.642 108.800 -0.267 0.000 2.380 22 G HA2 -0.217 3.743 3.960 0.000 0.000 0.197 22 G HA3 -0.217 3.743 3.960 0.000 0.000 0.197 22 G C 0.246 174.888 174.900 -0.431 0.000 1.001 22 G CA -0.221 44.818 45.100 -0.103 0.000 0.668 22 G HN 0.515 nan 8.290 nan 0.000 0.483 23 V N 2.378 121.922 119.914 -0.616 0.000 2.446 23 V HA 0.603 4.723 4.120 0.000 0.000 0.276 23 V C 0.855 176.544 176.094 -0.675 0.000 1.030 23 V CA 0.826 62.878 62.300 -0.413 0.000 1.033 23 V CB 0.450 32.122 31.823 -0.252 0.000 0.993 23 V HN 0.272 nan 8.190 nan 0.000 0.477 24 F N 1.202 121.220 119.950 0.112 0.000 1.855 24 F HA 0.401 4.928 4.527 0.000 0.000 0.228 24 F C 0.738 176.579 175.800 0.068 0.000 1.236 24 F CA -0.717 57.338 58.000 0.091 0.000 1.308 24 F CB -0.635 38.437 39.000 0.121 0.000 1.877 24 F HN 0.300 nan 8.300 nan 0.000 0.272 25 K N 0.239 120.824 120.400 0.307 0.000 5.226 25 K HA -0.047 4.272 4.320 0.000 0.000 0.572 25 K C -0.637 176.041 176.600 0.131 0.000 2.579 25 K CA 0.425 56.812 56.287 0.168 0.000 2.030 25 K CB -0.829 31.733 32.500 0.103 0.000 2.527 25 K HN 0.226 nan 8.250 nan 0.000 0.150 26 V N -1.315 118.651 119.914 0.087 0.000 3.513 26 V HA 0.573 4.693 4.120 0.000 0.000 0.297 26 V C 0.686 176.810 176.094 0.051 0.000 1.058 26 V CA 0.076 62.413 62.300 0.062 0.000 1.003 26 V CB 1.592 33.444 31.823 0.048 0.000 1.236 26 V HN 0.900 nan 8.190 nan 0.000 0.436 27 K N -0.902 119.522 120.400 0.040 0.000 2.744 27 K HA 0.330 4.650 4.320 0.000 0.000 0.165 27 K C 0.539 177.156 176.600 0.028 0.000 1.171 27 K CA 0.466 56.773 56.287 0.033 0.000 1.150 27 K CB 0.283 32.804 32.500 0.034 0.000 0.862 27 K HN 1.057 nan 8.250 nan 0.000 0.460 28 G N 1.424 110.241 108.800 0.029 0.000 2.580 28 G HA2 0.154 4.114 3.960 0.000 0.000 0.225 28 G HA3 0.154 4.114 3.960 0.000 0.000 0.225 28 G C -2.142 172.775 174.900 0.028 0.000 1.521 28 G CA -0.540 44.577 45.100 0.028 0.000 1.068 28 G HN 0.102 nan 8.290 nan 0.000 0.564 29 P HA 0.180 nan 4.420 nan 0.000 0.264 29 P C -0.887 176.435 177.300 0.036 0.000 1.537 29 P CA 0.011 63.133 63.100 0.037 0.000 1.189 29 P CB 0.136 31.865 31.700 0.047 0.000 1.687 30 K N 1.622 122.034 120.400 0.021 0.000 6.692 30 K HA -0.114 4.206 4.320 0.000 0.000 0.775 30 K C 0.622 177.223 176.600 0.002 0.000 2.128 30 K CA 1.061 57.351 56.287 0.005 0.000 1.684 30 K CB -1.763 30.733 32.500 -0.007 0.000 1.997 30 K HN 0.687 nan 8.250 nan 0.000 0.306 31 G N 1.864 110.666 108.800 0.002 0.000 3.686 31 G HA2 0.088 4.048 3.960 0.000 0.000 0.132 31 G HA3 0.088 4.048 3.960 0.000 0.000 0.132 31 G C -0.350 174.554 174.900 0.007 0.000 1.319 31 G CA 0.542 45.645 45.100 0.005 0.000 1.060 31 G HN 0.695 nan 8.290 nan 0.000 0.487 32 E N 1.272 121.483 120.200 0.019 0.000 2.238 32 E HA -0.225 4.125 4.350 0.000 0.000 0.219 32 E C 0.135 176.749 176.600 0.023 0.000 1.275 32 E CA 0.035 56.449 56.400 0.023 0.000 0.714 32 E CB -1.728 27.980 29.700 0.013 0.000 1.154 32 E HN 0.291 nan 8.360 nan 0.000 0.363 33 L N 1.635 122.877 121.223 0.032 0.000 2.543 33 L HA 0.033 4.373 4.340 0.000 0.000 0.285 33 L C 0.365 177.257 176.870 0.036 0.000 1.236 33 L CA 1.348 56.206 54.840 0.031 0.000 0.871 33 L CB 0.391 42.479 42.059 0.048 0.000 1.121 33 L HN 0.411 nan 8.230 nan 0.000 0.501 34 T N 5.206 119.768 114.554 0.012 0.000 2.834 34 T HA 0.277 4.627 4.350 0.000 0.000 0.298 34 T C 1.366 176.062 174.700 -0.007 0.000 0.966 34 T CA -0.304 61.793 62.100 -0.005 0.000 1.141 34 T CB 0.888 69.739 68.868 -0.028 0.000 0.905 34 T HN 0.557 nan 8.240 nan 0.000 0.535 35 V N 1.792 121.707 119.914 0.002 0.000 2.627 35 V HA 0.300 4.420 4.120 0.000 0.000 0.239 35 V C -2.095 173.763 176.094 -0.393 0.000 1.077 35 V CA -0.618 61.670 62.300 -0.020 0.000 1.103 35 V CB -2.083 29.938 31.823 0.329 0.000 0.802 35 V HN 0.600 nan 8.190 nan 0.000 0.482 36 P HA -0.193 nan 4.420 nan 0.000 0.218 36 P C -1.384 175.589 177.300 -0.544 0.000 1.008 36 P CA 1.367 64.300 63.100 -0.279 0.000 0.795 36 P CB -0.745 30.834 31.700 -0.201 0.000 0.655 37 Y N 0.784 121.107 120.300 0.038 0.000 2.570 37 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 37 Y C 1.850 177.766 175.900 0.025 0.000 1.014 37 Y CA -0.770 57.369 58.100 0.064 0.000 1.063 37 Y CB 1.238 39.799 38.460 0.168 0.000 1.272 37 Y HN 0.172 nan 8.280 nan 0.000 0.477 38 N N -0.466 118.354 118.700 0.199 0.000 2.062 38 N HA -0.107 4.633 4.740 0.000 0.000 0.221 38 N C 0.675 176.232 175.510 0.078 0.000 1.230 38 N CA 1.515 54.622 53.050 0.096 0.000 0.958 38 N CB -0.063 38.464 38.487 0.066 0.000 1.021 38 N HN 0.666 nan 8.380 nan 0.000 0.400 39 T N -1.397 113.190 114.554 0.056 0.000 3.200 39 T HA 0.097 4.447 4.350 0.000 0.000 0.259 39 T C 0.347 175.072 174.700 0.041 0.000 0.855 39 T CA -0.226 61.901 62.100 0.045 0.000 0.865 39 T CB 0.069 68.955 68.868 0.029 0.000 1.270 39 T HN 0.138 nan 8.240 nan 0.000 0.563 40 E N 0.682 120.897 120.200 0.024 0.000 2.478 40 E HA 0.234 4.584 4.350 0.000 0.000 0.194 40 E C -0.194 176.387 176.600 -0.030 0.000 1.045 40 E CA 0.242 56.658 56.400 0.026 0.000 0.868 40 E CB 0.562 30.268 29.700 0.010 0.000 0.885 40 E HN 0.340 nan 8.360 nan 0.000 0.505 41 L N 0.120 121.319 121.223 -0.039 0.000 2.385 41 L HA 0.297 4.637 4.340 0.000 0.000 0.273 41 L C 0.493 177.389 176.870 0.043 0.000 0.990 41 L CA 0.094 54.897 54.840 -0.062 0.000 0.821 41 L CB 1.958 43.957 42.059 -0.100 0.000 1.279 41 L HN -0.108 nan 8.230 nan 0.000 0.412 42 T N 0.459 115.036 114.554 0.038 0.000 3.550 42 T HA 0.280 4.630 4.350 0.000 0.000 0.186 42 T C -0.220 174.512 174.700 0.053 0.000 0.864 42 T CA 0.277 62.455 62.100 0.130 0.000 0.981 42 T CB 0.517 69.476 68.868 0.151 0.000 1.099 42 T HN 0.218 nan 8.240 nan 0.000 0.308 43 V N 1.974 121.904 119.914 0.026 0.000 3.598 43 V HA -0.115 4.005 4.120 0.000 0.000 0.514 43 V C -0.286 175.798 176.094 -0.017 0.000 0.682 43 V CA 0.046 62.323 62.300 -0.038 0.000 2.068 43 V CB -0.352 31.398 31.823 -0.123 0.000 2.488 43 V HN 0.785 nan 8.190 nan 0.000 0.512 44 R N 1.872 122.365 120.500 -0.012 0.000 2.854 44 R HA 0.594 4.934 4.340 0.000 0.000 0.271 44 R C -0.119 176.164 176.300 -0.029 0.000 0.996 44 R CA -0.815 55.297 56.100 0.021 0.000 0.961 44 R CB 1.794 32.123 30.300 0.048 0.000 1.182 44 R HN 0.868 nan 8.270 nan 0.000 0.479 45 Q N 0.851 120.642 119.800 -0.016 0.000 2.432 45 Q HA -0.058 4.282 4.340 0.000 0.000 0.264 45 Q C -0.688 175.304 176.000 -0.014 0.000 1.035 45 Q CA 0.839 56.625 55.803 -0.028 0.000 0.908 45 Q CB 0.753 29.488 28.738 -0.005 0.000 1.280 45 Q HN 0.655 nan 8.270 nan 0.000 0.455 46 D N 0.651 121.040 120.400 -0.018 0.000 2.594 46 D HA 0.325 4.965 4.640 0.000 0.000 0.256 46 D C -0.343 175.951 176.300 -0.009 0.000 1.393 46 D CA 0.838 54.831 54.000 -0.011 0.000 0.797 46 D CB 0.350 41.142 40.800 -0.015 0.000 1.110 46 D HN 0.783 nan 8.370 nan 0.000 0.495 47 G N 0.413 109.208 108.800 -0.009 0.000 2.318 47 G HA2 -0.219 3.741 3.960 0.000 0.000 0.367 47 G HA3 -0.219 3.741 3.960 0.000 0.000 0.367 47 G C 0.271 175.166 174.900 -0.009 0.000 1.260 47 G CA -0.140 44.956 45.100 -0.006 0.000 1.055 47 G HN 0.051 nan 8.290 nan 0.000 0.484 48 D N -0.118 120.278 120.400 -0.007 0.000 2.265 48 D HA 0.019 4.659 4.640 0.000 0.000 0.208 48 D C 1.322 177.615 176.300 -0.012 0.000 0.977 48 D CA 1.905 55.900 54.000 -0.008 0.000 0.871 48 D CB 0.171 40.968 40.800 -0.006 0.000 0.925 48 D HN 0.381 nan 8.370 nan 0.000 0.485 49 Q N -0.500 119.291 119.800 -0.014 0.000 2.293 49 Q HA 0.435 4.775 4.340 0.000 0.000 0.216 49 Q C -0.040 175.946 176.000 -0.025 0.000 1.003 49 Q CA -0.712 55.081 55.803 -0.018 0.000 0.995 49 Q CB 1.116 29.845 28.738 -0.015 0.000 1.172 49 Q HN 0.041 nan 8.270 nan 0.000 0.518 50 L N -0.396 120.810 121.223 -0.028 0.000 2.171 50 L HA 0.604 4.944 4.340 0.000 0.000 0.253 50 L C -0.289 176.566 176.870 -0.025 0.000 1.054 50 L CA -0.631 54.187 54.840 -0.037 0.000 0.927 50 L CB 0.383 42.410 42.059 -0.053 0.000 1.513 50 L HN 0.472 nan 8.230 nan 0.000 0.471 51 L N -1.167 120.042 121.223 -0.023 0.000 2.332 51 L HA 0.744 5.084 4.340 0.000 0.000 0.242 51 L C -0.773 176.108 176.870 0.018 0.000 1.127 51 L CA -0.691 54.145 54.840 -0.007 0.000 0.948 51 L CB 1.985 44.038 42.059 -0.010 0.000 1.553 51 L HN 0.234 nan 8.230 nan 0.000 0.419 52 V N 0.458 120.392 119.914 0.034 0.000 2.914 52 V HA 0.832 4.952 4.120 0.000 0.000 0.314 52 V C -1.457 174.654 176.094 0.028 0.000 1.084 52 V CA -0.223 62.134 62.300 0.094 0.000 0.963 52 V CB 1.892 33.782 31.823 0.111 0.000 1.025 52 V HN 0.850 nan 8.190 nan 0.000 0.432 53 E N 5.056 125.238 120.200 -0.029 0.000 2.410 53 E HA 0.634 4.984 4.350 0.000 0.000 0.269 53 E C -1.091 175.371 176.600 -0.230 0.000 0.937 53 E CA -1.354 54.975 56.400 -0.118 0.000 0.793 53 E CB 2.150 31.788 29.700 -0.103 0.000 1.314 53 E HN 0.599 nan 8.360 nan 0.000 0.447 54 R N 0.747 121.092 120.500 -0.257 0.000 2.891 54 R HA 0.324 4.664 4.340 0.000 0.000 0.202 54 R C -2.450 173.613 176.300 -0.395 0.000 1.510 54 R CA -0.466 55.373 56.100 -0.435 0.000 1.294 54 R CB 0.123 30.273 30.300 -0.250 0.000 1.556 54 R HN 0.369 nan 8.270 nan 0.000 0.694 55 P HA 0.133 nan 4.420 nan 0.000 0.247 55 P C -0.998 176.189 177.300 -0.189 0.000 1.225 55 P CA 0.409 63.392 63.100 -0.195 0.000 0.768 55 P CB 0.578 32.242 31.700 -0.060 0.000 1.020 56 S N 0.120 115.621 115.700 -0.332 0.000 2.590 56 S HA 0.238 4.708 4.470 0.000 0.000 0.286 56 S C -1.218 173.282 174.600 -0.166 0.000 1.147 56 S CA -0.987 57.111 58.200 -0.170 0.000 0.963 56 S CB 0.221 63.404 63.200 -0.028 0.000 1.124 56 S HN 0.082 nan 8.310 nan 0.000 0.458 57 D N 4.254 124.600 120.400 -0.090 0.000 2.341 57 D HA 0.541 5.181 4.640 0.000 0.000 0.235 57 D C 0.944 177.240 176.300 -0.007 0.000 1.265 57 D CA 0.624 54.593 54.000 -0.051 0.000 0.888 57 D CB 0.385 41.166 40.800 -0.032 0.000 1.192 57 D HN 1.465 nan 8.370 nan 0.000 0.462 58 A N 0.194 123.018 122.820 0.007 0.000 6.086 58 A HA -0.197 4.123 4.320 0.000 0.000 0.252 58 A C 0.049 177.667 177.584 0.057 0.000 2.197 58 A CA 0.510 52.564 52.037 0.029 0.000 0.706 58 A CB -1.448 17.567 19.000 0.025 0.000 1.023 58 A HN 0.737 nan 8.150 nan 0.000 0.358 59 Q N 0.365 120.198 119.800 0.054 0.000 2.489 59 Q HA 0.302 4.642 4.340 0.000 0.000 0.231 59 Q C 0.293 176.340 176.000 0.079 0.000 1.273 59 Q CA 0.621 56.462 55.803 0.062 0.000 0.898 59 Q CB 0.352 29.115 28.738 0.042 0.000 1.545 59 Q HN 0.542 nan 8.270 nan 0.000 0.538 60 K N 0.426 120.903 120.400 0.128 0.000 2.504 60 K HA 0.058 4.378 4.320 0.000 0.000 0.189 60 K C -0.178 176.523 176.600 0.168 0.000 1.803 60 K CA 0.181 56.562 56.287 0.157 0.000 1.040 60 K CB 0.699 33.331 32.500 0.219 0.000 1.587 60 K HN 0.359 nan 8.250 nan 0.000 0.584 61 H N -0.272 118.819 119.070 0.035 0.000 2.907 61 H HA 0.353 4.909 4.556 0.000 0.000 0.233 61 H C -0.382 175.026 175.328 0.135 0.000 1.285 61 H CA -0.192 55.892 56.048 0.060 0.000 0.981 61 H CB 0.652 30.394 29.762 -0.034 0.000 2.255 61 H HN -0.198 nan 8.280 nan 0.000 0.601 62 R N 0.296 120.893 120.500 0.161 0.000 2.583 62 R HA 0.567 4.907 4.340 0.000 0.000 0.282 62 R C -0.053 176.289 176.300 0.069 0.000 1.288 62 R CA 0.485 56.655 56.100 0.116 0.000 1.415 62 R CB 0.611 30.969 30.300 0.097 0.000 1.331 62 R HN 0.319 nan 8.270 nan 0.000 0.719 63 A N -0.625 122.232 122.820 0.060 0.000 2.011 63 A HA 0.173 4.493 4.320 0.000 0.000 0.170 63 A C 0.388 177.996 177.584 0.039 0.000 1.938 63 A CA -0.002 52.058 52.037 0.038 0.000 1.498 63 A CB 0.536 19.554 19.000 0.030 0.000 1.619 63 A HN 0.109 nan 8.150 nan 0.000 0.343 64 L N 0.784 122.035 121.223 0.047 0.000 3.016 64 L HA 0.391 4.731 4.340 0.000 0.000 0.267 64 L C -0.047 176.892 176.870 0.115 0.000 1.182 64 L CA 0.788 55.665 54.840 0.061 0.000 0.997 64 L CB -0.134 41.940 42.059 0.024 0.000 1.354 64 L HN 0.643 nan 8.230 nan 0.000 0.569 65 H N -1.092 117.973 119.070 -0.008 0.000 3.060 65 H HA 0.441 4.997 4.556 0.000 0.000 0.330 65 H C 0.160 175.505 175.328 0.027 0.000 1.305 65 H CA 0.725 56.776 56.048 0.005 0.000 1.209 65 H CB 2.285 32.051 29.762 0.006 0.000 1.913 65 H HN 0.003 nan 8.280 nan 0.000 0.534 66 G N 2.006 110.449 108.800 -0.595 0.000 2.164 66 G HA2 -0.120 3.840 3.960 0.000 0.000 0.154 66 G HA3 -0.120 3.840 3.960 0.000 0.000 0.154 66 G C -0.467 174.291 174.900 -0.236 0.000 1.014 66 G CA 0.073 44.989 45.100 -0.306 0.000 0.683 66 G HN 0.800 nan 8.290 nan 0.000 0.500 67 L N 0.811 121.859 121.223 -0.291 0.000 2.310 67 L HA 0.409 4.749 4.340 0.000 0.000 0.266 67 L C 1.031 177.821 176.870 -0.134 0.000 1.432 67 L CA 0.999 55.744 54.840 -0.159 0.000 0.696 67 L CB -0.242 41.768 42.059 -0.081 0.000 0.898 67 L HN 0.431 nan 8.230 nan 0.000 0.534 68 T N -3.813 110.627 114.554 -0.191 0.000 3.026 68 T HA 0.216 4.566 4.350 0.000 0.000 0.245 68 T C 1.406 176.054 174.700 -0.086 0.000 1.004 68 T CA -0.113 61.923 62.100 -0.106 0.000 1.069 68 T CB -0.010 68.800 68.868 -0.097 0.000 1.005 68 T HN 0.213 nan 8.240 nan 0.000 0.472 69 R N 1.610 122.047 120.500 -0.104 0.000 2.346 69 R HA 0.244 4.584 4.340 0.000 0.000 0.225 69 R C 0.909 177.176 176.300 -0.055 0.000 0.987 69 R CA 0.382 56.436 56.100 -0.077 0.000 1.106 69 R CB -0.380 29.876 30.300 -0.073 0.000 1.090 69 R HN 0.480 nan 8.270 nan 0.000 0.502 70 T N -0.182 114.342 114.554 -0.049 0.000 3.044 70 T HA 0.112 4.462 4.350 0.000 0.000 0.237 70 T C 1.766 176.459 174.700 -0.011 0.000 1.001 70 T CA 0.020 62.101 62.100 -0.033 0.000 1.160 70 T CB 0.083 68.928 68.868 -0.038 0.000 0.889 70 T HN 0.127 nan 8.240 nan 0.000 0.442 71 L N 2.050 123.275 121.223 0.005 0.000 2.549 71 L HA -0.054 4.286 4.340 0.000 0.000 0.230 71 L C 2.321 179.208 176.870 0.030 0.000 1.162 71 L CA 0.304 55.160 54.840 0.027 0.000 0.834 71 L CB -0.675 41.422 42.059 0.063 0.000 0.947 71 L HN 0.144 nan 8.230 nan 0.000 0.452 72 V N 0.047 119.969 119.914 0.013 0.000 2.392 72 V HA -0.330 3.790 4.120 0.000 0.000 0.249 72 V C 2.777 178.879 176.094 0.013 0.000 1.059 72 V CA 1.737 64.042 62.300 0.010 0.000 1.051 72 V CB -0.906 30.909 31.823 -0.013 0.000 0.658 72 V HN 0.556 nan 8.190 nan 0.000 0.455 73 A N 0.741 123.565 122.820 0.007 0.000 1.948 73 A HA -0.332 3.988 4.320 0.000 0.000 0.220 73 A C 2.060 179.655 177.584 0.019 0.000 1.177 73 A CA 2.371 54.414 52.037 0.010 0.000 0.636 73 A CB -0.967 18.034 19.000 0.002 0.000 0.815 73 A HN 0.621 nan 8.150 nan 0.000 0.449 74 N N -0.221 118.491 118.700 0.019 0.000 2.334 74 N HA -0.075 4.665 4.740 0.000 0.000 0.187 74 N C 1.273 176.798 175.510 0.025 0.000 1.016 74 N CA 1.725 54.787 53.050 0.020 0.000 0.879 74 N CB -0.216 38.282 38.487 0.018 0.000 0.965 74 N HN 0.412 nan 8.380 nan 0.000 0.438 75 A N -1.317 121.521 122.820 0.031 0.000 2.229 75 A HA 0.248 4.568 4.320 0.000 0.000 0.211 75 A C 2.064 179.673 177.584 0.042 0.000 1.193 75 A CA -0.002 52.056 52.037 0.035 0.000 0.879 75 A CB 0.019 19.042 19.000 0.039 0.000 0.911 75 A HN 0.116 nan 8.150 nan 0.000 0.492 76 V N 0.626 120.563 119.914 0.038 0.000 2.343 76 V HA -0.154 3.966 4.120 0.000 0.000 0.247 76 V C 0.914 177.047 176.094 0.066 0.000 1.051 76 V CA 1.532 63.855 62.300 0.038 0.000 1.036 76 V CB -0.648 31.188 31.823 0.022 0.000 0.654 76 V HN 0.383 nan 8.190 nan 0.000 0.451 77 K N 0.915 121.366 120.400 0.086 0.000 2.062 77 K HA 0.364 4.684 4.320 0.000 0.000 0.251 77 K C 0.821 177.584 176.600 0.272 0.000 1.113 77 K CA 0.899 57.288 56.287 0.169 0.000 1.096 77 K CB -0.244 32.353 32.500 0.162 0.000 1.099 77 K HN 0.452 nan 8.250 nan 0.000 0.350 78 G N 0.102 109.083 108.800 0.302 0.000 3.033 78 G HA2 -0.256 3.704 3.960 0.000 0.000 0.196 78 G HA3 -0.256 3.704 3.960 0.000 0.000 0.196 78 G C 0.733 175.737 174.900 0.172 0.000 1.078 78 G CA -0.078 45.231 45.100 0.348 0.000 0.805 78 G HN 0.379 nan 8.290 nan 0.000 0.472 79 V N 0.685 120.659 119.914 0.100 0.000 3.141 79 V HA 0.434 4.554 4.120 0.000 0.000 0.265 79 V C 1.689 177.814 176.094 0.051 0.000 1.126 79 V CA 3.294 65.632 62.300 0.063 0.000 1.141 79 V CB 0.738 32.588 31.823 0.044 0.000 0.743 79 V HN 1.119 nan 8.190 nan 0.000 0.492 80 S N -2.342 113.389 115.700 0.052 0.000 2.571 80 S HA 0.066 4.536 4.470 0.000 0.000 0.205 80 S C 0.433 175.034 174.600 0.002 0.000 0.865 80 S CA 0.281 58.495 58.200 0.023 0.000 1.315 80 S CB -0.505 62.703 63.200 0.013 0.000 0.952 80 S HN 0.638 nan 8.310 nan 0.000 0.363 81 D N 0.854 121.260 120.400 0.010 0.000 2.380 81 D HA 0.544 5.184 4.640 0.000 0.000 0.254 81 D C 0.690 176.930 176.300 -0.101 0.000 1.288 81 D CA 1.082 55.067 54.000 -0.025 0.000 1.008 81 D CB 0.809 41.611 40.800 0.003 0.000 1.099 81 D HN 0.441 nan 8.370 nan 0.000 0.537 82 G N -1.612 107.077 108.800 -0.185 0.000 2.753 82 G HA2 0.622 4.582 3.960 0.000 0.000 0.285 82 G HA3 0.622 4.582 3.960 0.000 0.000 0.285 82 G C -1.604 173.072 174.900 -0.373 0.000 1.344 82 G CA -0.542 44.264 45.100 -0.491 0.000 1.050 82 G HN 0.549 nan 8.290 nan 0.000 0.532 83 Y N -3.863 116.432 120.300 -0.009 0.000 2.604 83 Y HA 0.702 5.252 4.550 0.000 0.000 0.331 83 Y C 0.217 176.112 175.900 -0.009 0.000 1.158 83 Y CA -0.498 57.595 58.100 -0.013 0.000 1.056 83 Y CB 1.526 39.976 38.460 -0.016 0.000 1.330 83 Y HN 0.688 nan 8.280 nan 0.000 0.457 84 T N 0.679 115.320 114.554 0.145 0.000 3.739 84 T HA 0.146 4.496 4.350 0.000 0.000 0.306 84 T C -0.415 174.333 174.700 0.080 0.000 0.912 84 T CA 0.681 62.840 62.100 0.099 0.000 1.117 84 T CB -0.454 68.433 68.868 0.032 0.000 1.129 84 T HN 1.329 nan 8.240 nan 0.000 0.514 85 I N 1.908 122.515 120.570 0.061 0.000 4.803 85 I HA -0.180 3.990 4.170 0.000 0.000 0.126 85 I C -1.161 175.001 176.117 0.075 0.000 1.178 85 I CA 0.652 61.985 61.300 0.056 0.000 2.663 85 I CB -1.983 36.042 38.000 0.042 0.000 1.913 85 I HN 0.404 nan 8.210 nan 0.000 0.326 86 N N 5.985 124.733 118.700 0.079 0.000 2.407 86 N HA 0.814 5.554 4.740 0.000 0.000 0.277 86 N C -0.879 174.704 175.510 0.122 0.000 0.995 86 N CA -0.806 52.300 53.050 0.095 0.000 0.903 86 N CB 1.666 40.193 38.487 0.066 0.000 1.218 86 N HN 0.322 nan 8.380 nan 0.000 0.487 87 L N 1.440 122.760 121.223 0.162 0.000 2.277 87 L HA 0.565 4.905 4.340 0.000 0.000 0.254 87 L C -0.262 176.765 176.870 0.261 0.000 1.044 87 L CA -0.668 54.286 54.840 0.190 0.000 0.842 87 L CB 1.637 43.807 42.059 0.186 0.000 1.422 87 L HN 0.467 nan 8.230 nan 0.000 0.422 88 E N 0.090 120.452 120.200 0.270 0.000 2.404 88 E HA 0.842 5.192 4.350 0.000 0.000 0.264 88 E C -1.609 175.215 176.600 0.374 0.000 0.946 88 E CA -0.683 55.968 56.400 0.419 0.000 0.806 88 E CB 2.010 31.837 29.700 0.210 0.000 1.334 88 E HN 0.165 nan 8.360 nan 0.000 0.429 89 L N 0.539 122.006 121.223 0.407 0.000 2.612 89 L HA 0.415 4.755 4.340 0.000 0.000 0.256 89 L C -0.878 176.057 176.870 0.108 0.000 0.949 89 L CA -0.334 54.542 54.840 0.060 0.000 0.867 89 L CB 2.134 43.938 42.059 -0.425 0.000 1.417 89 L HN 0.541 nan 8.230 nan 0.000 0.414 90 R N 1.214 121.736 120.500 0.036 0.000 2.549 90 R HA 0.245 4.585 4.340 0.000 0.000 0.361 90 R C 0.518 176.847 176.300 0.049 0.000 0.969 90 R CA 0.214 56.357 56.100 0.071 0.000 1.158 90 R CB 1.283 31.647 30.300 0.107 0.000 1.456 90 R HN 0.705 nan 8.270 nan 0.000 0.540 91 G N 1.464 110.257 108.800 -0.013 0.000 2.741 91 G HA2 0.326 4.286 3.960 0.000 0.000 0.301 91 G HA3 0.326 4.286 3.960 0.000 0.000 0.301 91 G C 0.297 175.177 174.900 -0.033 0.000 0.834 91 G CA -0.052 45.036 45.100 -0.019 0.000 1.683 91 G HN -0.007 nan 8.290 nan 0.000 0.506 92 V N 1.399 121.314 119.914 0.001 0.000 5.406 92 V HA -0.065 4.055 4.120 0.000 0.000 0.323 92 V C 1.360 177.446 176.094 -0.013 0.000 0.668 92 V CA 1.165 63.460 62.300 -0.008 0.000 1.227 92 V CB -1.782 30.025 31.823 -0.028 0.000 1.455 92 V HN 2.442 nan 8.190 nan 0.000 0.456 93 G N 2.993 111.808 108.800 0.024 0.000 2.888 93 G HA2 -0.108 3.852 3.960 0.000 0.000 0.441 93 G HA3 -0.108 3.852 3.960 0.000 0.000 0.441 93 G C -0.756 174.199 174.900 0.092 0.000 1.461 93 G CA 0.185 45.319 45.100 0.058 0.000 0.897 93 G HN 1.988 nan 8.290 nan 0.000 0.547 94 F N 1.543 121.489 119.950 -0.006 0.000 2.959 94 F HA 0.605 5.132 4.527 -0.000 0.000 0.379 94 F C 0.130 175.923 175.800 -0.012 0.000 1.215 94 F CA -1.048 56.949 58.000 -0.005 0.000 1.190 94 F CB 0.751 39.754 39.000 0.006 0.000 1.574 94 F HN 0.445 nan 8.300 nan 0.000 0.575 95 R N 3.830 124.467 120.500 0.228 0.000 2.538 95 R HA 0.821 5.161 4.340 0.000 0.000 0.292 95 R C -1.523 174.816 176.300 0.066 0.000 1.008 95 R CA -0.984 55.203 56.100 0.145 0.000 0.896 95 R CB 1.818 32.153 30.300 0.060 0.000 1.187 95 R HN 0.525 nan 8.270 nan 0.000 0.440 96 A N 2.913 125.768 122.820 0.058 0.000 2.513 96 A HA 0.501 4.821 4.320 0.000 0.000 0.285 96 A C -1.009 176.520 177.584 -0.092 0.000 1.047 96 A CA -0.721 51.280 52.037 -0.059 0.000 0.864 96 A CB 1.334 20.288 19.000 -0.076 0.000 1.373 96 A HN 0.362 nan 8.150 nan 0.000 0.403 97 K N 1.350 121.672 120.400 -0.130 0.000 2.350 97 K HA 0.686 5.006 4.320 0.000 0.000 0.241 97 K C 0.555 177.062 176.600 -0.154 0.000 0.994 97 K CA -0.522 55.706 56.287 -0.100 0.000 0.839 97 K CB 1.938 34.410 32.500 -0.046 0.000 1.244 97 K HN 0.792 nan 8.250 nan 0.000 0.443 98 L N -1.911 119.268 121.223 -0.074 0.000 2.586 98 L HA 0.280 4.620 4.340 0.000 0.000 0.204 98 L C 1.044 177.913 176.870 -0.002 0.000 1.053 98 L CA 0.196 55.012 54.840 -0.040 0.000 0.856 98 L CB -0.416 41.687 42.059 0.073 0.000 1.192 98 L HN 0.718 nan 8.230 nan 0.000 0.484 99 T N -0.126 114.434 114.554 0.011 0.000 3.703 99 T HA -0.048 4.302 4.350 0.000 0.000 0.363 99 T C 0.644 175.356 174.700 0.020 0.000 0.761 99 T CA 1.550 63.658 62.100 0.013 0.000 1.855 99 T CB -1.455 67.414 68.868 0.002 0.000 1.827 99 T HN 1.393 nan 8.240 nan 0.000 0.732 100 G N 0.200 109.021 108.800 0.036 0.000 1.930 100 G HA2 0.118 4.078 3.960 0.000 0.000 0.054 100 G HA3 0.118 4.078 3.960 0.000 0.000 0.054 100 G C -0.828 174.110 174.900 0.062 0.000 0.902 100 G CA -0.063 45.061 45.100 0.039 0.000 1.168 100 G HN 0.534 nan 8.290 nan 0.000 0.383 101 K N 0.862 121.299 120.400 0.060 0.000 3.262 101 K HA 0.638 4.958 4.320 0.000 0.000 0.166 101 K C -0.636 176.012 176.600 0.080 0.000 1.091 101 K CA 0.373 56.715 56.287 0.090 0.000 0.798 101 K CB 1.564 34.104 32.500 0.068 0.000 0.953 101 K HN 1.299 nan 8.250 nan 0.000 0.588 102 A N 1.648 124.503 122.820 0.058 0.000 2.913 102 A HA 0.187 4.507 4.320 0.000 0.000 0.284 102 A C -1.058 176.490 177.584 -0.061 0.000 1.273 102 A CA -0.674 51.372 52.037 0.016 0.000 0.899 102 A CB 0.173 19.178 19.000 0.009 0.000 1.444 102 A HN 0.408 nan 8.150 nan 0.000 0.586 103 L N 0.816 121.943 121.223 -0.160 0.000 2.483 103 L HA 0.226 4.566 4.340 0.000 0.000 0.276 103 L C 1.566 178.321 176.870 -0.192 0.000 1.213 103 L CA 0.708 55.337 54.840 -0.352 0.000 0.843 103 L CB 0.653 42.200 42.059 -0.854 0.000 1.107 103 L HN 0.724 nan 8.230 nan 0.000 0.487 104 E N 3.507 123.608 120.200 -0.165 0.000 2.201 104 E HA 0.018 4.368 4.350 0.000 0.000 0.193 104 E C 0.011 176.551 176.600 -0.100 0.000 0.957 104 E CA 0.327 56.667 56.400 -0.100 0.000 0.858 104 E CB 0.309 29.965 29.700 -0.072 0.000 0.816 104 E HN 0.726 nan 8.360 nan 0.000 0.475 105 M N 1.193 120.718 119.600 -0.125 0.000 4.043 105 M HA -0.211 4.269 4.480 0.000 0.000 0.157 105 M C -1.225 175.017 176.300 -0.097 0.000 1.531 105 M CA 0.410 55.639 55.300 -0.118 0.000 1.096 105 M CB -1.465 31.064 32.600 -0.118 0.000 1.346 105 M HN -0.042 nan 8.290 nan 0.000 0.195 106 N N 4.376 123.026 118.700 -0.083 0.000 2.521 106 N HA 0.759 5.499 4.740 0.000 0.000 0.236 106 N C -0.668 174.790 175.510 -0.087 0.000 1.067 106 N CA -0.563 52.446 53.050 -0.068 0.000 0.939 106 N CB 1.036 39.501 38.487 -0.037 0.000 1.201 106 N HN 0.583 nan 8.380 nan 0.000 0.511 107 I N 0.833 121.332 120.570 -0.118 0.000 2.715 107 I HA 0.426 4.596 4.170 0.000 0.000 0.288 107 I C 0.659 176.642 176.117 -0.224 0.000 1.371 107 I CA 0.269 61.480 61.300 -0.148 0.000 1.056 107 I CB 0.964 38.867 38.000 -0.163 0.000 1.339 107 I HN 0.666 nan 8.210 nan 0.000 0.425 108 G N 7.693 116.387 108.800 -0.177 0.000 2.557 108 G HA2 -0.320 3.640 3.960 0.000 0.000 0.292 108 G HA3 -0.320 3.640 3.960 0.000 0.000 0.292 108 G C -0.480 174.349 174.900 -0.119 0.000 1.162 108 G CA 0.669 45.643 45.100 -0.209 0.000 0.964 108 G HN 1.126 nan 8.290 nan 0.000 0.541 109 Y N 0.392 120.704 120.300 0.020 0.000 2.301 109 Y HA 0.769 5.319 4.550 0.000 0.000 0.325 109 Y C 1.575 177.508 175.900 0.056 0.000 1.203 109 Y CA -0.246 57.877 58.100 0.040 0.000 1.255 109 Y CB 1.184 39.673 38.460 0.049 0.000 1.232 109 Y HN 0.269 nan 8.280 nan 0.000 0.501 110 S N -0.256 115.592 115.700 0.247 0.000 2.500 110 S HA -0.194 4.276 4.470 0.000 0.000 0.239 110 S C 0.329 175.036 174.600 0.178 0.000 0.989 110 S CA 0.789 59.080 58.200 0.152 0.000 0.951 110 S CB -0.906 62.351 63.200 0.095 0.000 0.759 110 S HN 0.798 nan 8.310 nan 0.000 0.523 111 H N 3.289 122.486 119.070 0.212 0.000 3.089 111 H HA 0.116 4.672 4.556 0.000 0.000 0.262 111 H C -1.105 174.368 175.328 0.241 0.000 1.160 111 H CA -1.709 54.433 56.048 0.155 0.000 1.482 111 H CB 0.498 30.258 29.762 -0.003 0.000 1.511 111 H HN 0.053 nan 8.280 nan 0.000 0.483 112 P HA -0.309 nan 4.420 nan 0.000 0.228 112 P C -0.316 177.088 177.300 0.172 0.000 0.821 112 P CA 1.259 64.414 63.100 0.091 0.000 1.093 112 P CB 0.048 31.744 31.700 -0.007 0.000 0.688 113 V N -1.221 118.786 119.914 0.156 0.000 3.457 113 V HA -0.151 3.969 4.120 0.000 0.000 0.472 113 V C 1.072 177.214 176.094 0.081 0.000 0.682 113 V CA 0.553 62.947 62.300 0.157 0.000 1.992 113 V CB -1.590 30.375 31.823 0.236 0.000 2.437 113 V HN 0.269 nan 8.190 nan 0.000 0.499 114 I N 4.512 125.114 120.570 0.053 0.000 4.323 114 I HA 0.362 4.532 4.170 0.000 0.000 0.328 114 I C 1.124 177.261 176.117 0.034 0.000 1.310 114 I CA 1.012 62.328 61.300 0.027 0.000 1.186 114 I CB -0.038 37.971 38.000 0.014 0.000 1.130 114 I HN 1.041 nan 8.210 nan 0.000 0.411 115 I N 0.803 121.402 120.570 0.049 0.000 9.107 115 I HA -0.320 3.850 4.170 0.000 0.000 0.126 115 I C -0.459 175.698 176.117 0.066 0.000 1.831 115 I CA 0.512 61.849 61.300 0.062 0.000 2.089 115 I CB -0.067 37.983 38.000 0.084 0.000 3.893 115 I HN 0.295 nan 8.210 nan 0.000 0.185 116 E N 4.725 124.971 120.200 0.075 0.000 2.267 116 E HA 0.563 4.913 4.350 0.000 0.000 0.248 116 E C -2.541 174.120 176.600 0.102 0.000 0.899 116 E CA -2.107 54.338 56.400 0.075 0.000 0.764 116 E CB 1.218 30.947 29.700 0.048 0.000 1.227 116 E HN 0.487 nan 8.360 nan 0.000 0.421 117 P HA 0.029 nan 4.420 nan 0.000 0.257 117 P C -2.471 174.875 177.300 0.078 0.000 1.189 117 P CA -0.515 62.708 63.100 0.205 0.000 0.780 117 P CB 0.144 32.085 31.700 0.402 0.000 0.772 118 P HA -0.038 nan 4.420 nan 0.000 0.274 118 P C 0.752 178.035 177.300 -0.028 0.000 1.264 118 P CA -0.112 62.980 63.100 -0.013 0.000 0.795 118 P CB 0.459 32.138 31.700 -0.035 0.000 1.064 119 A N 0.820 123.621 122.820 -0.032 0.000 1.848 119 A HA -0.112 4.208 4.320 0.000 0.000 0.211 119 A C 2.340 179.885 177.584 -0.066 0.000 1.225 119 A CA 2.327 54.342 52.037 -0.037 0.000 0.637 119 A CB -2.121 16.858 19.000 -0.036 0.000 0.867 119 A HN 0.610 nan 8.150 nan 0.000 0.463 120 G N -1.400 107.348 108.800 -0.087 0.000 2.485 120 G HA2 -0.033 3.927 3.960 0.000 0.000 0.221 120 G HA3 -0.033 3.927 3.960 0.000 0.000 0.221 120 G C 0.986 175.789 174.900 -0.161 0.000 1.115 120 G CA 1.407 46.432 45.100 -0.125 0.000 0.751 120 G HN 0.583 nan 8.290 nan 0.000 0.567 121 V N 0.305 120.110 119.914 -0.182 0.000 3.342 121 V HA 0.151 4.271 4.120 0.000 0.000 0.322 121 V C 1.941 177.777 176.094 -0.431 0.000 1.370 121 V CA 0.682 62.809 62.300 -0.288 0.000 1.170 121 V CB 0.049 31.701 31.823 -0.286 0.000 1.101 121 V HN 0.286 nan 8.190 nan 0.000 0.442 122 T N 1.888 116.310 114.554 -0.219 0.000 3.570 122 T HA 0.044 4.394 4.350 0.000 0.000 0.258 122 T C 0.223 174.982 174.700 0.098 0.000 1.178 122 T CA 0.303 62.355 62.100 -0.080 0.000 1.002 122 T CB -1.296 67.597 68.868 0.041 0.000 0.993 122 T HN 0.420 nan 8.240 nan 0.000 0.567 123 F N -1.930 118.031 119.950 0.018 0.000 2.176 123 F HA -0.202 4.325 4.527 -0.000 0.000 0.326 123 F C 0.967 176.783 175.800 0.027 0.000 1.164 123 F CA 0.150 58.168 58.000 0.030 0.000 0.945 123 F CB -1.395 37.625 39.000 0.034 0.000 4.064 123 F HN 0.064 nan 8.300 nan 0.000 0.208 124 A N 0.259 123.225 122.820 0.243 0.000 1.921 124 A HA 0.619 4.939 4.320 0.000 0.000 0.202 124 A C 1.340 178.997 177.584 0.122 0.000 1.721 124 A CA 0.981 53.102 52.037 0.140 0.000 1.025 124 A CB 0.261 19.322 19.000 0.102 0.000 1.060 124 A HN 1.783 nan 8.150 nan 0.000 0.535 125 V N -2.299 117.696 119.914 0.134 0.000 0.421 125 V HA -0.297 3.823 4.120 0.000 0.000 0.092 125 V C -0.634 175.490 176.094 0.050 0.000 2.626 125 V CA 1.495 63.849 62.300 0.091 0.000 3.755 125 V CB -2.967 28.892 31.823 0.060 0.000 1.021 125 V HN 0.392 nan 8.190 nan 0.000 1.073 126 P HA -0.264 nan 4.420 nan 0.000 0.255 126 P C 0.376 177.676 177.300 -0.001 0.000 0.764 126 P CA 2.451 65.562 63.100 0.018 0.000 1.053 126 P CB -0.173 31.539 31.700 0.019 0.000 0.811 127 E N -0.022 120.167 120.200 -0.019 0.000 2.217 127 E HA 0.050 4.400 4.350 0.000 0.000 0.279 127 E C -1.394 175.153 176.600 -0.088 0.000 1.068 127 E CA -1.230 55.137 56.400 -0.056 0.000 0.882 127 E CB 0.294 29.947 29.700 -0.078 0.000 1.039 127 E HN 0.371 nan 8.360 nan 0.000 0.418 128 P HA -0.143 nan 4.420 nan 0.000 0.215 128 P C 1.001 178.183 177.300 -0.197 0.000 1.157 128 P CA 1.118 64.185 63.100 -0.056 0.000 0.856 128 P CB 0.203 31.899 31.700 -0.006 0.000 0.786 129 T N 0.549 114.968 114.554 -0.226 0.000 2.869 129 T HA -0.147 4.203 4.350 0.000 0.000 0.270 129 T C 0.564 174.693 174.700 -0.951 0.000 1.082 129 T CA 1.346 63.248 62.100 -0.330 0.000 1.123 129 T CB -0.422 68.337 68.868 -0.182 0.000 0.856 129 T HN 0.318 nan 8.240 nan 0.000 0.499 130 R N -0.234 119.683 120.500 -0.972 0.000 2.924 130 R HA 0.466 4.806 4.340 0.000 0.000 0.233 130 R C -0.962 175.025 176.300 -0.522 0.000 1.685 130 R CA -0.568 54.807 56.100 -1.208 0.000 1.462 130 R CB -1.546 28.442 30.300 -0.521 0.000 1.542 130 R HN 0.062 nan 8.270 nan 0.000 0.667 131 I N 1.559 121.957 120.570 -0.287 0.000 3.229 131 I HA -0.172 3.998 4.170 0.000 0.000 0.341 131 I C -0.213 175.984 176.117 0.132 0.000 1.181 131 I CA 1.290 62.676 61.300 0.144 0.000 1.491 131 I CB 0.296 38.559 38.000 0.438 0.000 1.281 131 I HN 0.706 nan 8.210 nan 0.000 0.524 132 D N 6.191 126.665 120.400 0.124 0.000 2.391 132 D HA 0.617 5.257 4.640 0.000 0.000 0.245 132 D C -1.463 174.919 176.300 0.137 0.000 1.069 132 D CA -0.367 53.697 54.000 0.106 0.000 0.831 132 D CB 1.250 42.088 40.800 0.064 0.000 1.204 132 D HN 0.251 nan 8.370 nan 0.000 0.503 133 V N 2.897 122.875 119.914 0.107 0.000 2.577 133 V HA 0.299 4.419 4.120 0.000 0.000 0.303 133 V C 0.268 176.384 176.094 0.037 0.000 1.042 133 V CA -0.911 61.420 62.300 0.052 0.000 0.872 133 V CB 1.880 33.670 31.823 -0.054 0.000 0.998 133 V HN 0.658 nan 8.190 nan 0.000 0.423 134 S N 3.218 118.933 115.700 0.025 0.000 3.122 134 S HA 0.113 4.583 4.470 0.000 0.000 0.249 134 S C 1.143 175.678 174.600 -0.108 0.000 1.334 134 S CA 0.060 58.286 58.200 0.044 0.000 1.251 134 S CB -0.245 62.976 63.200 0.036 0.000 1.034 134 S HN 1.029 nan 8.310 nan 0.000 0.478 135 G N 2.310 111.062 108.800 -0.080 0.000 2.472 135 G HA2 0.171 4.131 3.960 0.000 0.000 0.291 135 G HA3 0.171 4.131 3.960 0.000 0.000 0.291 135 G C 0.455 175.243 174.900 -0.186 0.000 0.898 135 G CA -0.378 44.641 45.100 -0.135 0.000 1.645 135 G HN 0.765 nan 8.290 nan 0.000 0.459 136 I N -0.621 119.754 120.570 -0.324 0.000 3.595 136 I HA 0.410 4.580 4.170 0.000 0.000 0.336 136 I C -0.332 175.669 176.117 -0.194 0.000 1.402 136 I CA -0.595 60.462 61.300 -0.405 0.000 1.223 136 I CB 0.402 38.057 38.000 -0.574 0.000 1.455 136 I HN 0.084 nan 8.210 nan 0.000 0.456 137 D N 1.120 121.447 120.400 -0.122 0.000 2.929 137 D HA 0.097 4.737 4.640 0.000 0.000 0.291 137 D C 0.615 176.889 176.300 -0.044 0.000 1.086 137 D CA 0.250 54.203 54.000 -0.078 0.000 0.971 137 D CB 0.333 41.087 40.800 -0.077 0.000 1.275 137 D HN 0.043 nan 8.370 nan 0.000 0.469 138 K N 0.136 120.518 120.400 -0.031 0.000 3.209 138 K HA -0.246 4.074 4.320 0.000 0.000 0.289 138 K C 0.747 177.338 176.600 -0.016 0.000 1.191 138 K CA 0.847 57.127 56.287 -0.011 0.000 0.851 138 K CB -1.728 30.774 32.500 0.003 0.000 1.242 138 K HN 0.480 nan 8.250 nan 0.000 0.480 139 Q N -0.288 119.497 119.800 -0.025 0.000 2.459 139 Q HA 0.183 4.523 4.340 0.000 0.000 0.260 139 Q C 0.208 176.193 176.000 -0.025 0.000 0.828 139 Q CA -0.055 55.734 55.803 -0.023 0.000 0.987 139 Q CB 0.841 29.562 28.738 -0.027 0.000 1.216 139 Q HN 0.325 nan 8.270 nan 0.000 0.558 140 L N 2.370 123.572 121.223 -0.034 0.000 2.839 140 L HA 0.290 4.630 4.340 0.000 0.000 0.259 140 L C 0.574 177.419 176.870 -0.043 0.000 1.369 140 L CA -0.379 54.439 54.840 -0.037 0.000 0.845 140 L CB 1.378 43.408 42.059 -0.048 0.000 1.181 140 L HN 0.077 nan 8.230 nan 0.000 0.529 141 V N -3.665 116.232 119.914 -0.027 0.000 2.806 141 V HA 0.332 4.452 4.120 0.000 0.000 0.239 141 V C 1.829 177.920 176.094 -0.006 0.000 1.113 141 V CA 1.173 63.462 62.300 -0.019 0.000 1.137 141 V CB -0.198 31.621 31.823 -0.006 0.000 0.865 141 V HN 0.377 nan 8.190 nan 0.000 0.482 142 G N -1.122 107.674 108.800 -0.007 0.000 2.796 142 G HA2 0.005 3.965 3.960 0.000 0.000 0.210 142 G HA3 0.005 3.965 3.960 0.000 0.000 0.210 142 G C 1.428 176.333 174.900 0.009 0.000 1.146 142 G CA 0.669 45.769 45.100 0.000 0.000 0.779 142 G HN 0.475 nan 8.290 nan 0.000 0.535 143 Q N 0.471 120.272 119.800 0.001 0.000 2.083 143 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 143 Q C 2.765 178.773 176.000 0.012 0.000 0.969 143 Q CA 1.859 57.666 55.803 0.005 0.000 0.838 143 Q CB -0.086 28.650 28.738 -0.003 0.000 0.900 143 Q HN 0.408 nan 8.270 nan 0.000 0.436 144 V N -1.909 118.007 119.914 0.005 0.000 2.515 144 V HA -0.065 4.055 4.120 0.000 0.000 0.250 144 V C 2.127 178.243 176.094 0.036 0.000 1.058 144 V CA 1.521 63.829 62.300 0.013 0.000 1.064 144 V CB -1.296 30.513 31.823 -0.024 0.000 0.675 144 V HN 0.339 nan 8.190 nan 0.000 0.461 145 A N 0.706 123.548 122.820 0.037 0.000 1.972 145 A HA 0.185 4.505 4.320 0.000 0.000 0.219 145 A C 2.310 179.929 177.584 0.059 0.000 1.169 145 A CA 1.954 54.026 52.037 0.060 0.000 0.635 145 A CB -0.753 18.286 19.000 0.064 0.000 0.810 145 A HN 0.977 nan 8.150 nan 0.000 0.446 146 A N -0.673 122.174 122.820 0.045 0.000 2.238 146 A HA 0.098 4.418 4.320 0.000 0.000 0.210 146 A C 1.411 179.015 177.584 0.033 0.000 1.179 146 A CA 0.714 52.775 52.037 0.040 0.000 0.827 146 A CB -0.483 18.537 19.000 0.033 0.000 0.856 146 A HN 0.484 nan 8.150 nan 0.000 0.488 147 N N -0.098 118.623 118.700 0.035 0.000 2.635 147 N HA -0.065 4.675 4.740 0.000 0.000 0.191 147 N C 0.856 176.384 175.510 0.031 0.000 1.155 147 N CA 1.368 54.440 53.050 0.037 0.000 0.927 147 N CB 0.086 38.604 38.487 0.051 0.000 0.976 147 N HN 0.461 nan 8.380 nan 0.000 0.448 148 V N -3.139 116.789 119.914 0.023 0.000 2.915 148 V HA 0.502 4.622 4.120 0.000 0.000 0.364 148 V C -0.257 175.838 176.094 0.001 0.000 1.354 148 V CA -0.576 61.726 62.300 0.004 0.000 1.213 148 V CB 0.050 31.863 31.823 -0.016 0.000 1.268 148 V HN -0.087 nan 8.190 nan 0.000 0.557 149 R N 1.012 121.519 120.500 0.011 0.000 2.687 149 R HA 0.662 5.002 4.340 0.000 0.000 0.264 149 R C 0.002 176.310 176.300 0.013 0.000 1.715 149 R CA -0.058 56.048 56.100 0.010 0.000 1.633 149 R CB 1.055 31.366 30.300 0.018 0.000 1.353 149 R HN 0.278 nan 8.270 nan 0.000 0.653 150 K N -0.815 119.593 120.400 0.013 0.000 2.191 150 K HA 0.061 4.381 4.320 0.000 0.000 0.154 150 K C 0.137 176.750 176.600 0.021 0.000 1.928 150 K CA 0.896 57.193 56.287 0.016 0.000 1.002 150 K CB 0.406 32.918 32.500 0.019 0.000 1.876 150 K HN 0.138 nan 8.250 nan 0.000 0.477 151 V N -1.963 117.963 119.914 0.021 0.000 5.044 151 V HA 0.277 4.397 4.120 0.000 0.000 0.132 151 V C 1.079 177.187 176.094 0.024 0.000 1.180 151 V CA 0.274 62.594 62.300 0.033 0.000 1.156 151 V CB -0.255 31.596 31.823 0.047 0.000 1.523 151 V HN 0.037 nan 8.190 nan 0.000 0.618 152 R N 2.211 122.710 120.500 -0.001 0.000 2.362 152 R HA 0.183 4.523 4.340 0.000 0.000 0.204 152 R C 0.479 176.764 176.300 -0.026 0.000 1.088 152 R CA 0.106 56.189 56.100 -0.029 0.000 1.121 152 R CB -1.514 28.744 30.300 -0.070 0.000 0.954 152 R HN 0.591 nan 8.270 nan 0.000 0.478 153 K N 2.160 122.553 120.400 -0.011 0.000 2.454 153 K HA -0.115 4.205 4.320 0.000 0.000 0.261 153 K C -1.863 174.721 176.600 -0.026 0.000 1.053 153 K CA -0.163 56.114 56.287 -0.016 0.000 1.159 153 K CB -0.197 32.300 32.500 -0.006 0.000 0.786 153 K HN 0.215 nan 8.250 nan 0.000 0.485 154 P HA -0.075 nan 4.420 nan 0.000 0.267 154 P C -0.601 176.664 177.300 -0.058 0.000 1.200 154 P CA 0.108 63.170 63.100 -0.064 0.000 0.772 154 P CB 0.465 32.114 31.700 -0.084 0.000 0.855 155 D N 1.290 121.649 120.400 -0.068 0.000 2.455 155 D HA 0.064 4.704 4.640 0.000 0.000 0.241 155 D C 0.642 176.924 176.300 -0.031 0.000 1.138 155 D CA 0.245 54.253 54.000 0.013 0.000 0.877 155 D CB 0.638 41.466 40.800 0.047 0.000 1.187 155 D HN 0.288 nan 8.370 nan 0.000 0.451 156 A N 3.027 125.818 122.820 -0.049 0.000 2.426 156 A HA 0.085 4.405 4.320 0.000 0.000 0.247 156 A C -0.135 177.137 177.584 -0.520 0.000 1.389 156 A CA 0.339 52.206 52.037 -0.282 0.000 1.129 156 A CB -0.506 18.288 19.000 -0.344 0.000 0.928 156 A HN 0.509 nan 8.150 nan 0.000 0.557 157 Y N -0.829 119.429 120.300 -0.069 0.000 2.941 157 Y HA 0.196 4.746 4.550 -0.000 0.000 0.133 157 Y C 1.453 177.368 175.900 0.025 0.000 0.874 157 Y CA -0.194 57.918 58.100 0.020 0.000 1.843 157 Y CB -0.521 38.028 38.460 0.148 0.000 1.233 157 Y HN 0.495 nan 8.280 nan 0.000 0.325 158 H N 0.139 119.322 119.070 0.189 0.000 2.767 158 H HA 0.263 4.819 4.556 -0.000 0.000 0.380 158 H C 0.486 175.841 175.328 0.045 0.000 1.409 158 H CA 0.007 56.106 56.048 0.085 0.000 1.463 158 H CB -0.193 29.606 29.762 0.061 0.000 1.514 158 H HN 0.527 nan 8.280 nan 0.000 0.619 159 G N 1.471 110.322 108.800 0.084 0.000 3.343 159 G HA2 0.115 4.075 3.960 0.000 0.000 0.279 159 G HA3 0.115 4.075 3.960 0.000 0.000 0.279 159 G C 0.708 175.598 174.900 -0.016 0.000 0.919 159 G CA -0.725 44.370 45.100 -0.008 0.000 1.812 159 G HN 0.656 nan 8.290 nan 0.000 0.584 160 K N 0.556 120.899 120.400 -0.095 0.000 2.918 160 K HA 0.473 4.793 4.320 0.000 0.000 0.318 160 K C 1.728 178.298 176.600 -0.050 0.000 0.995 160 K CA 0.337 56.588 56.287 -0.060 0.000 1.187 160 K CB -0.835 31.581 32.500 -0.140 0.000 1.413 160 K HN 0.276 nan 8.250 nan 0.000 0.556 161 G N 0.693 109.467 108.800 -0.043 0.000 3.676 161 G HA2 -0.362 3.598 3.960 0.000 0.000 0.271 161 G HA3 -0.362 3.598 3.960 0.000 0.000 0.271 161 G C 0.491 175.372 174.900 -0.031 0.000 0.946 161 G CA 1.872 46.946 45.100 -0.042 0.000 0.788 161 G HN 0.594 nan 8.290 nan 0.000 1.315 162 V N 3.620 123.501 119.914 -0.055 0.000 2.420 162 V HA 0.471 4.591 4.120 0.000 0.000 0.274 162 V C 0.443 176.450 176.094 -0.145 0.000 1.003 162 V CA 0.882 63.144 62.300 -0.063 0.000 1.092 162 V CB -0.705 31.079 31.823 -0.065 0.000 1.002 162 V HN 0.804 nan 8.190 nan 0.000 0.473 163 R N 4.926 125.348 120.500 -0.130 0.000 2.604 163 R HA 0.300 4.640 4.340 0.000 0.000 0.261 163 R C -0.585 175.674 176.300 -0.068 0.000 1.080 163 R CA -0.742 55.212 56.100 -0.243 0.000 0.917 163 R CB 0.554 30.787 30.300 -0.113 0.000 1.252 163 R HN 0.418 nan 8.270 nan 0.000 0.456 164 F N 0.697 120.663 119.950 0.026 0.000 2.074 164 F HA 0.043 4.570 4.527 -0.000 0.000 0.290 164 F C 1.943 177.761 175.800 0.029 0.000 1.118 164 F CA 1.072 59.088 58.000 0.026 0.000 1.199 164 F CB 0.169 39.180 39.000 0.018 0.000 1.012 164 F HN 0.366 nan 8.300 nan 0.000 0.472 165 V N -1.930 118.110 119.914 0.211 0.000 3.142 165 V HA 0.388 4.508 4.120 0.000 0.000 0.250 165 V C -0.417 175.725 176.094 0.079 0.000 1.774 165 V CA 0.616 62.989 62.300 0.122 0.000 1.003 165 V CB 0.895 32.786 31.823 0.113 0.000 0.935 165 V HN 0.388 nan 8.190 nan 0.000 0.371 166 G N 1.595 110.444 108.800 0.083 0.000 3.100 166 G HA2 0.427 4.387 3.960 0.000 0.000 0.233 166 G HA3 0.427 4.387 3.960 0.000 0.000 0.233 166 G C -1.137 173.795 174.900 0.053 0.000 3.794 166 G CA -0.171 44.959 45.100 0.049 0.000 0.453 166 G HN 0.385 nan 8.290 nan 0.000 0.329 167 E N 0.210 120.431 120.200 0.035 0.000 2.355 167 E HA 0.537 4.887 4.350 0.000 0.000 0.261 167 E C 0.380 176.986 176.600 0.010 0.000 0.943 167 E CA -0.888 55.536 56.400 0.041 0.000 0.806 167 E CB 1.032 30.779 29.700 0.080 0.000 1.286 167 E HN 0.082 nan 8.360 nan 0.000 0.424 168 Q N 0.686 120.496 119.800 0.017 0.000 2.259 168 Q HA 0.159 4.499 4.340 0.000 0.000 0.228 168 Q C 0.930 176.925 176.000 -0.008 0.000 0.909 168 Q CA 0.145 55.952 55.803 0.006 0.000 0.948 168 Q CB -0.286 28.459 28.738 0.013 0.000 1.041 168 Q HN 0.612 nan 8.270 nan 0.000 0.445 169 I N 0.232 120.784 120.570 -0.030 0.000 2.286 169 I HA -0.224 3.946 4.170 0.000 0.000 0.248 169 I C 1.097 177.185 176.117 -0.049 0.000 1.115 169 I CA 0.781 62.045 61.300 -0.059 0.000 1.392 169 I CB -0.415 37.505 38.000 -0.135 0.000 1.065 169 I HN 0.232 nan 8.210 nan 0.000 0.418 170 A N 0.638 123.435 122.820 -0.038 0.000 6.560 170 A HA -0.186 4.134 4.320 0.000 0.000 0.337 170 A C -0.309 177.257 177.584 -0.031 0.000 1.915 170 A CA 0.345 52.368 52.037 -0.024 0.000 0.634 170 A CB -1.260 17.732 19.000 -0.015 0.000 1.742 170 A HN 0.454 nan 8.150 nan 0.000 0.412 171 L N -1.640 119.577 121.223 -0.010 0.000 2.282 171 L HA 0.776 5.116 4.340 0.000 0.000 0.288 171 L C 0.349 177.213 176.870 -0.010 0.000 1.033 171 L CA -0.800 54.038 54.840 -0.003 0.000 0.807 171 L CB 1.053 43.142 42.059 0.049 0.000 1.209 171 L HN 0.646 nan 8.230 nan 0.000 0.423 172 K N 2.077 122.450 120.400 -0.046 0.000 2.494 172 K HA 0.466 4.786 4.320 0.000 0.000 0.273 172 K C 0.018 176.589 176.600 -0.050 0.000 0.970 172 K CA 0.546 56.787 56.287 -0.077 0.000 0.963 172 K CB 0.461 32.867 32.500 -0.156 0.000 0.913 172 K HN 0.925 nan 8.250 nan 0.000 0.502 173 A N 0.584 123.374 122.820 -0.051 0.000 2.437 173 A HA 0.872 5.192 4.320 0.000 0.000 0.288 173 A C -0.555 177.010 177.584 -0.031 0.000 1.201 173 A CA -0.334 51.697 52.037 -0.011 0.000 0.795 173 A CB 2.120 21.124 19.000 0.006 0.000 1.359 173 A HN 0.687 nan 8.150 nan 0.000 0.435 174 G N -0.144 108.664 108.800 0.013 0.000 2.193 174 G HA2 0.477 4.437 3.960 0.000 0.000 0.305 174 G HA3 0.477 4.437 3.960 0.000 0.000 0.305 174 G C -0.076 174.847 174.900 0.039 0.000 1.427 174 G CA 0.358 45.466 45.100 0.013 0.000 1.137 174 G HN 0.876 nan 8.290 nan 0.000 0.576 175 K N -0.935 119.480 120.400 0.024 0.000 5.503 175 K HA -0.295 4.025 4.320 0.000 0.000 0.447 175 K C 1.168 177.784 176.600 0.026 0.000 0.396 175 K CA 2.862 59.164 56.287 0.025 0.000 1.904 175 K CB -1.448 31.072 32.500 0.033 0.000 0.786 175 K HN 1.983 nan 8.250 nan 0.000 0.639 176 A N -1.581 121.261 122.820 0.036 0.000 2.163 176 A HA 0.570 4.890 4.320 0.000 0.000 0.140 176 A C -0.628 176.985 177.584 0.048 0.000 1.539 176 A CA 0.874 52.932 52.037 0.034 0.000 2.785 176 A CB 0.386 19.403 19.000 0.028 0.000 2.970 176 A HN 1.054 nan 8.150 nan 0.000 1.262 177 G N -1.193 107.637 108.800 0.050 0.000 2.093 177 G HA2 0.760 4.720 3.960 0.000 0.000 0.298 177 G HA3 0.760 4.720 3.960 0.000 0.000 0.298 177 G C -0.805 174.118 174.900 0.039 0.000 1.713 177 G CA 0.760 45.896 45.100 0.061 0.000 0.907 177 G HN 2.255 nan 8.290 nan 0.000 0.702 178 A N 1.009 123.849 122.820 0.033 0.000 2.597 178 A HA 0.995 5.315 4.320 0.000 0.000 0.292 178 A C -0.530 177.037 177.584 -0.028 0.000 1.057 178 A CA -0.302 51.736 52.037 0.001 0.000 0.674 178 A CB 1.757 20.755 19.000 -0.004 0.000 1.278 178 A HN 1.529 nan 8.150 nan 0.000 0.416 179 T N -0.073 114.450 114.554 -0.051 0.000 3.012 179 T HA 0.746 5.096 4.350 0.000 0.000 0.330 179 T C 0.097 174.746 174.700 -0.084 0.000 1.321 179 T CA 0.092 62.137 62.100 -0.092 0.000 1.067 179 T CB 1.773 70.558 68.868 -0.139 0.000 1.235 179 T HN 1.965 nan 8.240 nan 0.000 0.479 180 G N 0.380 109.127 108.800 -0.088 0.000 2.896 180 G HA2 0.894 4.854 3.960 0.000 0.000 0.247 180 G HA3 0.894 4.854 3.960 0.000 0.000 0.247 180 G C -0.584 174.273 174.900 -0.071 0.000 1.187 180 G CA -0.069 44.990 45.100 -0.070 0.000 0.837 180 G HN 1.079 nan 8.290 nan 0.000 0.559 181 G N 0.000 108.768 108.800 -0.053 0.000 5.446 181 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 181 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 181 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925