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 1vp0_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 -0.450 119.892 120.400 -0.097 0.000 2.213 6 K HA 0.868 5.188 4.320 -0.000 0.000 0.254 6 K C 0.247 176.813 176.600 -0.057 0.000 1.062 6 K CA -0.602 55.646 56.287 -0.065 0.000 0.884 6 K CB 2.135 34.595 32.500 -0.067 0.000 1.437 6 K HN 0.655 nan 8.250 nan 0.000 0.464 7 Q N -1.530 118.244 119.800 -0.043 0.000 2.013 7 Q HA 0.137 4.477 4.340 -0.000 0.000 0.158 7 Q C -2.222 173.759 176.000 -0.031 0.000 0.689 7 Q CA -0.165 55.617 55.803 -0.035 0.000 0.835 7 Q CB 0.064 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 0.193 nan 4.420 nan 0.000 0.270 8 P C -0.559 176.726 177.300 -0.024 0.000 1.221 8 P CA 0.565 63.652 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 -0.923 119.635 120.570 -0.020 0.000 3.203 9 I HA 0.543 4.713 4.170 -0.000 0.000 0.321 9 I C -1.829 174.279 176.117 -0.016 0.000 1.415 9 I CA -0.919 60.369 61.300 -0.019 0.000 0.909 9 I CB 0.902 38.889 38.000 -0.021 0.000 1.260 9 I HN 0.299 nan 8.210 nan 0.000 0.499 10 A N 1.904 124.716 122.820 -0.014 0.000 2.466 10 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 10 A C -1.642 175.936 177.584 -0.010 0.000 1.234 10 A CA -0.334 51.695 52.037 -0.012 0.000 0.752 10 A CB 1.092 20.084 19.000 -0.013 0.000 1.153 10 A HN 1.426 nan 8.150 nan 0.000 0.458 11 V N 4.907 124.816 119.914 -0.009 0.000 2.915 11 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 11 V C -2.379 173.712 176.094 -0.005 0.000 1.445 11 V CA -1.035 61.262 62.300 -0.006 0.000 0.953 11 V CB 2.074 33.895 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 -0.128 177.171 177.300 -0.001 0.000 1.413 12 P CA -0.059 63.040 63.100 -0.003 0.000 0.833 12 P CB 0.486 32.185 31.700 -0.001 0.000 2.004 13 S N -0.896 114.804 115.700 0.000 0.000 2.457 13 S HA 0.544 5.014 4.470 -0.000 0.000 0.216 13 S C -0.056 174.546 174.600 0.004 0.000 1.392 13 S CA -0.178 58.023 58.200 0.001 0.000 1.102 13 S CB -1.414 61.787 63.200 0.001 0.000 1.114 13 S HN 0.748 nan 8.310 nan 0.000 0.484 14 G N 2.175 110.979 108.800 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 -1.160 173.747 174.900 0.013 0.000 1.216 14 G CA -0.079 45.026 45.100 0.010 0.000 0.611 14 G HN 0.972 nan 8.290 nan 0.000 0.422 15 V N -0.236 119.686 119.914 0.012 0.000 3.088 15 V HA 0.788 4.908 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 -0.303 62.007 62.300 0.016 0.000 0.990 15 V CB 2.062 33.894 31.823 0.014 0.000 1.234 15 V HN 0.435 nan 8.190 nan 0.000 0.453 16 T N 4.062 118.631 114.554 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 61.831 62.100 0.029 0.000 1.008 16 T CB 1.728 70.615 68.868 0.032 0.000 1.078 16 T HN 0.987 nan 8.240 nan 0.000 0.459 17 V N 3.115 123.058 119.914 0.048 0.000 2.769 17 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 17 V C 0.156 176.356 176.094 0.177 0.000 1.058 17 V CA -0.707 61.648 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 2.815 121.733 118.700 0.364 0.000 2.285 18 N HA 0.622 5.362 4.740 -0.000 0.000 0.278 18 N C -0.401 175.390 175.510 0.470 0.000 1.289 18 N CA 0.030 53.283 53.050 0.339 0.000 0.934 18 N CB 0.301 38.904 38.487 0.193 0.000 1.048 18 N HN 0.901 nan 8.380 nan 0.000 0.499 19 A N 0.290 123.286 122.820 0.294 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 -0.361 51.855 52.037 0.298 0.000 1.170 19 A CB -0.119 18.992 19.000 0.184 0.000 1.341 19 A HN 0.516 nan 8.150 nan 0.000 0.785 20 Q N 0.753 120.434 119.800 -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 -0.539 55.153 55.803 -0.185 0.000 0.722 20 Q CB 0.948 29.590 28.738 -0.161 0.000 1.385 20 Q HN 0.595 nan 8.270 nan 0.000 0.461 21 D N 0.991 121.320 120.400 -0.118 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 2.219 56.185 54.000 -0.057 0.000 0.717 21 D CB -0.572 40.206 40.800 -0.036 0.000 1.073 21 D HN 0.971 nan 8.370 nan 0.000 0.424 22 G N -2.995 105.644 108.800 -0.268 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 -0.430 0.000 1.001 22 G CA -0.221 44.817 45.100 -0.103 0.000 0.668 22 G HN 0.516 nan 8.290 nan 0.000 0.483 23 V N 2.382 121.926 119.914 -0.616 0.000 2.446 23 V HA 0.600 4.720 4.120 -0.000 0.000 0.276 23 V C 0.857 176.547 176.094 -0.674 0.000 1.030 23 V CA 0.831 62.883 62.300 -0.413 0.000 1.033 23 V CB 0.442 32.114 31.823 -0.252 0.000 0.993 23 V HN 0.273 nan 8.190 nan 0.000 0.477 24 F N 1.201 121.219 119.950 0.112 0.000 1.855 24 F HA 0.400 4.927 4.527 -0.000 0.000 0.228 24 F C 0.741 176.582 175.800 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 0.243 120.827 120.400 0.307 0.000 5.226 25 K HA -0.048 4.272 4.320 -0.000 0.000 0.572 25 K C -0.634 176.044 176.600 0.131 0.000 2.579 25 K CA 0.426 56.813 56.287 0.168 0.000 2.030 25 K CB -0.827 31.735 32.500 0.103 0.000 2.527 25 K HN 0.226 nan 8.250 nan 0.000 0.150 26 V N -1.317 118.650 119.914 0.087 0.000 3.513 26 V HA 0.573 4.693 4.120 -0.000 0.000 0.297 26 V C 0.687 176.812 176.094 0.051 0.000 1.058 26 V CA 0.078 62.415 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 0.901 nan 8.190 nan 0.000 0.436 27 K N -0.908 119.516 120.400 0.040 0.000 2.744 27 K HA 0.329 4.649 4.320 -0.000 0.000 0.165 27 K C 0.542 177.158 176.600 0.028 0.000 1.171 27 K CA 0.467 56.774 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 1.428 110.245 108.800 0.029 0.000 2.580 28 G HA2 0.153 4.113 3.960 -0.000 0.000 0.225 28 G HA3 0.153 4.113 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 44.576 45.100 0.028 0.000 1.068 28 G HN 0.101 nan 8.290 nan 0.000 0.564 29 P HA 0.179 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 0.012 63.135 63.100 0.037 0.000 1.189 29 P CB 0.133 31.861 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 57.351 56.287 0.005 0.000 1.684 30 K CB -1.767 30.729 32.500 -0.007 0.000 1.997 30 K HN 0.687 nan 8.250 nan 0.000 0.306 31 G N 1.860 110.661 108.800 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 -0.351 174.553 174.900 0.007 0.000 1.319 31 G CA 0.541 45.644 45.100 0.005 0.000 1.060 31 G HN 0.694 nan 8.290 nan 0.000 0.487 32 E N 1.267 121.479 120.200 0.019 0.000 2.238 32 E HA -0.224 4.126 4.350 -0.000 0.000 0.219 32 E C 0.132 176.745 176.600 0.023 0.000 1.275 32 E CA 0.035 56.449 56.400 0.023 0.000 0.714 32 E CB -1.732 27.976 29.700 0.013 0.000 1.154 32 E HN 0.291 nan 8.360 nan 0.000 0.363 33 L N 1.638 122.880 121.223 0.032 0.000 2.543 33 L HA 0.033 4.373 4.340 -0.000 0.000 0.285 33 L C 0.365 177.256 176.870 0.036 0.000 1.236 33 L CA 1.349 56.208 54.840 0.032 0.000 0.871 33 L CB 0.393 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 5.216 119.777 114.554 0.012 0.000 2.834 34 T HA 0.276 4.626 4.350 -0.000 0.000 0.298 34 T C 1.370 176.066 174.700 -0.007 0.000 0.966 34 T CA -0.305 61.792 62.100 -0.005 0.000 1.141 34 T CB 0.879 69.730 68.868 -0.028 0.000 0.905 34 T HN 0.557 nan 8.240 nan 0.000 0.535 35 V N 1.816 121.732 119.914 0.002 0.000 2.627 35 V HA 0.299 4.419 4.120 -0.000 0.000 0.239 35 V C -2.089 173.768 176.094 -0.394 0.000 1.077 35 V CA -0.614 61.674 62.300 -0.019 0.000 1.103 35 V CB -2.085 29.936 31.823 0.330 0.000 0.802 35 V HN 0.599 nan 8.190 nan 0.000 0.482 36 P HA -0.193 nan 4.420 nan 0.000 0.218 36 P C -1.386 175.587 177.300 -0.545 0.000 1.008 36 P CA 1.368 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 0.781 121.104 120.300 0.038 0.000 2.570 37 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 37 Y C 1.849 177.764 175.900 0.025 0.000 1.014 37 Y CA -0.771 57.368 58.100 0.064 0.000 1.063 37 Y CB 1.240 39.801 38.460 0.168 0.000 1.272 37 Y HN 0.172 nan 8.280 nan 0.000 0.477 38 N N -0.460 118.359 118.700 0.199 0.000 2.062 38 N HA -0.109 4.631 4.740 -0.000 0.000 0.221 38 N C 0.678 176.235 175.510 0.078 0.000 1.230 38 N CA 1.521 54.628 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 0.667 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 0.097 4.447 4.350 -0.000 0.000 0.259 39 T C 0.354 175.079 174.700 0.042 0.000 0.855 39 T CA -0.227 61.900 62.100 0.045 0.000 0.865 39 T CB 0.068 68.954 68.868 0.029 0.000 1.270 39 T HN 0.138 nan 8.240 nan 0.000 0.563 40 E N 0.681 120.896 120.200 0.024 0.000 2.478 40 E HA 0.234 4.584 4.350 -0.000 0.000 0.194 40 E C -0.191 176.391 176.600 -0.029 0.000 1.045 40 E CA 0.243 56.659 56.400 0.026 0.000 0.868 40 E CB 0.559 30.265 29.700 0.010 0.000 0.885 40 E HN 0.340 nan 8.360 nan 0.000 0.505 41 L N 0.117 121.316 121.223 -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 1.957 43.956 42.059 -0.100 0.000 1.279 41 L HN -0.108 nan 8.230 nan 0.000 0.412 42 T N 0.454 115.031 114.554 0.038 0.000 3.550 42 T HA 0.278 4.628 4.350 -0.000 0.000 0.186 42 T C -0.221 174.512 174.700 0.054 0.000 0.864 42 T CA 0.276 62.455 62.100 0.130 0.000 0.981 42 T CB 0.513 69.472 68.868 0.151 0.000 1.099 42 T HN 0.218 nan 8.240 nan 0.000 0.308 43 V N 1.979 121.909 119.914 0.026 0.000 3.598 43 V HA -0.115 4.005 4.120 -0.000 0.000 0.514 43 V C -0.285 175.799 176.094 -0.016 0.000 0.682 43 V CA 0.049 62.327 62.300 -0.038 0.000 2.068 43 V CB -0.353 31.397 31.823 -0.122 0.000 2.488 43 V HN 0.784 nan 8.190 nan 0.000 0.512 44 R N 1.886 122.379 120.500 -0.012 0.000 2.854 44 R HA 0.593 4.933 4.340 -0.000 0.000 0.271 44 R C -0.117 176.165 176.300 -0.029 0.000 0.996 44 R CA -0.816 55.297 56.100 0.021 0.000 0.961 44 R CB 1.792 32.121 30.300 0.049 0.000 1.182 44 R HN 0.868 nan 8.270 nan 0.000 0.479 45 Q N 0.858 120.649 119.800 -0.016 0.000 2.432 45 Q HA -0.059 4.281 4.340 -0.000 0.000 0.264 45 Q C -0.687 175.304 176.000 -0.014 0.000 1.035 45 Q CA 0.842 56.629 55.803 -0.028 0.000 0.908 45 Q CB 0.751 29.486 28.738 -0.005 0.000 1.280 45 Q HN 0.655 nan 8.270 nan 0.000 0.455 46 D N 0.660 121.049 120.400 -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 54.832 54.000 -0.011 0.000 0.797 46 D CB 0.349 41.140 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 0.272 175.167 174.900 -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 -0.120 120.276 120.400 -0.007 0.000 2.265 48 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 48 D C 1.323 177.616 176.300 -0.012 0.000 0.977 48 D CA 1.906 55.901 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 -0.502 119.290 119.800 -0.014 0.000 2.293 49 Q HA 0.435 4.775 4.340 -0.000 0.000 0.216 49 Q C -0.038 175.947 176.000 -0.025 0.000 1.003 49 Q CA -0.712 55.081 55.803 -0.018 0.000 0.995 49 Q CB 1.112 29.841 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 0.380 42.407 42.059 -0.053 0.000 1.513 50 L HN 0.472 nan 8.230 nan 0.000 0.471 51 L N -1.168 120.041 121.223 -0.023 0.000 2.332 51 L HA 0.744 5.084 4.340 -0.000 0.000 0.242 51 L C -0.768 176.112 176.870 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 0.233 nan 8.230 nan 0.000 0.419 52 V N 0.454 120.388 119.914 0.034 0.000 2.914 52 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 52 V C -1.453 174.658 176.094 0.028 0.000 1.084 52 V CA -0.223 62.133 62.300 0.094 0.000 0.963 52 V CB 1.893 33.783 31.823 0.111 0.000 1.025 52 V HN 0.851 nan 8.190 nan 0.000 0.432 53 E N 5.046 125.229 120.200 -0.029 0.000 2.410 53 E HA 0.634 4.984 4.350 -0.000 0.000 0.269 53 E C -1.091 175.372 176.600 -0.230 0.000 0.937 53 E CA -1.355 54.974 56.400 -0.118 0.000 0.793 53 E CB 2.147 31.785 29.700 -0.103 0.000 1.314 53 E HN 0.598 nan 8.360 nan 0.000 0.447 54 R N 0.740 121.085 120.500 -0.258 0.000 2.891 54 R HA 0.324 4.664 4.340 -0.000 0.000 0.202 54 R C -2.449 173.613 176.300 -0.396 0.000 1.510 54 R CA -0.464 55.374 56.100 -0.436 0.000 1.294 54 R CB 0.121 30.271 30.300 -0.250 0.000 1.556 54 R HN 0.369 nan 8.270 nan 0.000 0.694 55 P HA 0.132 nan 4.420 nan 0.000 0.247 55 P C -0.999 176.188 177.300 -0.189 0.000 1.225 55 P CA 0.413 63.395 63.100 -0.196 0.000 0.768 55 P CB 0.577 32.241 31.700 -0.060 0.000 1.020 56 S N 0.123 115.623 115.700 -0.332 0.000 2.582 56 S HA 0.237 4.707 4.470 -0.000 0.000 0.296 56 S C -1.214 173.286 174.600 -0.166 0.000 1.118 56 S CA -0.988 57.110 58.200 -0.170 0.000 0.947 56 S CB 0.213 63.396 63.200 -0.028 0.000 1.131 56 S HN 0.083 nan 8.310 nan 0.000 0.453 57 D N 4.263 124.609 120.400 -0.089 0.000 2.341 57 D HA 0.540 5.180 4.640 -0.000 0.000 0.235 57 D C 0.943 177.239 176.300 -0.006 0.000 1.265 57 D CA 0.629 54.598 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 1.468 nan 8.370 nan 0.000 0.462 58 A N 0.196 123.020 122.820 0.007 0.000 6.086 58 A HA -0.196 4.124 4.320 -0.000 0.000 0.252 58 A C 0.047 177.666 177.584 0.057 0.000 2.197 58 A CA 0.507 52.561 52.037 0.029 0.000 0.706 58 A CB -1.446 17.569 19.000 0.025 0.000 1.023 58 A HN 0.737 nan 8.150 nan 0.000 0.358 59 Q N 0.365 120.197 119.800 0.054 0.000 2.489 59 Q HA 0.302 4.642 4.340 -0.000 0.000 0.231 59 Q C 0.291 176.339 176.000 0.079 0.000 1.273 59 Q CA 0.618 56.458 55.803 0.062 0.000 0.898 59 Q CB 0.353 29.116 28.738 0.042 0.000 1.545 59 Q HN 0.542 nan 8.270 nan 0.000 0.538 60 K N 0.422 120.899 120.400 0.128 0.000 2.504 60 K HA 0.058 4.378 4.320 -0.000 0.000 0.189 60 K C -0.177 176.523 176.600 0.167 0.000 1.803 60 K CA 0.181 56.562 56.287 0.157 0.000 1.040 60 K CB 0.699 33.330 32.500 0.218 0.000 1.587 60 K HN 0.359 nan 8.250 nan 0.000 0.584 61 H N -0.268 118.823 119.070 0.035 0.000 2.907 61 H HA 0.353 4.909 4.556 -0.000 0.000 0.233 61 H C -0.383 175.026 175.328 0.135 0.000 1.285 61 H CA -0.190 55.894 56.048 0.060 0.000 0.981 61 H CB 0.651 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 0.294 120.891 120.500 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 0.486 56.656 56.100 0.116 0.000 1.415 62 R CB 0.610 30.968 30.300 0.097 0.000 1.331 62 R HN 0.319 nan 8.270 nan 0.000 0.719 63 A N -0.626 122.231 122.820 0.060 0.000 2.011 63 A HA 0.174 4.494 4.320 -0.000 0.000 0.170 63 A C 0.388 177.995 177.584 0.039 0.000 1.938 63 A CA -0.001 52.059 52.037 0.038 0.000 1.498 63 A CB 0.538 19.556 19.000 0.030 0.000 1.619 63 A HN 0.109 nan 8.150 nan 0.000 0.343 64 L N 0.780 122.031 121.223 0.047 0.000 3.016 64 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 64 L C -0.050 176.889 176.870 0.115 0.000 1.182 64 L CA 0.786 55.663 54.840 0.061 0.000 0.997 64 L CB -0.135 41.939 42.059 0.025 0.000 1.354 64 L HN 0.642 nan 8.230 nan 0.000 0.569 65 H N -1.089 117.976 119.070 -0.008 0.000 3.060 65 H HA 0.441 4.997 4.556 -0.000 0.000 0.330 65 H C 0.162 175.506 175.328 0.027 0.000 1.305 65 H CA 0.726 56.777 56.048 0.005 0.000 1.209 65 H CB 2.288 32.054 29.762 0.006 0.000 1.913 65 H HN 0.003 nan 8.280 nan 0.000 0.534 66 G N 2.009 110.452 108.800 -0.595 0.000 2.164 66 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.154 66 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.154 66 G C -0.469 174.289 174.900 -0.236 0.000 1.014 66 G CA 0.072 44.989 45.100 -0.305 0.000 0.683 66 G HN 0.798 nan 8.290 nan 0.000 0.500 67 L N 0.817 121.865 121.223 -0.291 0.000 2.310 67 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 67 L C 1.028 177.818 176.870 -0.134 0.000 1.432 67 L CA 0.997 55.742 54.840 -0.159 0.000 0.696 67 L CB -0.237 41.773 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 -0.086 0.000 1.004 68 T CA -0.115 61.921 62.100 -0.106 0.000 1.069 68 T CB -0.009 68.800 68.868 -0.098 0.000 1.005 68 T HN 0.213 nan 8.240 nan 0.000 0.472 69 R N 1.608 122.045 120.500 -0.105 0.000 2.346 69 R HA 0.244 4.584 4.340 -0.000 0.000 0.225 69 R C 0.910 177.177 176.300 -0.055 0.000 0.987 69 R CA 0.383 56.437 56.100 -0.077 0.000 1.106 69 R CB -0.379 29.877 30.300 -0.073 0.000 1.090 69 R HN 0.479 nan 8.270 nan 0.000 0.502 70 T N -0.180 114.344 114.554 -0.049 0.000 3.044 70 T HA 0.112 4.462 4.350 -0.000 0.000 0.237 70 T C 1.764 176.457 174.700 -0.011 0.000 1.001 70 T CA 0.021 62.102 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 2.052 123.278 121.223 0.005 0.000 2.549 71 L HA -0.052 4.288 4.340 -0.000 0.000 0.230 71 L C 2.316 179.204 176.870 0.030 0.000 1.162 71 L CA 0.297 55.154 54.840 0.027 0.000 0.834 71 L CB -0.670 41.427 42.059 0.063 0.000 0.947 71 L HN 0.145 nan 8.230 nan 0.000 0.452 72 V N 0.049 119.971 119.914 0.013 0.000 2.392 72 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 72 V C 2.778 178.880 176.094 0.013 0.000 1.059 72 V CA 1.737 64.043 62.300 0.009 0.000 1.051 72 V CB -0.906 30.909 31.823 -0.014 0.000 0.658 72 V HN 0.556 nan 8.190 nan 0.000 0.455 73 A N 0.745 123.569 122.820 0.007 0.000 1.917 73 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 73 A C 2.060 179.655 177.584 0.019 0.000 1.182 73 A CA 2.377 54.420 52.037 0.010 0.000 0.633 73 A CB -0.971 18.030 19.000 0.002 0.000 0.819 73 A HN 0.621 nan 8.150 nan 0.000 0.448 74 N N -0.226 118.485 118.700 0.019 0.000 2.334 74 N HA -0.077 4.663 4.740 -0.000 0.000 0.187 74 N C 1.268 176.793 175.510 0.025 0.000 1.016 74 N CA 1.726 54.788 53.050 0.020 0.000 0.879 74 N CB -0.215 38.282 38.487 0.018 0.000 0.965 74 N HN 0.414 nan 8.380 nan 0.000 0.438 75 A N -1.332 121.506 122.820 0.031 0.000 2.229 75 A HA 0.249 4.569 4.320 -0.000 0.000 0.211 75 A C 2.061 179.670 177.584 0.042 0.000 1.193 75 A CA -0.008 52.049 52.037 0.034 0.000 0.879 75 A CB 0.025 19.048 19.000 0.039 0.000 0.911 75 A HN 0.116 nan 8.150 nan 0.000 0.492 76 V N 0.626 120.562 119.914 0.037 0.000 2.343 76 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 76 V C 0.916 177.050 176.094 0.066 0.000 1.051 76 V CA 1.532 63.855 62.300 0.038 0.000 1.036 76 V CB -0.644 31.192 31.823 0.021 0.000 0.654 76 V HN 0.383 nan 8.190 nan 0.000 0.451 77 K N 0.910 121.361 120.400 0.086 0.000 2.062 77 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 77 K C 0.819 177.582 176.600 0.273 0.000 1.113 77 K CA 0.899 57.288 56.287 0.169 0.000 1.096 77 K CB -0.241 32.356 32.500 0.161 0.000 1.099 77 K HN 0.452 nan 8.250 nan 0.000 0.350 78 G N 0.102 109.084 108.800 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 0.732 175.735 174.900 0.172 0.000 1.078 78 G CA -0.078 45.230 45.100 0.347 0.000 0.805 78 G HN 0.379 nan 8.290 nan 0.000 0.472 79 V N 0.691 120.665 119.914 0.100 0.000 3.141 79 V HA 0.433 4.553 4.120 -0.000 0.000 0.265 79 V C 1.688 177.812 176.094 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 32.587 31.823 0.044 0.000 0.743 79 V HN 1.120 nan 8.190 nan 0.000 0.492 80 S N -2.341 113.390 115.700 0.052 0.000 2.571 80 S HA 0.065 4.535 4.470 -0.000 0.000 0.205 80 S C 0.433 175.034 174.600 0.002 0.000 0.865 80 S CA 0.281 58.495 58.200 0.023 0.000 1.315 80 S CB -0.506 62.702 63.200 0.013 0.000 0.952 80 S HN 0.637 nan 8.310 nan 0.000 0.363 81 D N 0.858 121.264 120.400 0.010 0.000 2.380 81 D HA 0.545 5.185 4.640 -0.000 0.000 0.254 81 D C 0.691 176.930 176.300 -0.101 0.000 1.288 81 D CA 1.082 55.067 54.000 -0.025 0.000 1.008 81 D CB 0.812 41.614 40.800 0.003 0.000 1.099 81 D HN 0.442 nan 8.370 nan 0.000 0.537 82 G N -1.608 107.082 108.800 -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 -1.603 173.074 174.900 -0.371 0.000 1.344 82 G CA -0.540 44.266 45.100 -0.490 0.000 1.050 82 G HN 0.550 nan 8.290 nan 0.000 0.532 83 Y N -3.866 116.428 120.300 -0.009 0.000 2.604 83 Y HA 0.701 5.251 4.550 -0.000 0.000 0.331 83 Y C 0.217 176.112 175.900 -0.009 0.000 1.158 83 Y CA -0.497 57.596 58.100 -0.013 0.000 1.056 83 Y CB 1.525 39.975 38.460 -0.016 0.000 1.330 83 Y HN 0.689 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 0.681 62.840 62.100 0.099 0.000 1.117 84 T CB -0.456 68.432 68.868 0.032 0.000 1.129 84 T HN 1.330 nan 8.240 nan 0.000 0.514 85 I N 1.907 122.513 120.570 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 0.650 61.984 61.300 0.056 0.000 2.663 85 I CB -1.989 36.036 38.000 0.042 0.000 1.913 85 I HN 0.404 nan 8.210 nan 0.000 0.326 86 N N 5.982 124.730 118.700 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 52.300 53.050 0.095 0.000 0.903 86 N CB 1.670 40.197 38.487 0.066 0.000 1.218 86 N HN 0.322 nan 8.380 nan 0.000 0.487 87 L N 1.441 122.761 121.223 0.162 0.000 2.277 87 L HA 0.565 4.905 4.340 -0.000 0.000 0.254 87 L C -0.260 176.767 176.870 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 0.091 120.453 120.200 0.271 0.000 2.404 88 E HA 0.842 5.192 4.350 -0.000 0.000 0.264 88 E C -1.609 175.216 176.600 0.375 0.000 0.946 88 E CA -0.683 55.968 56.400 0.419 0.000 0.806 88 E CB 2.007 31.834 29.700 0.210 0.000 1.334 88 E HN 0.164 nan 8.360 nan 0.000 0.429 89 L N 0.539 122.006 121.223 0.408 0.000 2.556 89 L HA 0.416 4.756 4.340 -0.000 0.000 0.257 89 L C -0.878 176.057 176.870 0.109 0.000 0.955 89 L CA -0.335 54.542 54.840 0.061 0.000 0.850 89 L CB 2.134 43.939 42.059 -0.424 0.000 1.398 89 L HN 0.541 nan 8.230 nan 0.000 0.412 90 R N 1.217 121.739 120.500 0.037 0.000 2.549 90 R HA 0.245 4.585 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 1.281 31.645 30.300 0.108 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 -0.012 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 0.296 175.177 174.900 -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 1.392 121.307 119.914 0.001 0.000 5.406 92 V HA -0.065 4.055 4.120 -0.000 0.000 0.323 92 V C 1.361 177.448 176.094 -0.013 0.000 0.668 92 V CA 1.162 63.458 62.300 -0.007 0.000 1.227 92 V CB -1.783 30.024 31.823 -0.028 0.000 1.455 92 V HN 2.440 nan 8.190 nan 0.000 0.456 93 G N 2.988 111.802 108.800 0.024 0.000 2.888 93 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.441 93 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.441 93 G C -0.754 174.201 174.900 0.092 0.000 1.461 93 G CA 0.188 45.323 45.100 0.058 0.000 0.897 93 G HN 1.986 nan 8.290 nan 0.000 0.547 94 F N 1.534 121.480 119.950 -0.006 0.000 2.959 94 F HA 0.604 5.131 4.527 -0.000 0.000 0.379 94 F C 0.131 175.924 175.800 -0.012 0.000 1.215 94 F CA -1.047 56.950 58.000 -0.005 0.000 1.190 94 F CB 0.751 39.755 39.000 0.006 0.000 1.574 94 F HN 0.444 nan 8.300 nan 0.000 0.575 95 R N 3.824 124.460 120.500 0.227 0.000 2.538 95 R HA 0.821 5.161 4.340 -0.000 0.000 0.292 95 R C -1.522 174.817 176.300 0.065 0.000 1.008 95 R CA -0.981 55.206 56.100 0.145 0.000 0.896 95 R CB 1.817 32.153 30.300 0.060 0.000 1.187 95 R HN 0.524 nan 8.270 nan 0.000 0.440 96 A N 2.913 125.768 122.820 0.057 0.000 2.513 96 A HA 0.504 4.824 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 -0.060 0.000 0.864 96 A CB 1.343 20.297 19.000 -0.077 0.000 1.373 96 A HN 0.363 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 5.005 4.320 -0.000 0.000 0.241 97 K C 0.549 177.057 176.600 -0.154 0.000 0.994 97 K CA -0.522 55.706 56.287 -0.100 0.000 0.839 97 K CB 1.939 34.411 32.500 -0.046 0.000 1.244 97 K HN 0.792 nan 8.250 nan 0.000 0.443 98 L N -1.919 119.260 121.223 -0.073 0.000 2.586 98 L HA 0.280 4.620 4.340 -0.000 0.000 0.204 98 L C 1.043 177.912 176.870 -0.002 0.000 1.053 98 L CA 0.193 55.008 54.840 -0.040 0.000 0.856 98 L CB -0.412 41.691 42.059 0.074 0.000 1.192 98 L HN 0.719 nan 8.230 nan 0.000 0.484 99 T N -0.118 114.442 114.554 0.011 0.000 3.703 99 T HA -0.047 4.303 4.350 -0.000 0.000 0.363 99 T C 0.642 175.354 174.700 0.020 0.000 0.761 99 T CA 1.546 63.654 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 1.391 nan 8.240 nan 0.000 0.732 100 G N 0.203 109.024 108.800 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 -0.833 174.105 174.900 0.062 0.000 0.902 100 G CA -0.064 45.059 45.100 0.039 0.000 1.168 100 G HN 0.534 nan 8.290 nan 0.000 0.383 101 K N 0.862 121.298 120.400 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 0.372 56.714 56.287 0.091 0.000 0.798 101 K CB 1.563 34.103 32.500 0.068 0.000 0.953 101 K HN 1.300 nan 8.250 nan 0.000 0.588 102 A N 1.653 124.508 122.820 0.058 0.000 2.913 102 A HA 0.187 4.507 4.320 -0.000 0.000 0.284 102 A C -1.060 176.487 177.584 -0.061 0.000 1.273 102 A CA -0.675 51.372 52.037 0.016 0.000 0.899 102 A CB 0.174 19.179 19.000 0.009 0.000 1.444 102 A HN 0.409 nan 8.150 nan 0.000 0.586 103 L N 0.819 121.946 121.223 -0.159 0.000 2.483 103 L HA 0.228 4.568 4.340 -0.000 0.000 0.276 103 L C 1.565 178.319 176.870 -0.192 0.000 1.213 103 L CA 0.707 55.336 54.840 -0.352 0.000 0.843 103 L CB 0.654 42.201 42.059 -0.853 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 -0.165 0.000 2.201 104 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 104 E C 0.008 176.548 176.600 -0.100 0.000 0.957 104 E CA 0.325 56.664 56.400 -0.100 0.000 0.858 104 E CB 0.310 29.967 29.700 -0.072 0.000 0.816 104 E HN 0.726 nan 8.360 nan 0.000 0.475 105 M N 1.195 120.720 119.600 -0.125 0.000 4.043 105 M HA -0.211 4.269 4.480 -0.000 0.000 0.157 105 M C -1.224 175.017 176.300 -0.098 0.000 1.531 105 M CA 0.411 55.640 55.300 -0.119 0.000 1.096 105 M CB -1.469 31.060 32.600 -0.118 0.000 1.346 105 M HN -0.042 nan 8.290 nan 0.000 0.195 106 N N 4.373 123.023 118.700 -0.083 0.000 2.521 106 N HA 0.759 5.499 4.740 -0.000 0.000 0.236 106 N C -0.668 174.789 175.510 -0.087 0.000 1.067 106 N CA -0.562 52.447 53.050 -0.068 0.000 0.939 106 N CB 1.034 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 0.832 121.331 120.570 -0.118 0.000 2.715 107 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 107 I C 0.659 176.641 176.117 -0.224 0.000 1.371 107 I CA 0.269 61.480 61.300 -0.148 0.000 1.056 107 I CB 0.965 38.867 38.000 -0.163 0.000 1.339 107 I HN 0.665 nan 8.210 nan 0.000 0.425 108 G N 7.690 116.383 108.800 -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 -0.481 174.347 174.900 -0.120 0.000 1.162 108 G CA 0.663 45.637 45.100 -0.210 0.000 0.964 108 G HN 1.125 nan 8.290 nan 0.000 0.541 109 Y N 0.400 120.712 120.300 0.020 0.000 2.301 109 Y HA 0.768 5.318 4.550 -0.000 0.000 0.325 109 Y C 1.576 177.509 175.900 0.056 0.000 1.203 109 Y CA -0.247 57.877 58.100 0.040 0.000 1.255 109 Y CB 1.177 39.667 38.460 0.049 0.000 1.232 109 Y HN 0.270 nan 8.280 nan 0.000 0.501 110 S N -0.251 115.597 115.700 0.247 0.000 2.500 110 S HA -0.193 4.277 4.470 -0.000 0.000 0.239 110 S C 0.328 175.035 174.600 0.178 0.000 0.989 110 S CA 0.791 59.082 58.200 0.151 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 3.287 122.484 119.070 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 0.497 30.258 29.762 -0.003 0.000 1.511 111 H HN 0.052 nan 8.280 nan 0.000 0.483 112 P HA -0.310 nan 4.420 nan 0.000 0.228 112 P C -0.317 177.086 177.300 0.173 0.000 0.821 112 P CA 1.267 64.422 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 -1.228 118.780 119.914 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 0.557 62.951 62.300 0.157 0.000 1.992 113 V CB -1.593 30.371 31.823 0.236 0.000 2.437 113 V HN 0.270 nan 8.190 nan 0.000 0.499 114 I N 4.506 125.108 120.570 0.053 0.000 4.323 114 I HA 0.363 4.533 4.170 -0.000 0.000 0.328 114 I C 1.121 177.258 176.117 0.034 0.000 1.310 114 I CA 1.012 62.328 61.300 0.027 0.000 1.186 114 I CB -0.034 37.975 38.000 0.014 0.000 1.130 114 I HN 1.041 nan 8.210 nan 0.000 0.411 115 I N 0.801 121.401 120.570 0.049 0.000 9.107 115 I HA -0.319 3.851 4.170 -0.000 0.000 0.126 115 I C -0.463 175.694 176.117 0.066 0.000 1.831 115 I CA 0.507 61.844 61.300 0.062 0.000 2.089 115 I CB -0.068 37.982 38.000 0.084 0.000 3.893 115 I HN 0.295 nan 8.210 nan 0.000 0.185 116 E N 4.749 124.994 120.200 0.075 0.000 2.267 116 E HA 0.564 4.914 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 -2.106 54.339 56.400 0.075 0.000 0.764 116 E CB 1.219 30.948 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 -2.471 174.876 177.300 0.078 0.000 1.189 117 P CA -0.515 62.709 63.100 0.205 0.000 0.780 117 P CB 0.147 32.088 31.700 0.402 0.000 0.772 118 P HA -0.036 nan 4.420 nan 0.000 0.274 118 P C 0.749 178.032 177.300 -0.028 0.000 1.264 118 P CA -0.114 62.978 63.100 -0.013 0.000 0.795 118 P CB 0.459 32.138 31.700 -0.036 0.000 1.064 119 A N 0.801 123.602 122.820 -0.032 0.000 1.848 119 A HA -0.109 4.211 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 2.318 54.333 52.037 -0.037 0.000 0.637 119 A CB -2.119 16.859 19.000 -0.036 0.000 0.867 119 A HN 0.610 nan 8.150 nan 0.000 0.463 120 G N -1.391 107.357 108.800 -0.087 0.000 2.485 120 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.221 120 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.221 120 G C 0.983 175.786 174.900 -0.161 0.000 1.115 120 G CA 1.405 46.430 45.100 -0.125 0.000 0.751 120 G HN 0.581 nan 8.290 nan 0.000 0.567 121 V N 0.306 120.111 119.914 -0.182 0.000 3.342 121 V HA 0.152 4.272 4.120 -0.000 0.000 0.322 121 V C 1.936 177.771 176.094 -0.431 0.000 1.370 121 V CA 0.679 62.806 62.300 -0.289 0.000 1.170 121 V CB 0.051 31.703 31.823 -0.287 0.000 1.101 121 V HN 0.285 nan 8.190 nan 0.000 0.442 122 T N 1.887 116.309 114.554 -0.219 0.000 3.570 122 T HA 0.048 4.398 4.350 -0.000 0.000 0.258 122 T C 0.222 174.980 174.700 0.098 0.000 1.178 122 T CA 0.299 62.351 62.100 -0.080 0.000 1.002 122 T CB -1.295 67.597 68.868 0.041 0.000 0.993 122 T HN 0.419 nan 8.240 nan 0.000 0.567 123 F N -1.923 118.037 119.950 0.018 0.000 2.176 123 F HA -0.202 4.325 4.527 -0.000 0.000 0.326 123 F C 0.966 176.782 175.800 0.027 0.000 1.164 123 F CA 0.150 58.168 58.000 0.030 0.000 0.945 123 F CB -1.396 37.624 39.000 0.034 0.000 4.064 123 F HN 0.065 nan 8.300 nan 0.000 0.208 124 A N 0.252 123.219 122.820 0.244 0.000 1.921 124 A HA 0.619 4.939 4.320 -0.000 0.000 0.202 124 A C 1.338 178.996 177.584 0.122 0.000 1.721 124 A CA 0.980 53.101 52.037 0.141 0.000 1.025 124 A CB 0.261 19.323 19.000 0.102 0.000 1.060 124 A HN 1.784 nan 8.150 nan 0.000 0.535 125 V N -2.296 117.698 119.914 0.134 0.000 0.421 125 V HA -0.297 3.823 4.120 -0.000 0.000 0.092 125 V C -0.633 175.491 176.094 0.050 0.000 2.626 125 V CA 1.499 63.853 62.300 0.091 0.000 3.755 125 V CB -2.965 28.894 31.823 0.060 0.000 1.021 125 V HN 0.393 nan 8.190 nan 0.000 1.073 126 P HA -0.264 nan 4.420 nan 0.000 0.255 126 P C 0.376 177.675 177.300 -0.001 0.000 0.764 126 P CA 2.453 65.564 63.100 0.018 0.000 1.053 126 P CB -0.172 31.540 31.700 0.020 0.000 0.811 127 E N -0.028 120.161 120.200 -0.018 0.000 2.217 127 E HA 0.050 4.400 4.350 -0.000 0.000 0.279 127 E C -1.394 175.154 176.600 -0.088 0.000 1.068 127 E CA -1.232 55.134 56.400 -0.056 0.000 0.882 127 E CB 0.298 29.951 29.700 -0.078 0.000 1.039 127 E HN 0.371 nan 8.360 nan 0.000 0.418 128 P HA -0.144 nan 4.420 nan 0.000 0.215 128 P C 1.000 178.183 177.300 -0.196 0.000 1.157 128 P CA 1.120 64.187 63.100 -0.056 0.000 0.856 128 P CB 0.203 31.900 31.700 -0.005 0.000 0.786 129 T N 0.546 114.965 114.554 -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 -0.952 0.000 1.082 129 T CA 1.343 63.245 62.100 -0.331 0.000 1.123 129 T CB -0.423 68.336 68.868 -0.182 0.000 0.856 129 T HN 0.318 nan 8.240 nan 0.000 0.499 130 R N -0.231 119.686 120.500 -0.971 0.000 2.924 130 R HA 0.466 4.806 4.340 -0.000 0.000 0.233 130 R C -0.964 175.023 176.300 -0.522 0.000 1.685 130 R CA -0.570 54.806 56.100 -1.207 0.000 1.462 130 R CB -1.544 28.443 30.300 -0.522 0.000 1.542 130 R HN 0.062 nan 8.270 nan 0.000 0.667 131 I N 1.559 121.958 120.570 -0.285 0.000 3.229 131 I HA -0.170 4.000 4.170 -0.000 0.000 0.341 131 I C -0.214 175.983 176.117 0.132 0.000 1.181 131 I CA 1.287 62.674 61.300 0.145 0.000 1.491 131 I CB 0.296 38.560 38.000 0.439 0.000 1.281 131 I HN 0.707 nan 8.210 nan 0.000 0.524 132 D N 6.193 126.667 120.400 0.125 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 -0.366 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 0.252 nan 8.370 nan 0.000 0.503 133 V N 2.896 122.875 119.914 0.107 0.000 2.577 133 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 133 V C 0.270 176.386 176.094 0.037 0.000 1.042 133 V CA -0.910 61.421 62.300 0.052 0.000 0.872 133 V CB 1.884 33.675 31.823 -0.054 0.000 0.998 133 V HN 0.659 nan 8.190 nan 0.000 0.423 134 S N 3.209 118.924 115.700 0.025 0.000 3.122 134 S HA 0.113 4.583 4.470 -0.000 0.000 0.249 134 S C 1.142 175.677 174.600 -0.108 0.000 1.334 134 S CA 0.060 58.286 58.200 0.043 0.000 1.251 134 S CB -0.246 62.975 63.200 0.035 0.000 1.034 134 S HN 1.030 nan 8.310 nan 0.000 0.478 135 G N 2.311 111.062 108.800 -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 0.455 175.244 174.900 -0.186 0.000 0.898 135 G CA -0.376 44.642 45.100 -0.135 0.000 1.645 135 G HN 0.765 nan 8.290 nan 0.000 0.459 136 I N -0.623 119.753 120.570 -0.323 0.000 3.595 136 I HA 0.410 4.580 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 -0.596 60.461 61.300 -0.405 0.000 1.223 136 I CB 0.404 38.060 38.000 -0.574 0.000 1.455 136 I HN 0.084 nan 8.210 nan 0.000 0.456 137 D N 1.122 121.449 120.400 -0.122 0.000 2.929 137 D HA 0.096 4.736 4.640 -0.000 0.000 0.291 137 D C 0.618 176.892 176.300 -0.044 0.000 1.086 137 D CA 0.252 54.205 54.000 -0.078 0.000 0.971 137 D CB 0.329 41.083 40.800 -0.077 0.000 1.275 137 D HN 0.042 nan 8.370 nan 0.000 0.469 138 K N 0.139 120.520 120.400 -0.031 0.000 3.209 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.289 138 K C 0.749 177.339 176.600 -0.016 0.000 1.191 138 K CA 0.846 57.126 56.287 -0.011 0.000 0.851 138 K CB -1.725 30.777 32.500 0.003 0.000 1.242 138 K HN 0.480 nan 8.250 nan 0.000 0.480 139 Q N -0.290 119.495 119.800 -0.025 0.000 2.459 139 Q HA 0.182 4.522 4.340 -0.000 0.000 0.260 139 Q C 0.206 176.191 176.000 -0.025 0.000 0.828 139 Q CA -0.054 55.734 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 2.368 123.570 121.223 -0.034 0.000 2.839 140 L HA 0.290 4.630 4.340 -0.000 0.000 0.259 140 L C 0.569 177.413 176.870 -0.043 0.000 1.369 140 L CA -0.381 54.437 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 -3.662 116.235 119.914 -0.027 0.000 2.806 141 V HA 0.333 4.453 4.120 -0.000 0.000 0.239 141 V C 1.826 177.916 176.094 -0.006 0.000 1.113 141 V CA 1.171 63.460 62.300 -0.019 0.000 1.137 141 V CB -0.190 31.629 31.823 -0.007 0.000 0.865 141 V HN 0.378 nan 8.190 nan 0.000 0.482 142 G N -1.122 107.674 108.800 -0.007 0.000 2.796 142 G HA2 0.006 3.966 3.960 -0.000 0.000 0.210 142 G HA3 0.006 3.966 3.960 -0.000 0.000 0.210 142 G C 1.427 176.332 174.900 0.009 0.000 1.146 142 G CA 0.669 45.769 45.100 0.000 0.000 0.779 142 G HN 0.474 nan 8.290 nan 0.000 0.535 143 Q N 0.473 120.274 119.800 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 1.861 57.667 55.803 0.005 0.000 0.838 143 Q CB -0.086 28.651 28.738 -0.003 0.000 0.900 143 Q HN 0.408 nan 8.270 nan 0.000 0.436 144 V N -1.913 118.004 119.914 0.005 0.000 2.515 144 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 144 V C 2.129 178.245 176.094 0.036 0.000 1.058 144 V CA 1.522 63.829 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 0.712 123.554 122.820 0.037 0.000 1.972 145 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 145 A C 2.312 179.931 177.584 0.059 0.000 1.169 145 A CA 1.963 54.035 52.037 0.060 0.000 0.635 145 A CB -0.759 18.280 19.000 0.064 0.000 0.810 145 A HN 0.977 nan 8.150 nan 0.000 0.446 146 A N -0.669 122.178 122.820 0.045 0.000 2.238 146 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 146 A C 1.416 179.020 177.584 0.033 0.000 1.179 146 A CA 0.725 52.786 52.037 0.040 0.000 0.827 146 A CB -0.487 18.533 19.000 0.033 0.000 0.856 146 A HN 0.486 nan 8.150 nan 0.000 0.488 147 N N -0.101 118.621 118.700 0.035 0.000 2.635 147 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 147 N C 0.858 176.387 175.510 0.031 0.000 1.155 147 N CA 1.367 54.439 53.050 0.037 0.000 0.927 147 N CB 0.083 38.601 38.487 0.051 0.000 0.976 147 N HN 0.461 nan 8.380 nan 0.000 0.448 148 V N -3.136 116.792 119.914 0.023 0.000 2.915 148 V HA 0.502 4.622 4.120 -0.000 0.000 0.364 148 V C -0.256 175.839 176.094 0.001 0.000 1.354 148 V CA -0.574 61.728 62.300 0.004 0.000 1.213 148 V CB 0.047 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 1.012 121.519 120.500 0.011 0.000 2.687 149 R HA 0.662 5.002 4.340 -0.000 0.000 0.264 149 R C -0.000 176.308 176.300 0.013 0.000 1.715 149 R CA -0.058 56.048 56.100 0.010 0.000 1.633 149 R CB 1.056 31.367 30.300 0.018 0.000 1.353 149 R HN 0.276 nan 8.270 nan 0.000 0.653 150 K N -0.809 119.599 120.400 0.013 0.000 2.191 150 K HA 0.061 4.381 4.320 -0.000 0.000 0.154 150 K C 0.133 176.746 176.600 0.021 0.000 1.928 150 K CA 0.898 57.195 56.287 0.016 0.000 1.002 150 K CB 0.399 32.910 32.500 0.019 0.000 1.876 150 K HN 0.139 nan 8.250 nan 0.000 0.477 151 V N -1.966 117.961 119.914 0.021 0.000 5.044 151 V HA 0.277 4.397 4.120 -0.000 0.000 0.132 151 V C 1.078 177.186 176.094 0.024 0.000 1.180 151 V CA 0.273 62.593 62.300 0.033 0.000 1.156 151 V CB -0.254 31.597 31.823 0.047 0.000 1.523 151 V HN 0.036 nan 8.190 nan 0.000 0.618 152 R N 2.210 122.709 120.500 -0.001 0.000 2.362 152 R HA 0.184 4.524 4.340 -0.000 0.000 0.204 152 R C 0.480 176.764 176.300 -0.026 0.000 1.088 152 R CA 0.105 56.188 56.100 -0.029 0.000 1.121 152 R CB -1.513 28.745 30.300 -0.070 0.000 0.954 152 R HN 0.591 nan 8.270 nan 0.000 0.478 153 K N 2.163 122.556 120.400 -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 56.115 56.287 -0.016 0.000 1.159 153 K CB -0.196 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 0.111 63.172 63.100 -0.064 0.000 0.772 154 P CB 0.464 32.114 31.700 -0.084 0.000 0.855 155 D N 1.293 121.652 120.400 -0.068 0.000 2.455 155 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 155 D C 0.646 176.927 176.300 -0.032 0.000 1.138 155 D CA 0.243 54.251 54.000 0.014 0.000 0.877 155 D CB 0.639 41.467 40.800 0.048 0.000 1.187 155 D HN 0.288 nan 8.370 nan 0.000 0.451 156 A N 3.030 125.820 122.820 -0.050 0.000 2.324 156 A HA 0.084 4.404 4.320 -0.000 0.000 0.240 156 A C -0.133 177.138 177.584 -0.522 0.000 1.347 156 A CA 0.346 52.213 52.037 -0.283 0.000 1.036 156 A CB -0.508 18.285 19.000 -0.344 0.000 0.917 156 A HN 0.510 nan 8.150 nan 0.000 0.519 157 Y N -0.838 119.421 120.300 -0.069 0.000 2.941 157 Y HA 0.196 4.746 4.550 -0.000 0.000 0.133 157 Y C 1.451 177.365 175.900 0.024 0.000 0.874 157 Y CA -0.193 57.919 58.100 0.020 0.000 1.843 157 Y CB -0.517 38.032 38.460 0.148 0.000 1.233 157 Y HN 0.494 nan 8.280 nan 0.000 0.325 158 H N 0.143 119.327 119.070 0.189 0.000 2.767 158 H HA 0.263 4.819 4.556 -0.000 0.000 0.380 158 H C 0.490 175.846 175.328 0.045 0.000 1.409 158 H CA 0.003 56.102 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 1.476 110.326 108.800 0.084 0.000 3.343 159 G HA2 0.115 4.074 3.960 -0.000 0.000 0.279 159 G HA3 0.115 4.074 3.960 -0.000 0.000 0.279 159 G C 0.709 175.599 174.900 -0.016 0.000 0.919 159 G CA -0.724 44.371 45.100 -0.009 0.000 1.812 159 G HN 0.656 nan 8.290 nan 0.000 0.584 160 K N 0.553 120.895 120.400 -0.096 0.000 2.918 160 K HA 0.474 4.794 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 0.336 56.587 56.287 -0.060 0.000 1.187 160 K CB -0.836 31.580 32.500 -0.140 0.000 1.413 160 K HN 0.276 nan 8.250 nan 0.000 0.556 161 G N 0.696 109.470 108.800 -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 0.492 175.374 174.900 -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 3.626 123.507 119.914 -0.055 0.000 2.420 162 V HA 0.470 4.590 4.120 -0.000 0.000 0.274 162 V C 0.444 176.451 176.094 -0.145 0.000 1.003 162 V CA 0.891 63.153 62.300 -0.063 0.000 1.092 162 V CB -0.713 31.071 31.823 -0.065 0.000 1.002 162 V HN 0.805 nan 8.190 nan 0.000 0.473 163 R N 4.924 125.347 120.500 -0.129 0.000 2.604 163 R HA 0.299 4.639 4.340 -0.000 0.000 0.261 163 R C -0.586 175.674 176.300 -0.066 0.000 1.080 163 R CA -0.742 55.212 56.100 -0.242 0.000 0.917 163 R CB 0.550 30.782 30.300 -0.113 0.000 1.252 163 R HN 0.418 nan 8.270 nan 0.000 0.456 164 F N 0.689 120.654 119.950 0.026 0.000 2.074 164 F HA 0.045 4.572 4.527 -0.000 0.000 0.290 164 F C 1.943 177.760 175.800 0.029 0.000 1.118 164 F CA 1.068 59.084 58.000 0.026 0.000 1.199 164 F CB 0.173 39.184 39.000 0.018 0.000 1.012 164 F HN 0.366 nan 8.300 nan 0.000 0.472 165 V N -1.923 118.117 119.914 0.211 0.000 3.142 165 V HA 0.388 4.508 4.120 -0.000 0.000 0.250 165 V C -0.418 175.723 176.094 0.079 0.000 1.774 165 V CA 0.615 62.989 62.300 0.122 0.000 1.003 165 V CB 0.893 32.784 31.823 0.113 0.000 0.935 165 V HN 0.389 nan 8.190 nan 0.000 0.371 166 G N 1.594 110.444 108.800 0.083 0.000 3.100 166 G HA2 0.426 4.386 3.960 -0.000 0.000 0.233 166 G HA3 0.426 4.386 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 -0.169 44.960 45.100 0.049 0.000 0.453 166 G HN 0.386 nan 8.290 nan 0.000 0.329 167 E N 0.212 120.433 120.200 0.035 0.000 2.355 167 E HA 0.537 4.887 4.350 -0.000 0.000 0.261 167 E C 0.382 176.988 176.600 0.010 0.000 0.943 167 E CA -0.890 55.535 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 0.688 120.498 119.800 0.017 0.000 2.259 168 Q HA 0.157 4.497 4.340 -0.000 0.000 0.228 168 Q C 0.934 176.929 176.000 -0.008 0.000 0.909 168 Q CA 0.149 55.955 55.803 0.006 0.000 0.948 168 Q CB -0.291 28.455 28.738 0.013 0.000 1.041 168 Q HN 0.613 nan 8.270 nan 0.000 0.445 169 I N 0.240 120.791 120.570 -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 -0.420 37.500 38.000 -0.135 0.000 1.057 169 I HN 0.233 nan 8.210 nan 0.000 0.413 170 A N 0.630 123.427 122.820 -0.039 0.000 6.560 170 A HA -0.186 4.134 4.320 -0.000 0.000 0.337 170 A C -0.307 177.259 177.584 -0.031 0.000 1.915 170 A CA 0.353 52.376 52.037 -0.024 0.000 0.634 170 A CB -1.259 17.732 19.000 -0.015 0.000 1.742 170 A HN 0.455 nan 8.150 nan 0.000 0.412 171 L N -1.646 119.571 121.223 -0.010 0.000 2.282 171 L HA 0.776 5.116 4.340 -0.000 0.000 0.288 171 L C 0.348 177.212 176.870 -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 43.144 42.059 0.049 0.000 1.209 171 L HN 0.646 nan 8.230 nan 0.000 0.423 172 K N 2.075 122.447 120.400 -0.046 0.000 2.494 172 K HA 0.466 4.786 4.320 -0.000 0.000 0.273 172 K C 0.019 176.589 176.600 -0.049 0.000 0.970 172 K CA 0.544 56.785 56.287 -0.077 0.000 0.963 172 K CB 0.461 32.867 32.500 -0.157 0.000 0.913 172 K HN 0.925 nan 8.250 nan 0.000 0.502 173 A N 0.580 123.370 122.820 -0.051 0.000 2.437 173 A HA 0.872 5.192 4.320 -0.000 0.000 0.288 173 A C -0.553 177.012 177.584 -0.031 0.000 1.201 173 A CA -0.334 51.697 52.037 -0.011 0.000 0.795 173 A CB 2.118 21.122 19.000 0.007 0.000 1.359 173 A HN 0.687 nan 8.150 nan 0.000 0.435 174 G N -0.145 108.663 108.800 0.014 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 45.468 45.100 0.014 0.000 1.137 174 G HN 0.877 nan 8.290 nan 0.000 0.576 175 K N -0.940 119.475 120.400 0.024 0.000 5.503 175 K HA -0.294 4.026 4.320 -0.000 0.000 0.447 175 K C 1.169 177.785 176.600 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 31.071 32.500 0.034 0.000 0.786 175 K HN 1.982 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 -0.625 176.988 177.584 0.048 0.000 1.539 176 A CA 0.876 52.933 52.037 0.034 0.000 2.785 176 A CB 0.387 19.404 19.000 0.028 0.000 2.970 176 A HN 1.054 nan 8.150 nan 0.000 1.262 177 G N -1.192 107.638 108.800 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 0.759 45.895 45.100 0.061 0.000 0.907 177 G HN 2.254 nan 8.290 nan 0.000 0.702 178 A N 1.007 123.847 122.820 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 -0.029 0.000 1.057 178 A CA -0.302 51.736 52.037 0.001 0.000 0.674 178 A CB 1.756 20.754 19.000 -0.004 0.000 1.278 178 A HN 1.528 nan 8.150 nan 0.000 0.416 179 T N -0.080 114.443 114.554 -0.051 0.000 3.012 179 T HA 0.746 5.096 4.350 -0.000 0.000 0.330 179 T C 0.097 174.747 174.700 -0.084 0.000 1.321 179 T CA 0.093 62.137 62.100 -0.092 0.000 1.067 179 T CB 1.776 70.560 68.868 -0.139 0.000 1.235 179 T HN 1.965 nan 8.240 nan 0.000 0.479 180 G N 0.375 109.123 108.800 -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 -0.584 174.274 174.900 -0.071 0.000 1.187 180 G CA -0.067 44.991 45.100 -0.070 0.000 0.837 180 G HN 1.080 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