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 1voy_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 -0.448 119.894 120.400 -0.097 0.000 2.213 6 K HA 0.868 5.188 4.320 0.000 0.000 0.254 6 K C 0.246 176.811 176.600 -0.057 0.000 1.062 6 K CA -0.605 55.643 56.287 -0.065 0.000 0.884 6 K CB 2.137 34.597 32.500 -0.067 0.000 1.437 6 K HN 0.655 nan 8.250 nan 0.000 0.464 7 Q N -1.529 118.245 119.800 -0.043 0.000 2.013 7 Q HA 0.137 4.477 4.340 0.000 0.000 0.158 7 Q C -2.221 173.760 176.000 -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 28.791 28.738 -0.019 0.000 1.165 7 Q HN 0.517 nan 8.270 nan 0.000 0.343 8 P HA 0.192 nan 4.420 nan 0.000 0.270 8 P C -0.557 176.729 177.300 -0.024 0.000 1.221 8 P CA 0.564 63.651 63.100 -0.022 0.000 0.788 8 P CB 0.538 32.227 31.700 -0.018 0.000 0.904 9 I N -0.935 119.623 120.570 -0.020 0.000 3.203 9 I HA 0.543 4.713 4.170 0.000 0.000 0.321 9 I C -1.828 174.279 176.117 -0.016 0.000 1.415 9 I CA -0.921 60.367 61.300 -0.019 0.000 0.909 9 I CB 0.901 38.888 38.000 -0.021 0.000 1.260 9 I HN 0.298 nan 8.210 nan 0.000 0.499 10 A N 1.903 124.714 122.820 -0.014 0.000 2.466 10 A HA 0.822 5.142 4.320 0.000 0.000 0.291 10 A C -1.641 175.937 177.584 -0.010 0.000 1.234 10 A CA -0.335 51.694 52.037 -0.012 0.000 0.752 10 A CB 1.090 20.083 19.000 -0.013 0.000 1.153 10 A HN 1.424 nan 8.150 nan 0.000 0.458 11 V N 4.905 124.814 119.914 -0.009 0.000 2.915 11 V HA 0.548 4.668 4.120 0.000 0.000 0.282 11 V C -2.378 173.713 176.094 -0.005 0.000 1.445 11 V CA -1.036 61.261 62.300 -0.006 0.000 0.953 11 V CB 2.076 33.896 31.823 -0.004 0.000 1.140 11 V HN 0.887 nan 8.190 nan 0.000 0.440 12 P HA 0.207 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 32.184 31.700 -0.001 0.000 2.004 13 S N -0.895 114.805 115.700 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 -0.179 58.022 58.200 0.001 0.000 1.102 13 S CB -1.408 61.793 63.200 0.001 0.000 1.114 13 S HN 0.748 nan 8.310 nan 0.000 0.484 14 G N 2.181 110.985 108.800 0.006 0.000 4.485 14 G HA2 0.489 4.449 3.960 0.000 0.000 0.238 14 G HA3 0.489 4.449 3.960 0.000 0.000 0.238 14 G C -1.163 173.745 174.900 0.013 0.000 1.216 14 G CA -0.081 45.025 45.100 0.010 0.000 0.611 14 G HN 0.974 nan 8.290 nan 0.000 0.422 15 V N -0.232 119.690 119.914 0.012 0.000 3.088 15 V HA 0.789 4.909 4.120 0.000 0.000 0.272 15 V C -1.573 174.531 176.094 0.016 0.000 1.611 15 V CA -0.304 62.005 62.300 0.016 0.000 0.990 15 V CB 2.062 33.893 31.823 0.014 0.000 1.234 15 V HN 0.437 nan 8.190 nan 0.000 0.453 16 T N 4.054 118.623 114.554 0.025 0.000 2.952 16 T HA 0.624 4.974 4.350 0.000 0.000 0.305 16 T C -1.237 173.491 174.700 0.047 0.000 1.064 16 T CA -0.286 61.832 62.100 0.029 0.000 1.008 16 T CB 1.727 70.614 68.868 0.032 0.000 1.078 16 T HN 0.988 nan 8.240 nan 0.000 0.459 17 V N 3.114 123.057 119.914 0.048 0.000 2.769 17 V HA 0.529 4.649 4.120 0.000 0.000 0.312 17 V C 0.155 176.356 176.094 0.177 0.000 1.058 17 V CA -0.706 61.649 62.300 0.092 0.000 0.952 17 V CB 1.657 33.465 31.823 -0.026 0.000 1.019 17 V HN 0.951 nan 8.190 nan 0.000 0.445 18 N N 2.813 121.732 118.700 0.364 0.000 2.285 18 N HA 0.623 5.363 4.740 0.000 0.000 0.278 18 N C -0.402 175.389 175.510 0.469 0.000 1.289 18 N CA 0.029 53.282 53.050 0.339 0.000 0.934 18 N CB 0.301 38.904 38.487 0.192 0.000 1.048 18 N HN 0.902 nan 8.380 nan 0.000 0.499 19 A N 0.290 123.286 122.820 0.293 0.000 2.778 19 A HA 0.156 4.476 4.320 0.000 0.000 0.249 19 A C -1.187 176.419 177.584 0.037 0.000 1.317 19 A CA -0.361 51.855 52.037 0.298 0.000 1.170 19 A CB -0.121 18.989 19.000 0.184 0.000 1.341 19 A HN 0.515 nan 8.150 nan 0.000 0.785 20 Q N 0.756 120.437 119.800 -0.199 0.000 3.412 20 Q HA 0.261 4.601 4.340 0.000 0.000 0.219 20 Q C -0.925 174.930 176.000 -0.242 0.000 0.913 20 Q CA -0.540 55.152 55.803 -0.185 0.000 0.722 20 Q CB 0.951 29.592 28.738 -0.161 0.000 1.385 20 Q HN 0.595 nan 8.270 nan 0.000 0.461 21 D N 0.995 121.325 120.400 -0.117 0.000 2.845 21 D HA -0.271 4.369 4.640 0.000 0.000 0.229 21 D C 0.934 177.191 176.300 -0.072 0.000 1.170 21 D CA 2.220 56.186 54.000 -0.057 0.000 0.717 21 D CB -0.573 40.205 40.800 -0.036 0.000 1.073 21 D HN 0.972 nan 8.370 nan 0.000 0.424 22 G N -2.999 105.641 108.800 -0.266 0.000 2.380 22 G HA2 -0.216 3.744 3.960 0.000 0.000 0.197 22 G HA3 -0.216 3.744 3.960 0.000 0.000 0.197 22 G C 0.245 174.887 174.900 -0.430 0.000 1.001 22 G CA -0.220 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 2.373 121.917 119.914 -0.616 0.000 2.446 23 V HA 0.603 4.723 4.120 0.000 0.000 0.276 23 V C 0.856 176.545 176.094 -0.675 0.000 1.030 23 V CA 0.823 62.875 62.300 -0.414 0.000 1.033 23 V CB 0.449 32.121 31.823 -0.252 0.000 0.993 23 V HN 0.272 nan 8.190 nan 0.000 0.477 24 F N 1.197 121.214 119.950 0.112 0.000 1.855 24 F HA 0.400 4.927 4.527 0.000 0.000 0.228 24 F C 0.740 176.581 175.800 0.068 0.000 1.236 24 F CA -0.719 57.336 58.000 0.092 0.000 1.308 24 F CB -0.636 38.436 39.000 0.121 0.000 1.877 24 F HN 0.300 nan 8.300 nan 0.000 0.272 25 K N 0.251 120.836 120.400 0.307 0.000 5.226 25 K HA -0.049 4.271 4.320 0.000 0.000 0.572 25 K C -0.632 176.047 176.600 0.131 0.000 2.579 25 K CA 0.425 56.813 56.287 0.168 0.000 2.030 25 K CB -0.826 31.736 32.500 0.103 0.000 2.527 25 K HN 0.226 nan 8.250 nan 0.000 0.150 26 V N -1.308 118.658 119.914 0.088 0.000 3.513 26 V HA 0.570 4.690 4.120 0.000 0.000 0.297 26 V C 0.689 176.814 176.094 0.051 0.000 1.058 26 V CA 0.078 62.416 62.300 0.062 0.000 1.003 26 V CB 1.586 33.438 31.823 0.048 0.000 1.236 26 V HN 0.901 nan 8.190 nan 0.000 0.436 27 K N -0.909 119.515 120.400 0.040 0.000 2.744 27 K HA 0.329 4.649 4.320 0.000 0.000 0.165 27 K C 0.539 177.155 176.600 0.028 0.000 1.171 27 K CA 0.466 56.773 56.287 0.033 0.000 1.150 27 K CB 0.280 32.801 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 -2.141 172.776 174.900 0.028 0.000 1.521 28 G CA -0.539 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 -0.888 176.434 177.300 0.036 0.000 1.537 29 P CA 0.012 63.134 63.100 0.037 0.000 1.189 29 P CB 0.134 31.863 31.700 0.047 0.000 1.687 30 K N 1.624 122.037 120.400 0.021 0.000 6.692 30 K HA -0.114 4.206 4.320 0.000 0.000 0.775 30 K C 0.624 177.225 176.600 0.002 0.000 2.128 30 K CA 1.061 57.350 56.287 0.005 0.000 1.684 30 K CB -1.766 30.730 32.500 -0.007 0.000 1.997 30 K HN 0.687 nan 8.250 nan 0.000 0.306 31 G N 1.861 110.663 108.800 0.002 0.000 3.686 31 G HA2 0.087 4.047 3.960 0.000 0.000 0.132 31 G HA3 0.087 4.047 3.960 0.000 0.000 0.132 31 G C -0.349 174.555 174.900 0.007 0.000 1.319 31 G CA 0.536 45.639 45.100 0.005 0.000 1.060 31 G HN 0.692 nan 8.290 nan 0.000 0.487 32 E N 1.280 121.491 120.200 0.019 0.000 2.238 32 E HA -0.225 4.125 4.350 0.000 0.000 0.219 32 E C 0.132 176.746 176.600 0.023 0.000 1.275 32 E CA 0.031 56.445 56.400 0.023 0.000 0.714 32 E CB -1.725 27.982 29.700 0.013 0.000 1.154 32 E HN 0.289 nan 8.360 nan 0.000 0.363 33 L N 1.638 122.880 121.223 0.032 0.000 2.543 33 L HA 0.033 4.373 4.340 0.000 0.000 0.285 33 L C 0.366 177.257 176.870 0.036 0.000 1.236 33 L CA 1.347 56.206 54.840 0.032 0.000 0.871 33 L CB 0.392 42.480 42.059 0.048 0.000 1.121 33 L HN 0.411 nan 8.230 nan 0.000 0.501 34 T N 5.208 119.770 114.554 0.012 0.000 2.834 34 T HA 0.276 4.626 4.350 0.000 0.000 0.298 34 T C 1.368 176.064 174.700 -0.007 0.000 0.966 34 T CA -0.308 61.789 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 1.801 121.716 119.914 0.002 0.000 2.627 35 V HA 0.299 4.419 4.120 0.000 0.000 0.239 35 V C -2.092 173.766 176.094 -0.394 0.000 1.077 35 V CA -0.616 61.672 62.300 -0.020 0.000 1.103 35 V CB -2.083 29.937 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 -0.545 0.000 1.008 36 P CA 1.369 64.302 63.100 -0.279 0.000 0.795 36 P CB -0.744 30.835 31.700 -0.201 0.000 0.655 37 Y N 0.783 121.106 120.300 0.038 0.000 2.570 37 Y HA 0.360 4.910 4.550 0.000 0.000 0.345 37 Y C 1.850 177.765 175.900 0.025 0.000 1.014 37 Y CA -0.771 57.367 58.100 0.065 0.000 1.063 37 Y CB 1.239 39.800 38.460 0.168 0.000 1.272 37 Y HN 0.173 nan 8.280 nan 0.000 0.477 38 N N -0.459 118.360 118.700 0.199 0.000 2.062 38 N HA -0.110 4.630 4.740 0.000 0.000 0.221 38 N C 0.676 176.233 175.510 0.078 0.000 1.230 38 N CA 1.525 54.632 53.050 0.096 0.000 0.958 38 N CB -0.064 38.462 38.487 0.066 0.000 1.021 38 N HN 0.666 nan 8.380 nan 0.000 0.400 39 T N -1.400 113.188 114.554 0.056 0.000 3.200 39 T HA 0.096 4.446 4.350 0.000 0.000 0.259 39 T C 0.349 175.074 174.700 0.042 0.000 0.855 39 T CA -0.227 61.900 62.100 0.045 0.000 0.865 39 T CB 0.072 68.957 68.868 0.030 0.000 1.270 39 T HN 0.139 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 -0.194 176.388 176.600 -0.029 0.000 1.045 40 E CA 0.242 56.657 56.400 0.026 0.000 0.868 40 E CB 0.561 30.267 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 0.497 177.393 176.870 0.043 0.000 0.990 41 L CA 0.095 54.898 54.840 -0.061 0.000 0.821 41 L CB 1.955 43.955 42.059 -0.100 0.000 1.279 41 L HN -0.108 nan 8.230 nan 0.000 0.412 42 T N 0.452 115.029 114.554 0.038 0.000 3.550 42 T HA 0.277 4.627 4.350 0.000 0.000 0.186 42 T C -0.217 174.515 174.700 0.053 0.000 0.864 42 T CA 0.276 62.454 62.100 0.130 0.000 0.981 42 T CB 0.514 69.473 68.868 0.151 0.000 1.099 42 T HN 0.217 nan 8.240 nan 0.000 0.308 43 V N 1.977 121.907 119.914 0.026 0.000 3.598 43 V HA -0.116 4.004 4.120 0.000 0.000 0.514 43 V C -0.283 175.801 176.094 -0.017 0.000 0.682 43 V CA 0.054 62.331 62.300 -0.038 0.000 2.068 43 V CB -0.350 31.399 31.823 -0.123 0.000 2.488 43 V HN 0.784 nan 8.190 nan 0.000 0.512 44 R N 1.869 122.361 120.500 -0.012 0.000 2.854 44 R HA 0.594 4.934 4.340 0.000 0.000 0.271 44 R C -0.120 176.163 176.300 -0.029 0.000 0.996 44 R CA -0.816 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 -0.015 0.000 2.432 45 Q HA -0.058 4.282 4.340 0.000 0.000 0.264 45 Q C -0.689 175.303 176.000 -0.014 0.000 1.035 45 Q CA 0.838 56.625 55.803 -0.028 0.000 0.908 45 Q CB 0.752 29.486 28.738 -0.005 0.000 1.280 45 Q HN 0.654 nan 8.270 nan 0.000 0.455 46 D N 0.650 121.039 120.400 -0.018 0.000 2.594 46 D HA 0.325 4.965 4.640 0.000 0.000 0.256 46 D C -0.346 175.948 176.300 -0.009 0.000 1.393 46 D CA 0.840 54.833 54.000 -0.011 0.000 0.797 46 D CB 0.347 41.139 40.800 -0.015 0.000 1.110 46 D HN 0.783 nan 8.370 nan 0.000 0.495 47 G N 0.411 109.206 108.800 -0.009 0.000 2.318 47 G HA2 -0.220 3.740 3.960 0.000 0.000 0.367 47 G HA3 -0.220 3.740 3.960 0.000 0.000 0.367 47 G C 0.276 175.171 174.900 -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 -0.123 120.272 120.400 -0.007 0.000 2.221 48 D HA 0.016 4.656 4.640 0.000 0.000 0.204 48 D C 1.326 177.618 176.300 -0.012 0.000 0.982 48 D CA 1.917 55.913 54.000 -0.008 0.000 0.857 48 D CB 0.172 40.968 40.800 -0.006 0.000 0.934 48 D HN 0.382 nan 8.370 nan 0.000 0.475 49 Q N -0.507 119.284 119.800 -0.014 0.000 2.293 49 Q HA 0.436 4.776 4.340 0.000 0.000 0.216 49 Q C -0.041 175.944 176.000 -0.025 0.000 1.003 49 Q CA -0.711 55.082 55.803 -0.018 0.000 0.995 49 Q CB 1.115 29.844 28.738 -0.015 0.000 1.172 49 Q HN 0.041 nan 8.270 nan 0.000 0.518 50 L N -0.397 120.809 121.223 -0.028 0.000 2.171 50 L HA 0.603 4.943 4.340 0.000 0.000 0.253 50 L C -0.293 176.562 176.870 -0.025 0.000 1.054 50 L CA -0.629 54.188 54.840 -0.037 0.000 0.927 50 L CB 0.393 42.420 42.059 -0.053 0.000 1.513 50 L HN 0.473 nan 8.230 nan 0.000 0.471 51 L N -1.168 120.041 121.223 -0.023 0.000 2.332 51 L HA 0.745 5.085 4.340 0.000 0.000 0.242 51 L C -0.772 176.109 176.870 0.018 0.000 1.127 51 L CA -0.692 54.145 54.840 -0.007 0.000 0.948 51 L CB 1.984 44.037 42.059 -0.010 0.000 1.553 51 L HN 0.234 nan 8.230 nan 0.000 0.419 52 V N 0.453 120.388 119.914 0.034 0.000 2.914 52 V HA 0.832 4.952 4.120 0.000 0.000 0.314 52 V C -1.459 174.652 176.094 0.028 0.000 1.084 52 V CA -0.223 62.134 62.300 0.094 0.000 0.963 52 V CB 1.894 33.783 31.823 0.111 0.000 1.025 52 V HN 0.850 nan 8.190 nan 0.000 0.432 53 E N 5.047 125.230 120.200 -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 -0.229 0.000 0.937 53 E CA -1.354 54.975 56.400 -0.118 0.000 0.793 53 E CB 2.151 31.789 29.700 -0.103 0.000 1.314 53 E HN 0.598 nan 8.360 nan 0.000 0.447 54 R N 0.753 121.098 120.500 -0.257 0.000 2.891 54 R HA 0.323 4.663 4.340 0.000 0.000 0.202 54 R C -2.449 173.614 176.300 -0.395 0.000 1.510 54 R CA -0.462 55.376 56.100 -0.435 0.000 1.294 54 R CB 0.119 30.269 30.300 -0.250 0.000 1.556 54 R HN 0.369 nan 8.270 nan 0.000 0.694 55 P HA 0.131 nan 4.420 nan 0.000 0.247 55 P C -0.995 176.192 177.300 -0.189 0.000 1.225 55 P CA 0.415 63.398 63.100 -0.195 0.000 0.768 55 P CB 0.576 32.239 31.700 -0.060 0.000 1.020 56 S N 0.116 115.616 115.700 -0.333 0.000 2.590 56 S HA 0.239 4.709 4.470 0.000 0.000 0.286 56 S C -1.216 173.284 174.600 -0.166 0.000 1.147 56 S CA -0.988 57.109 58.200 -0.170 0.000 0.963 56 S CB 0.220 63.403 63.200 -0.029 0.000 1.124 56 S HN 0.082 nan 8.310 nan 0.000 0.458 57 D N 4.259 124.605 120.400 -0.090 0.000 2.341 57 D HA 0.538 5.178 4.640 0.000 0.000 0.235 57 D C 0.943 177.239 176.300 -0.007 0.000 1.265 57 D CA 0.627 54.596 54.000 -0.051 0.000 0.888 57 D CB 0.382 41.162 40.800 -0.032 0.000 1.192 57 D HN 1.468 nan 8.370 nan 0.000 0.462 58 A N 0.198 123.022 122.820 0.007 0.000 6.086 58 A HA -0.197 4.123 4.320 0.000 0.000 0.252 58 A C 0.052 177.670 177.584 0.057 0.000 2.197 58 A CA 0.511 52.565 52.037 0.029 0.000 0.706 58 A CB -1.447 17.568 19.000 0.025 0.000 1.023 58 A HN 0.738 nan 8.150 nan 0.000 0.358 59 Q N 0.362 120.195 119.800 0.054 0.000 2.489 59 Q HA 0.299 4.639 4.340 0.000 0.000 0.231 59 Q C 0.292 176.339 176.000 0.079 0.000 1.273 59 Q CA 0.625 56.466 55.803 0.062 0.000 0.898 59 Q CB 0.343 29.107 28.738 0.042 0.000 1.545 59 Q HN 0.541 nan 8.270 nan 0.000 0.538 60 K N 0.418 120.895 120.400 0.128 0.000 2.504 60 K HA 0.058 4.378 4.320 0.000 0.000 0.189 60 K C -0.180 176.520 176.600 0.167 0.000 1.803 60 K CA 0.180 56.562 56.287 0.157 0.000 1.040 60 K CB 0.700 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 -0.270 118.821 119.070 0.035 0.000 2.907 61 H HA 0.353 4.909 4.556 0.000 0.000 0.233 61 H C -0.385 175.024 175.328 0.135 0.000 1.285 61 H CA -0.192 55.892 56.048 0.060 0.000 0.981 61 H CB 0.650 30.392 29.762 -0.034 0.000 2.255 61 H HN -0.198 nan 8.280 nan 0.000 0.601 62 R N 0.297 120.893 120.500 0.161 0.000 2.583 62 R HA 0.566 4.906 4.340 0.000 0.000 0.282 62 R C -0.052 176.289 176.300 0.069 0.000 1.288 62 R CA 0.485 56.655 56.100 0.116 0.000 1.415 62 R CB 0.608 30.966 30.300 0.097 0.000 1.331 62 R HN 0.319 nan 8.270 nan 0.000 0.719 63 A N -0.625 122.231 122.820 0.060 0.000 2.011 63 A HA 0.174 4.494 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 -0.001 52.059 52.037 0.038 0.000 1.498 63 A CB 0.537 19.555 19.000 0.030 0.000 1.619 63 A HN 0.109 nan 8.150 nan 0.000 0.343 64 L N 0.774 122.025 121.223 0.046 0.000 3.016 64 L HA 0.391 4.731 4.340 0.000 0.000 0.267 64 L C -0.048 176.890 176.870 0.114 0.000 1.182 64 L CA 0.786 55.663 54.840 0.061 0.000 0.997 64 L CB -0.128 41.946 42.059 0.024 0.000 1.354 64 L HN 0.642 nan 8.230 nan 0.000 0.569 65 H N -1.084 117.980 119.070 -0.009 0.000 3.060 65 H HA 0.442 4.998 4.556 0.000 0.000 0.330 65 H C 0.160 175.504 175.328 0.027 0.000 1.305 65 H CA 0.726 56.777 56.048 0.005 0.000 1.209 65 H CB 2.290 32.056 29.762 0.006 0.000 1.913 65 H HN 0.003 nan 8.280 nan 0.000 0.534 66 G N 2.008 110.453 108.800 -0.592 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 -0.468 174.290 174.900 -0.236 0.000 1.014 66 G CA 0.072 44.990 45.100 -0.304 0.000 0.683 66 G HN 0.799 nan 8.290 nan 0.000 0.500 67 L N 0.813 121.861 121.223 -0.291 0.000 2.310 67 L HA 0.410 4.750 4.340 0.000 0.000 0.266 67 L C 1.031 177.820 176.870 -0.134 0.000 1.432 67 L CA 0.998 55.743 54.840 -0.159 0.000 0.696 67 L CB -0.241 41.769 42.059 -0.081 0.000 0.898 67 L HN 0.431 nan 8.230 nan 0.000 0.534 68 T N -3.810 110.629 114.554 -0.191 0.000 3.026 68 T HA 0.217 4.567 4.350 0.000 0.000 0.245 68 T C 1.405 176.053 174.700 -0.087 0.000 1.004 68 T CA -0.113 61.923 62.100 -0.106 0.000 1.069 68 T CB -0.010 68.799 68.868 -0.098 0.000 1.005 68 T HN 0.213 nan 8.240 nan 0.000 0.472 69 R N 1.612 122.049 120.500 -0.105 0.000 2.346 69 R HA 0.245 4.585 4.340 0.000 0.000 0.225 69 R C 0.904 177.171 176.300 -0.055 0.000 0.987 69 R CA 0.379 56.433 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 -0.190 114.334 114.554 -0.049 0.000 3.044 70 T HA 0.112 4.462 4.350 0.000 0.000 0.237 70 T C 1.767 176.460 174.700 -0.011 0.000 1.001 70 T CA 0.019 62.099 62.100 -0.033 0.000 1.160 70 T CB 0.087 68.932 68.868 -0.038 0.000 0.889 70 T HN 0.128 nan 8.240 nan 0.000 0.442 71 L N 2.046 123.271 121.223 0.005 0.000 2.549 71 L HA -0.054 4.286 4.340 0.000 0.000 0.230 71 L C 2.322 179.210 176.870 0.030 0.000 1.162 71 L CA 0.307 55.163 54.840 0.027 0.000 0.834 71 L CB -0.675 41.422 42.059 0.064 0.000 0.947 71 L HN 0.145 nan 8.230 nan 0.000 0.452 72 V N 0.051 119.973 119.914 0.013 0.000 2.392 72 V HA -0.331 3.789 4.120 0.000 0.000 0.249 72 V C 2.778 178.880 176.094 0.013 0.000 1.059 72 V CA 1.738 64.044 62.300 0.009 0.000 1.051 72 V CB -0.910 30.905 31.823 -0.014 0.000 0.658 72 V HN 0.556 nan 8.190 nan 0.000 0.455 73 A N 0.743 123.567 122.820 0.007 0.000 1.917 73 A HA -0.333 3.987 4.320 0.000 0.000 0.219 73 A C 2.060 179.656 177.584 0.019 0.000 1.182 73 A CA 2.376 54.419 52.037 0.010 0.000 0.633 73 A CB -0.970 18.031 19.000 0.002 0.000 0.819 73 A HN 0.622 nan 8.150 nan 0.000 0.448 74 N N -0.227 118.485 118.700 0.019 0.000 2.334 74 N HA -0.076 4.664 4.740 0.000 0.000 0.187 74 N C 1.271 176.796 175.510 0.025 0.000 1.016 74 N CA 1.727 54.789 53.050 0.020 0.000 0.879 74 N CB -0.215 38.283 38.487 0.018 0.000 0.965 74 N HN 0.413 nan 8.380 nan 0.000 0.438 75 A N -1.324 121.514 122.820 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 -0.004 52.054 52.037 0.035 0.000 0.879 75 A CB 0.020 19.044 19.000 0.039 0.000 0.911 75 A HN 0.116 nan 8.150 nan 0.000 0.492 76 V N 0.631 120.567 119.914 0.037 0.000 2.343 76 V HA -0.154 3.966 4.120 0.000 0.000 0.247 76 V C 0.916 177.049 176.094 0.066 0.000 1.051 76 V CA 1.531 63.854 62.300 0.038 0.000 1.036 76 V CB -0.649 31.187 31.823 0.021 0.000 0.654 76 V HN 0.384 nan 8.190 nan 0.000 0.451 77 K N 0.923 121.374 120.400 0.086 0.000 2.062 77 K HA 0.360 4.680 4.320 0.000 0.000 0.251 77 K C 0.821 177.585 176.600 0.273 0.000 1.113 77 K CA 0.902 57.291 56.287 0.170 0.000 1.096 77 K CB -0.257 32.340 32.500 0.161 0.000 1.099 77 K HN 0.454 nan 8.250 nan 0.000 0.350 78 G N 0.083 109.065 108.800 0.302 0.000 3.033 78 G HA2 -0.255 3.705 3.960 0.000 0.000 0.196 78 G HA3 -0.255 3.705 3.960 0.000 0.000 0.196 78 G C 0.731 175.734 174.900 0.172 0.000 1.078 78 G CA -0.080 45.228 45.100 0.347 0.000 0.805 78 G HN 0.378 nan 8.290 nan 0.000 0.472 79 V N 0.693 120.668 119.914 0.100 0.000 3.141 79 V HA 0.434 4.554 4.120 0.000 0.000 0.265 79 V C 1.686 177.810 176.094 0.051 0.000 1.126 79 V CA 3.292 65.629 62.300 0.063 0.000 1.141 79 V CB 0.738 32.587 31.823 0.044 0.000 0.743 79 V HN 1.120 nan 8.190 nan 0.000 0.492 80 S N -2.339 113.392 115.700 0.052 0.000 2.571 80 S HA 0.065 4.535 4.470 0.000 0.000 0.205 80 S C 0.432 175.033 174.600 0.002 0.000 0.865 80 S CA 0.281 58.495 58.200 0.023 0.000 1.315 80 S CB -0.507 62.701 63.200 0.013 0.000 0.952 80 S HN 0.638 nan 8.310 nan 0.000 0.363 81 D N 0.854 121.261 120.400 0.010 0.000 2.380 81 D HA 0.545 5.185 4.640 0.000 0.000 0.254 81 D C 0.690 176.929 176.300 -0.101 0.000 1.288 81 D CA 1.079 55.064 54.000 -0.025 0.000 1.008 81 D CB 0.814 41.616 40.800 0.003 0.000 1.099 81 D HN 0.441 nan 8.370 nan 0.000 0.537 82 G N -1.608 107.081 108.800 -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 -1.604 173.073 174.900 -0.372 0.000 1.344 82 G CA -0.541 44.265 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 0.701 5.251 4.550 0.000 0.000 0.331 83 Y C 0.218 176.112 175.900 -0.009 0.000 1.158 83 Y CA -0.496 57.596 58.100 -0.013 0.000 1.056 83 Y CB 1.525 39.976 38.460 -0.016 0.000 1.330 83 Y HN 0.690 nan 8.280 nan 0.000 0.457 84 T N 0.673 115.314 114.554 0.145 0.000 3.739 84 T HA 0.145 4.495 4.350 0.000 0.000 0.306 84 T C -0.418 174.330 174.700 0.080 0.000 0.912 84 T CA 0.682 62.841 62.100 0.099 0.000 1.117 84 T CB -0.456 68.431 68.868 0.032 0.000 1.129 84 T HN 1.331 nan 8.240 nan 0.000 0.514 85 I N 1.905 122.512 120.570 0.061 0.000 6.382 85 I HA -0.180 3.990 4.170 0.000 0.000 0.126 85 I C -1.164 174.998 176.117 0.075 0.000 1.458 85 I CA 0.650 61.984 61.300 0.056 0.000 2.495 85 I CB -1.991 36.034 38.000 0.042 0.000 2.764 85 I HN 0.405 nan 8.210 nan 0.000 0.289 86 N N 5.987 124.734 118.700 0.079 0.000 2.407 86 N HA 0.814 5.554 4.740 0.000 0.000 0.277 86 N C -0.878 174.706 175.510 0.122 0.000 0.995 86 N CA -0.807 52.299 53.050 0.095 0.000 0.903 86 N CB 1.670 40.196 38.487 0.066 0.000 1.218 86 N HN 0.322 nan 8.380 nan 0.000 0.487 87 L N 1.438 122.758 121.223 0.162 0.000 2.277 87 L HA 0.566 4.906 4.340 0.000 0.000 0.254 87 L C -0.258 176.768 176.870 0.261 0.000 1.044 87 L CA -0.668 54.286 54.840 0.190 0.000 0.842 87 L CB 1.633 43.803 42.059 0.186 0.000 1.422 87 L HN 0.467 nan 8.230 nan 0.000 0.422 88 E N 0.084 120.446 120.200 0.270 0.000 2.404 88 E HA 0.841 5.191 4.350 0.000 0.000 0.264 88 E C -1.610 175.215 176.600 0.374 0.000 0.946 88 E CA -0.683 55.969 56.400 0.419 0.000 0.806 88 E CB 2.005 31.832 29.700 0.211 0.000 1.334 88 E HN 0.164 nan 8.360 nan 0.000 0.429 89 L N 0.538 122.005 121.223 0.407 0.000 2.556 89 L HA 0.417 4.757 4.340 0.000 0.000 0.257 89 L C -0.872 176.063 176.870 0.108 0.000 0.955 89 L CA -0.336 54.540 54.840 0.060 0.000 0.850 89 L CB 2.135 43.938 42.059 -0.425 0.000 1.398 89 L HN 0.541 nan 8.230 nan 0.000 0.412 90 R N 1.209 121.731 120.500 0.036 0.000 2.549 90 R HA 0.244 4.584 4.340 0.000 0.000 0.361 90 R C 0.519 176.848 176.300 0.049 0.000 0.969 90 R CA 0.215 56.358 56.100 0.071 0.000 1.158 90 R CB 1.279 31.644 30.300 0.107 0.000 1.456 90 R HN 0.705 nan 8.270 nan 0.000 0.540 91 G N 1.471 110.264 108.800 -0.012 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 -0.051 45.038 45.100 -0.019 0.000 1.683 91 G HN -0.008 nan 8.290 nan 0.000 0.506 92 V N 1.399 121.313 119.914 0.001 0.000 5.406 92 V HA -0.065 4.055 4.120 0.000 0.000 0.323 92 V C 1.362 177.448 176.094 -0.013 0.000 0.668 92 V CA 1.163 63.459 62.300 -0.007 0.000 1.227 92 V CB -1.782 30.025 31.823 -0.028 0.000 1.455 92 V HN 2.441 nan 8.190 nan 0.000 0.456 93 G N 3.000 111.815 108.800 0.024 0.000 2.888 93 G HA2 -0.110 3.850 3.960 0.000 0.000 0.441 93 G HA3 -0.110 3.850 3.960 0.000 0.000 0.441 93 G C -0.755 174.200 174.900 0.092 0.000 1.461 93 G CA 0.188 45.323 45.100 0.058 0.000 0.897 93 G HN 1.988 nan 8.290 nan 0.000 0.547 94 F N 1.536 121.482 119.950 -0.006 0.000 2.959 94 F HA 0.604 5.131 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 -1.049 56.948 58.000 -0.005 0.000 1.190 94 F CB 0.754 39.757 39.000 0.006 0.000 1.574 94 F HN 0.444 nan 8.300 nan 0.000 0.575 95 R N 3.836 124.473 120.500 0.228 0.000 2.538 95 R HA 0.821 5.161 4.340 0.000 0.000 0.292 95 R C -1.521 174.818 176.300 0.066 0.000 1.008 95 R CA -0.981 55.206 56.100 0.145 0.000 0.896 95 R CB 1.815 32.151 30.300 0.060 0.000 1.187 95 R HN 0.526 nan 8.270 nan 0.000 0.440 96 A N 2.915 125.770 122.820 0.058 0.000 2.513 96 A HA 0.503 4.823 4.320 0.000 0.000 0.285 96 A C -1.008 176.521 177.584 -0.092 0.000 1.047 96 A CA -0.721 51.281 52.037 -0.059 0.000 0.864 96 A CB 1.339 20.293 19.000 -0.077 0.000 1.373 96 A HN 0.362 nan 8.150 nan 0.000 0.403 97 K N 1.346 121.669 120.400 -0.130 0.000 2.350 97 K HA 0.687 5.007 4.320 0.000 0.000 0.241 97 K C 0.550 177.058 176.600 -0.153 0.000 0.994 97 K CA -0.521 55.707 56.287 -0.099 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 -1.921 119.258 121.223 -0.073 0.000 2.586 98 L HA 0.281 4.621 4.340 0.000 0.000 0.204 98 L C 1.043 177.912 176.870 -0.001 0.000 1.053 98 L CA 0.197 55.013 54.840 -0.040 0.000 0.856 98 L CB -0.417 41.687 42.059 0.074 0.000 1.192 98 L HN 0.719 nan 8.230 nan 0.000 0.484 99 T N -0.132 114.429 114.554 0.011 0.000 3.703 99 T HA -0.048 4.302 4.350 0.000 0.000 0.363 99 T C 0.643 175.355 174.700 0.020 0.000 0.761 99 T CA 1.553 63.661 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 1.395 nan 8.240 nan 0.000 0.732 100 G N 0.199 109.021 108.800 0.036 0.000 1.930 100 G HA2 0.119 4.079 3.960 0.000 0.000 0.054 100 G HA3 0.119 4.079 3.960 0.000 0.000 0.054 100 G C -0.828 174.109 174.900 0.062 0.000 0.902 100 G CA -0.062 45.061 45.100 0.039 0.000 1.168 100 G HN 0.535 nan 8.290 nan 0.000 0.383 101 K N 0.860 121.296 120.400 0.061 0.000 3.262 101 K HA 0.638 4.958 4.320 0.000 0.000 0.166 101 K C -0.637 176.011 176.600 0.080 0.000 1.091 101 K CA 0.373 56.715 56.287 0.091 0.000 0.798 101 K CB 1.565 34.106 32.500 0.068 0.000 0.953 101 K HN 1.299 nan 8.250 nan 0.000 0.588 102 A N 1.647 124.502 122.820 0.058 0.000 2.913 102 A HA 0.188 4.508 4.320 0.000 0.000 0.284 102 A C -1.061 176.486 177.584 -0.061 0.000 1.273 102 A CA -0.674 51.373 52.037 0.016 0.000 0.899 102 A CB 0.176 19.181 19.000 0.009 0.000 1.444 102 A HN 0.407 nan 8.150 nan 0.000 0.586 103 L N 0.820 121.947 121.223 -0.160 0.000 2.483 103 L HA 0.229 4.569 4.340 0.000 0.000 0.276 103 L C 1.565 178.320 176.870 -0.192 0.000 1.213 103 L CA 0.703 55.332 54.840 -0.352 0.000 0.843 103 L CB 0.654 42.201 42.059 -0.854 0.000 1.107 103 L HN 0.724 nan 8.230 nan 0.000 0.487 104 E N 3.504 123.605 120.200 -0.166 0.000 2.201 104 E HA 0.018 4.368 4.350 0.000 0.000 0.193 104 E C 0.013 176.553 176.600 -0.100 0.000 0.957 104 E CA 0.327 56.667 56.400 -0.100 0.000 0.858 104 E CB 0.308 29.964 29.700 -0.072 0.000 0.816 104 E HN 0.726 nan 8.360 nan 0.000 0.475 105 M N 1.196 120.720 119.600 -0.125 0.000 4.043 105 M HA -0.212 4.268 4.480 0.000 0.000 0.157 105 M C -1.223 175.019 176.300 -0.098 0.000 1.531 105 M CA 0.411 55.640 55.300 -0.119 0.000 1.096 105 M CB -1.465 31.064 32.600 -0.119 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 -0.667 174.790 175.510 -0.087 0.000 1.067 106 N CA -0.563 52.446 53.050 -0.068 0.000 0.939 106 N CB 1.033 39.498 38.487 -0.037 0.000 1.201 106 N HN 0.583 nan 8.380 nan 0.000 0.511 107 I N 0.839 121.338 120.570 -0.118 0.000 2.715 107 I HA 0.426 4.596 4.170 0.000 0.000 0.288 107 I C 0.657 176.639 176.117 -0.224 0.000 1.371 107 I CA 0.270 61.481 61.300 -0.148 0.000 1.056 107 I CB 0.962 38.864 38.000 -0.163 0.000 1.339 107 I HN 0.666 nan 8.210 nan 0.000 0.425 108 G N 7.691 116.385 108.800 -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 -0.483 174.345 174.900 -0.119 0.000 1.162 108 G CA 0.661 45.635 45.100 -0.210 0.000 0.964 108 G HN 1.127 nan 8.290 nan 0.000 0.541 109 Y N 0.402 120.714 120.300 0.020 0.000 2.301 109 Y HA 0.768 5.318 4.550 0.000 0.000 0.325 109 Y C 1.574 177.508 175.900 0.056 0.000 1.203 109 Y CA -0.245 57.879 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 0.270 nan 8.280 nan 0.000 0.501 110 S N -0.241 115.607 115.700 0.247 0.000 2.500 110 S HA -0.195 4.275 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 0.798 59.089 58.200 0.152 0.000 0.951 110 S CB -0.907 62.350 63.200 0.095 0.000 0.759 110 S HN 0.798 nan 8.310 nan 0.000 0.523 111 H N 3.279 122.477 119.070 0.213 0.000 3.089 111 H HA 0.117 4.673 4.556 0.000 0.000 0.262 111 H C -1.105 174.367 175.328 0.241 0.000 1.160 111 H CA -1.713 54.428 56.048 0.155 0.000 1.482 111 H CB 0.502 30.262 29.762 -0.002 0.000 1.511 111 H HN 0.051 nan 8.280 nan 0.000 0.483 112 P HA -0.309 nan 4.420 nan 0.000 0.228 112 P C -0.316 177.087 177.300 0.173 0.000 0.821 112 P CA 1.262 64.416 63.100 0.091 0.000 1.093 112 P CB 0.047 31.743 31.700 -0.006 0.000 0.688 113 V N -1.223 118.784 119.914 0.156 0.000 3.457 113 V HA -0.151 3.969 4.120 0.000 0.000 0.472 113 V C 1.076 177.219 176.094 0.081 0.000 0.682 113 V CA 0.554 62.948 62.300 0.157 0.000 1.992 113 V CB -1.593 30.372 31.823 0.236 0.000 2.437 113 V HN 0.269 nan 8.190 nan 0.000 0.499 114 I N 4.504 125.106 120.570 0.053 0.000 4.323 114 I HA 0.362 4.532 4.170 0.000 0.000 0.328 114 I C 1.125 177.262 176.117 0.033 0.000 1.310 114 I CA 1.017 62.333 61.300 0.027 0.000 1.186 114 I CB -0.039 37.969 38.000 0.014 0.000 1.130 114 I HN 1.041 nan 8.210 nan 0.000 0.411 115 I N 0.801 121.400 120.570 0.049 0.000 9.107 115 I HA -0.319 3.851 4.170 0.000 0.000 0.126 115 I C -0.462 175.695 176.117 0.066 0.000 1.831 115 I CA 0.506 61.843 61.300 0.062 0.000 2.089 115 I CB -0.070 37.980 38.000 0.084 0.000 3.893 115 I HN 0.295 nan 8.210 nan 0.000 0.185 116 E N 4.727 124.972 120.200 0.075 0.000 2.267 116 E HA 0.563 4.913 4.350 0.000 0.000 0.248 116 E C -2.542 174.119 176.600 0.102 0.000 0.899 116 E CA -2.105 54.340 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 -0.514 62.709 63.100 0.205 0.000 0.780 117 P CB 0.147 32.088 31.700 0.403 0.000 0.772 118 P HA -0.035 nan 4.420 nan 0.000 0.274 118 P C 0.750 178.033 177.300 -0.028 0.000 1.264 118 P CA -0.116 62.977 63.100 -0.013 0.000 0.795 118 P CB 0.460 32.138 31.700 -0.035 0.000 1.064 119 A N 0.808 123.609 122.820 -0.032 0.000 1.848 119 A HA -0.110 4.210 4.320 0.000 0.000 0.211 119 A C 2.339 179.883 177.584 -0.066 0.000 1.225 119 A CA 2.324 54.339 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 -1.393 107.355 108.800 -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 0.984 175.787 174.900 -0.161 0.000 1.115 120 G CA 1.406 46.431 45.100 -0.125 0.000 0.751 120 G HN 0.583 nan 8.290 nan 0.000 0.567 121 V N 0.308 120.113 119.914 -0.183 0.000 3.342 121 V HA 0.152 4.272 4.120 0.000 0.000 0.322 121 V C 1.934 177.769 176.094 -0.432 0.000 1.370 121 V CA 0.681 62.808 62.300 -0.289 0.000 1.170 121 V CB 0.054 31.705 31.823 -0.286 0.000 1.101 121 V HN 0.285 nan 8.190 nan 0.000 0.442 122 T N 1.882 116.304 114.554 -0.220 0.000 3.570 122 T HA 0.051 4.401 4.350 0.000 0.000 0.258 122 T C 0.220 174.978 174.700 0.097 0.000 1.178 122 T CA 0.296 62.347 62.100 -0.081 0.000 1.002 122 T CB -1.293 67.599 68.868 0.041 0.000 0.993 122 T HN 0.419 nan 8.240 nan 0.000 0.567 123 F N -1.919 118.042 119.950 0.018 0.000 2.176 123 F HA -0.201 4.326 4.527 0.000 0.000 0.326 123 F C 0.966 176.782 175.800 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 0.065 nan 8.300 nan 0.000 0.208 124 A N 0.256 123.222 122.820 0.244 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 0.979 53.100 52.037 0.141 0.000 1.025 124 A CB 0.260 19.322 19.000 0.102 0.000 1.060 124 A HN 1.784 nan 8.150 nan 0.000 0.535 125 V N -2.294 117.700 119.914 0.134 0.000 0.421 125 V HA -0.298 3.822 4.120 0.000 0.000 0.092 125 V C -0.629 175.495 176.094 0.050 0.000 2.626 125 V CA 1.506 63.860 62.300 0.091 0.000 3.755 125 V CB -2.966 28.893 31.823 0.060 0.000 1.021 125 V HN 0.394 nan 8.190 nan 0.000 1.073 126 P HA -0.264 nan 4.420 nan 0.000 0.255 126 P C 0.375 177.675 177.300 -0.001 0.000 0.764 126 P CA 2.453 65.564 63.100 0.018 0.000 1.053 126 P CB -0.173 31.539 31.700 0.020 0.000 0.811 127 E N -0.020 120.169 120.200 -0.019 0.000 2.217 127 E HA 0.050 4.400 4.350 0.000 0.000 0.279 127 E C -1.395 175.153 176.600 -0.088 0.000 1.068 127 E CA -1.229 55.137 56.400 -0.056 0.000 0.882 127 E CB 0.295 29.948 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 0.999 178.181 177.300 -0.196 0.000 1.157 128 P CA 1.117 64.184 63.100 -0.056 0.000 0.856 128 P CB 0.204 31.900 31.700 -0.005 0.000 0.786 129 T N 0.548 114.966 114.554 -0.226 0.000 2.869 129 T HA -0.147 4.203 4.350 0.000 0.000 0.270 129 T C 0.562 174.691 174.700 -0.951 0.000 1.082 129 T CA 1.339 63.241 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 -0.232 119.684 120.500 -0.973 0.000 2.924 130 R HA 0.465 4.805 4.340 0.000 0.000 0.233 130 R C -0.962 175.024 176.300 -0.522 0.000 1.685 130 R CA -0.568 54.808 56.100 -1.207 0.000 1.462 130 R CB -1.547 28.441 30.300 -0.521 0.000 1.542 130 R HN 0.062 nan 8.270 nan 0.000 0.667 131 I N 1.560 121.958 120.570 -0.286 0.000 3.229 131 I HA -0.170 4.000 4.170 0.000 0.000 0.341 131 I C -0.214 175.982 176.117 0.132 0.000 1.181 131 I CA 1.290 62.677 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 0.705 nan 8.210 nan 0.000 0.524 132 D N 6.192 126.666 120.400 0.124 0.000 2.391 132 D HA 0.617 5.257 4.640 0.000 0.000 0.245 132 D C -1.464 174.918 176.300 0.137 0.000 1.069 132 D CA -0.366 53.697 54.000 0.106 0.000 0.831 132 D CB 1.254 42.092 40.800 0.064 0.000 1.204 132 D HN 0.251 nan 8.370 nan 0.000 0.503 133 V N 2.892 122.870 119.914 0.107 0.000 2.577 133 V HA 0.299 4.419 4.120 0.000 0.000 0.303 133 V C 0.270 176.386 176.094 0.036 0.000 1.042 133 V CA -0.911 61.420 62.300 0.051 0.000 0.872 133 V CB 1.882 33.672 31.823 -0.055 0.000 0.998 133 V HN 0.659 nan 8.190 nan 0.000 0.423 134 S N 3.214 118.929 115.700 0.025 0.000 3.122 134 S HA 0.113 4.583 4.470 0.000 0.000 0.249 134 S C 1.140 175.675 174.600 -0.108 0.000 1.334 134 S CA 0.059 58.285 58.200 0.043 0.000 1.251 134 S CB -0.245 62.976 63.200 0.035 0.000 1.034 134 S HN 1.029 nan 8.310 nan 0.000 0.478 135 G N 2.305 111.056 108.800 -0.080 0.000 2.472 135 G HA2 0.174 4.134 3.960 0.000 0.000 0.291 135 G HA3 0.174 4.134 3.960 0.000 0.000 0.291 135 G C 0.455 175.244 174.900 -0.186 0.000 0.898 135 G CA -0.382 44.637 45.100 -0.136 0.000 1.645 135 G HN 0.765 nan 8.290 nan 0.000 0.459 136 I N -0.617 119.758 120.570 -0.324 0.000 3.595 136 I HA 0.409 4.579 4.170 0.000 0.000 0.336 136 I C -0.331 175.670 176.117 -0.194 0.000 1.402 136 I CA -0.594 60.463 61.300 -0.405 0.000 1.223 136 I CB 0.401 38.056 38.000 -0.574 0.000 1.455 136 I HN 0.085 nan 8.210 nan 0.000 0.456 137 D N 1.125 121.452 120.400 -0.122 0.000 2.929 137 D HA 0.097 4.737 4.640 0.000 0.000 0.291 137 D C 0.619 176.893 176.300 -0.044 0.000 1.086 137 D CA 0.253 54.206 54.000 -0.078 0.000 0.971 137 D CB 0.331 41.085 40.800 -0.077 0.000 1.275 137 D HN 0.042 nan 8.370 nan 0.000 0.469 138 K N 0.127 120.508 120.400 -0.031 0.000 3.209 138 K HA -0.246 4.074 4.320 0.000 0.000 0.289 138 K C 0.750 177.340 176.600 -0.016 0.000 1.191 138 K CA 0.848 57.128 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 0.479 nan 8.250 nan 0.000 0.480 139 Q N -0.282 119.503 119.800 -0.025 0.000 2.459 139 Q HA 0.183 4.523 4.340 0.000 0.000 0.260 139 Q C 0.210 176.195 176.000 -0.025 0.000 0.828 139 Q CA -0.054 55.735 55.803 -0.023 0.000 0.987 139 Q CB 0.840 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 0.574 177.418 176.870 -0.043 0.000 1.369 140 L CA -0.380 54.438 54.840 -0.037 0.000 0.845 140 L CB 1.377 43.407 42.059 -0.048 0.000 1.181 140 L HN 0.077 nan 8.230 nan 0.000 0.529 141 V N -3.659 116.239 119.914 -0.027 0.000 2.806 141 V HA 0.331 4.451 4.120 0.000 0.000 0.239 141 V C 1.831 177.921 176.094 -0.006 0.000 1.113 141 V CA 1.174 63.462 62.300 -0.019 0.000 1.137 141 V CB -0.202 31.617 31.823 -0.007 0.000 0.865 141 V HN 0.378 nan 8.190 nan 0.000 0.482 142 G N -1.121 107.675 108.800 -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 0.668 45.768 45.100 0.000 0.000 0.779 142 G HN 0.475 nan 8.290 nan 0.000 0.535 143 Q N 0.469 120.270 119.800 0.001 0.000 2.083 143 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 143 Q C 2.766 178.774 176.000 0.012 0.000 0.969 143 Q CA 1.856 57.662 55.803 0.005 0.000 0.838 143 Q CB -0.086 28.651 28.738 -0.002 0.000 0.900 143 Q HN 0.408 nan 8.270 nan 0.000 0.436 144 V N -1.905 118.012 119.914 0.005 0.000 2.515 144 V HA -0.066 4.054 4.120 0.000 0.000 0.250 144 V C 2.129 178.244 176.094 0.036 0.000 1.058 144 V CA 1.523 63.831 62.300 0.013 0.000 1.064 144 V CB -1.299 30.510 31.823 -0.024 0.000 0.675 144 V HN 0.339 nan 8.190 nan 0.000 0.461 145 A N 0.710 123.552 122.820 0.037 0.000 1.972 145 A HA 0.182 4.502 4.320 0.000 0.000 0.219 145 A C 2.311 179.930 177.584 0.059 0.000 1.169 145 A CA 1.961 54.034 52.037 0.060 0.000 0.635 145 A CB -0.756 18.282 19.000 0.064 0.000 0.810 145 A HN 0.978 nan 8.150 nan 0.000 0.446 146 A N -0.671 122.175 122.820 0.045 0.000 2.238 146 A HA 0.097 4.417 4.320 0.000 0.000 0.210 146 A C 1.413 179.017 177.584 0.033 0.000 1.179 146 A CA 0.718 52.779 52.037 0.040 0.000 0.827 146 A CB -0.486 18.534 19.000 0.033 0.000 0.856 146 A HN 0.485 nan 8.150 nan 0.000 0.488 147 N N -0.097 118.624 118.700 0.036 0.000 2.635 147 N HA -0.067 4.673 4.740 0.000 0.000 0.191 147 N C 0.862 176.390 175.510 0.031 0.000 1.155 147 N CA 1.373 54.445 53.050 0.037 0.000 0.927 147 N CB 0.080 38.598 38.487 0.051 0.000 0.976 147 N HN 0.462 nan 8.380 nan 0.000 0.448 148 V N -3.142 116.786 119.914 0.023 0.000 2.915 148 V HA 0.502 4.622 4.120 0.000 0.000 0.364 148 V C -0.255 175.839 176.094 0.001 0.000 1.354 148 V CA -0.574 61.728 62.300 0.004 0.000 1.213 148 V CB 0.048 31.861 31.823 -0.016 0.000 1.268 148 V HN -0.086 nan 8.190 nan 0.000 0.557 149 R N 1.011 121.518 120.500 0.011 0.000 2.687 149 R HA 0.661 5.001 4.340 0.000 0.000 0.264 149 R C 0.001 176.309 176.300 0.013 0.000 1.715 149 R CA -0.057 56.049 56.100 0.010 0.000 1.633 149 R CB 1.056 31.367 30.300 0.018 0.000 1.353 149 R HN 0.277 nan 8.270 nan 0.000 0.653 150 K N -0.811 119.596 120.400 0.013 0.000 2.191 150 K HA 0.061 4.381 4.320 0.000 0.000 0.154 150 K C 0.136 176.749 176.600 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 0.139 nan 8.250 nan 0.000 0.477 151 V N -1.964 117.963 119.914 0.021 0.000 5.044 151 V HA 0.277 4.397 4.120 0.000 0.000 0.132 151 V C 1.084 177.192 176.094 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 0.036 nan 8.190 nan 0.000 0.618 152 R N 2.213 122.712 120.500 -0.001 0.000 2.362 152 R HA 0.181 4.521 4.340 0.000 0.000 0.204 152 R C 0.482 176.767 176.300 -0.026 0.000 1.088 152 R CA 0.112 56.194 56.100 -0.029 0.000 1.121 152 R CB -1.516 28.742 30.300 -0.070 0.000 0.954 152 R HN 0.592 nan 8.270 nan 0.000 0.478 153 K N 2.162 122.555 120.400 -0.011 0.000 2.454 153 K HA -0.116 4.204 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 -0.159 56.118 56.287 -0.016 0.000 1.159 153 K CB -0.200 32.297 32.500 -0.006 0.000 0.786 153 K HN 0.216 nan 8.250 nan 0.000 0.485 154 P HA -0.076 nan 4.420 nan 0.000 0.267 154 P C -0.599 176.666 177.300 -0.058 0.000 1.200 154 P CA 0.111 63.172 63.100 -0.064 0.000 0.772 154 P CB 0.465 32.115 31.700 -0.084 0.000 0.855 155 D N 1.291 121.650 120.400 -0.068 0.000 2.455 155 D HA 0.065 4.705 4.640 0.000 0.000 0.241 155 D C 0.642 176.923 176.300 -0.032 0.000 1.138 155 D CA 0.243 54.251 54.000 0.013 0.000 0.877 155 D CB 0.639 41.468 40.800 0.048 0.000 1.187 155 D HN 0.288 nan 8.370 nan 0.000 0.451 156 A N 3.026 125.816 122.820 -0.050 0.000 2.426 156 A HA 0.085 4.405 4.320 0.000 0.000 0.247 156 A C -0.133 177.138 177.584 -0.521 0.000 1.389 156 A CA 0.339 52.206 52.037 -0.283 0.000 1.129 156 A CB -0.507 18.287 19.000 -0.344 0.000 0.928 156 A HN 0.510 nan 8.150 nan 0.000 0.557 157 Y N -0.828 119.431 120.300 -0.069 0.000 2.941 157 Y HA 0.197 4.747 4.550 0.000 0.000 0.133 157 Y C 1.454 177.369 175.900 0.025 0.000 0.874 157 Y CA -0.191 57.922 58.100 0.021 0.000 1.843 157 Y CB -0.517 38.032 38.460 0.148 0.000 1.233 157 Y HN 0.495 nan 8.280 nan 0.000 0.325 158 H N 0.128 119.311 119.070 0.188 0.000 2.703 158 H HA 0.268 4.824 4.556 0.000 0.000 0.377 158 H C 0.485 175.840 175.328 0.045 0.000 1.392 158 H CA -0.010 56.089 56.048 0.085 0.000 1.458 158 H CB -0.191 29.608 29.762 0.061 0.000 1.529 158 H HN 0.526 nan 8.280 nan 0.000 0.619 159 G N 1.464 110.314 108.800 0.083 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 -0.017 0.000 0.919 159 G CA -0.724 44.371 45.100 -0.009 0.000 1.812 159 G HN 0.655 nan 8.290 nan 0.000 0.584 160 K N 0.553 120.895 120.400 -0.096 0.000 2.952 160 K HA 0.471 4.791 4.320 0.000 0.000 0.323 160 K C 1.730 178.300 176.600 -0.050 0.000 1.003 160 K CA 0.338 56.589 56.287 -0.060 0.000 1.156 160 K CB -0.838 31.577 32.500 -0.141 0.000 1.339 160 K HN 0.275 nan 8.250 nan 0.000 0.516 161 G N 0.691 109.465 108.800 -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 0.492 175.373 174.900 -0.031 0.000 0.946 161 G CA 1.874 46.949 45.100 -0.042 0.000 0.788 161 G HN 0.594 nan 8.290 nan 0.000 1.315 162 V N 3.616 123.497 119.914 -0.055 0.000 2.420 162 V HA 0.472 4.592 4.120 0.000 0.000 0.274 162 V C 0.441 176.448 176.094 -0.145 0.000 1.003 162 V CA 0.879 63.142 62.300 -0.063 0.000 1.092 162 V CB -0.700 31.084 31.823 -0.065 0.000 1.002 162 V HN 0.804 nan 8.190 nan 0.000 0.473 163 R N 4.927 125.350 120.500 -0.129 0.000 2.604 163 R HA 0.299 4.639 4.340 0.000 0.000 0.261 163 R C -0.590 175.671 176.300 -0.066 0.000 1.080 163 R CA -0.742 55.213 56.100 -0.242 0.000 0.917 163 R CB 0.550 30.783 30.300 -0.113 0.000 1.252 163 R HN 0.419 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 0.044 4.571 4.527 0.000 0.000 0.290 164 F C 1.944 177.761 175.800 0.029 0.000 1.118 164 F CA 1.072 59.088 58.000 0.026 0.000 1.199 164 F CB 0.172 39.183 39.000 0.018 0.000 1.012 164 F HN 0.367 nan 8.300 nan 0.000 0.472 165 V N -1.931 118.110 119.914 0.211 0.000 3.142 165 V HA 0.388 4.508 4.120 0.000 0.000 0.250 165 V C -0.416 175.725 176.094 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 0.114 0.000 0.935 165 V HN 0.387 nan 8.190 nan 0.000 0.371 166 G N 1.596 110.446 108.800 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 -1.136 173.796 174.900 0.053 0.000 3.794 166 G CA -0.171 44.959 45.100 0.049 0.000 0.453 166 G HN 0.386 nan 8.290 nan 0.000 0.329 167 E N 0.209 120.430 120.200 0.035 0.000 2.355 167 E HA 0.536 4.886 4.350 0.000 0.000 0.261 167 E C 0.385 176.991 176.600 0.010 0.000 0.943 167 E CA -0.889 55.536 56.400 0.041 0.000 0.806 167 E CB 1.035 30.782 29.700 0.080 0.000 1.286 167 E HN 0.082 nan 8.360 nan 0.000 0.424 168 Q N 0.685 120.495 119.800 0.016 0.000 2.265 168 Q HA 0.157 4.497 4.340 0.000 0.000 0.217 168 Q C 0.936 176.930 176.000 -0.008 0.000 0.916 168 Q CA 0.149 55.955 55.803 0.006 0.000 0.948 168 Q CB -0.288 28.457 28.738 0.013 0.000 1.020 168 Q HN 0.613 nan 8.270 nan 0.000 0.462 169 I N 0.241 120.793 120.570 -0.030 0.000 2.226 169 I HA -0.227 3.943 4.170 0.000 0.000 0.245 169 I C 1.099 177.187 176.117 -0.049 0.000 1.100 169 I CA 0.783 62.048 61.300 -0.059 0.000 1.374 169 I CB -0.418 37.501 38.000 -0.135 0.000 1.057 169 I HN 0.233 nan 8.210 nan 0.000 0.413 170 A N 0.629 123.426 122.820 -0.039 0.000 6.560 170 A HA -0.186 4.134 4.320 0.000 0.000 0.337 170 A C -0.307 177.258 177.584 -0.031 0.000 1.915 170 A CA 0.351 52.374 52.037 -0.024 0.000 0.634 170 A CB -1.260 17.731 19.000 -0.015 0.000 1.742 170 A HN 0.454 nan 8.150 nan 0.000 0.412 171 L N -1.649 119.568 121.223 -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 -0.802 54.036 54.840 -0.003 0.000 0.807 171 L CB 1.056 43.145 42.059 0.049 0.000 1.209 171 L HN 0.646 nan 8.230 nan 0.000 0.423 172 K N 2.073 122.446 120.400 -0.046 0.000 2.494 172 K HA 0.464 4.784 4.320 0.000 0.000 0.273 172 K C 0.020 176.590 176.600 -0.049 0.000 0.970 172 K CA 0.549 56.790 56.287 -0.077 0.000 0.963 172 K CB 0.458 32.864 32.500 -0.157 0.000 0.913 172 K HN 0.925 nan 8.250 nan 0.000 0.502 173 A N 0.582 123.371 122.820 -0.051 0.000 2.437 173 A HA 0.872 5.192 4.320 0.000 0.000 0.288 173 A C -0.554 177.011 177.584 -0.031 0.000 1.201 173 A CA -0.332 51.698 52.037 -0.011 0.000 0.795 173 A CB 2.120 21.124 19.000 0.007 0.000 1.359 173 A HN 0.687 nan 8.150 nan 0.000 0.435 174 G N -0.148 108.660 108.800 0.013 0.000 2.193 174 G HA2 0.476 4.436 3.960 0.000 0.000 0.305 174 G HA3 0.476 4.436 3.960 0.000 0.000 0.305 174 G C -0.077 174.846 174.900 0.039 0.000 1.427 174 G CA 0.359 45.467 45.100 0.014 0.000 1.137 174 G HN 0.877 nan 8.290 nan 0.000 0.576 175 K N -0.939 119.475 120.400 0.024 0.000 5.503 175 K HA -0.294 4.026 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 2.861 59.163 56.287 0.025 0.000 1.904 175 K CB -1.449 31.072 32.500 0.034 0.000 0.786 175 K HN 1.984 nan 8.250 nan 0.000 0.639 176 A N -1.583 121.259 122.820 0.036 0.000 2.163 176 A HA 0.569 4.889 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 0.873 52.931 52.037 0.034 0.000 2.785 176 A CB 0.383 19.400 19.000 0.028 0.000 2.970 176 A HN 1.053 nan 8.150 nan 0.000 1.262 177 G N -1.190 107.640 108.800 0.050 0.000 2.093 177 G HA2 0.761 4.721 3.960 0.000 0.000 0.298 177 G HA3 0.761 4.721 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 0.762 45.898 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 -0.532 177.035 177.584 -0.029 0.000 1.057 178 A CA -0.303 51.734 52.037 0.001 0.000 0.674 178 A CB 1.753 20.750 19.000 -0.004 0.000 1.278 178 A HN 1.525 nan 8.150 nan 0.000 0.416 179 T N -0.070 114.453 114.554 -0.051 0.000 3.012 179 T HA 0.747 5.097 4.350 0.000 0.000 0.330 179 T C 0.098 174.747 174.700 -0.085 0.000 1.321 179 T CA 0.092 62.137 62.100 -0.092 0.000 1.067 179 T CB 1.777 70.561 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 -0.587 174.270 174.900 -0.071 0.000 1.187 180 G CA -0.068 44.990 45.100 -0.070 0.000 0.837 180 G HN 1.078 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