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 1vou_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 -0.065 0.000 0.946 5 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 6 K N -0.438 119.904 120.400 -0.097 0.000 2.213 6 K HA 0.869 5.189 4.320 0.000 0.000 0.254 6 K C 0.251 176.816 176.600 -0.058 0.000 1.062 6 K CA -0.598 55.650 56.287 -0.065 0.000 0.884 6 K CB 2.132 34.591 32.500 -0.067 0.000 1.437 6 K HN 0.655 nan 8.250 nan 0.000 0.464 7 Q N -1.535 118.239 119.800 -0.043 0.000 2.013 7 Q HA 0.136 4.476 4.340 0.000 0.000 0.158 7 Q C -2.223 173.758 176.000 -0.031 0.000 0.689 7 Q CA -0.165 55.617 55.803 -0.035 0.000 0.835 7 Q CB 0.058 28.785 28.738 -0.019 0.000 1.165 7 Q HN 0.517 nan 8.270 nan 0.000 0.343 8 P HA 0.195 nan 4.420 nan 0.000 0.270 8 P C -0.559 176.727 177.300 -0.024 0.000 1.221 8 P CA 0.563 63.650 63.100 -0.022 0.000 0.788 8 P CB 0.539 32.228 31.700 -0.018 0.000 0.904 9 I N -0.930 119.628 120.570 -0.020 0.000 3.203 9 I HA 0.543 4.713 4.170 0.000 0.000 0.321 9 I C -1.830 174.278 176.117 -0.016 0.000 1.415 9 I CA -0.919 60.369 61.300 -0.019 0.000 0.909 9 I CB 0.903 38.890 38.000 -0.021 0.000 1.260 9 I HN 0.299 nan 8.210 nan 0.000 0.499 10 A N 1.908 124.719 122.820 -0.014 0.000 2.466 10 A HA 0.823 5.143 4.320 0.000 0.000 0.291 10 A C -1.639 175.940 177.584 -0.010 0.000 1.234 10 A CA -0.335 51.694 52.037 -0.012 0.000 0.752 10 A CB 1.094 20.086 19.000 -0.013 0.000 1.153 10 A HN 1.428 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 0.547 4.667 4.120 0.000 0.000 0.282 11 V C -2.380 173.711 176.094 -0.005 0.000 1.445 11 V CA -1.035 61.261 62.300 -0.006 0.000 0.953 11 V CB 2.074 33.894 31.823 -0.004 0.000 1.140 11 V HN 0.888 nan 8.190 nan 0.000 0.440 12 P HA 0.207 nan 4.420 nan 0.000 0.339 12 P C -0.129 177.170 177.300 -0.001 0.000 1.413 12 P CA -0.058 63.040 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 -0.896 114.804 115.700 0.000 0.000 2.457 13 S HA 0.545 5.015 4.470 0.000 0.000 0.216 13 S C -0.058 174.545 174.600 0.004 0.000 1.392 13 S CA -0.179 58.022 58.200 0.001 0.000 1.102 13 S CB -1.414 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 2.177 110.981 108.800 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 -1.164 173.744 174.900 0.013 0.000 1.216 14 G CA -0.082 45.024 45.100 0.010 0.000 0.611 14 G HN 0.972 nan 8.290 nan 0.000 0.422 15 V N -0.229 119.692 119.914 0.012 0.000 3.088 15 V HA 0.788 4.908 4.120 0.000 0.000 0.272 15 V C -1.571 174.533 176.094 0.016 0.000 1.611 15 V CA -0.304 62.006 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 0.437 nan 8.190 nan 0.000 0.453 16 T N 4.070 118.639 114.554 0.025 0.000 2.952 16 T HA 0.624 4.974 4.350 0.000 0.000 0.305 16 T C -1.234 173.494 174.700 0.047 0.000 1.064 16 T CA -0.286 61.832 62.100 0.029 0.000 1.008 16 T CB 1.728 70.615 68.868 0.032 0.000 1.078 16 T HN 0.988 nan 8.240 nan 0.000 0.459 17 V N 3.110 123.053 119.914 0.048 0.000 2.769 17 V HA 0.529 4.649 4.120 0.000 0.000 0.312 17 V C 0.155 176.355 176.094 0.177 0.000 1.058 17 V CA -0.706 61.649 62.300 0.092 0.000 0.952 17 V CB 1.658 33.466 31.823 -0.025 0.000 1.019 17 V HN 0.951 nan 8.190 nan 0.000 0.445 18 N N 2.806 121.725 118.700 0.364 0.000 2.285 18 N HA 0.624 5.364 4.740 0.000 0.000 0.278 18 N C -0.403 175.389 175.510 0.469 0.000 1.289 18 N CA 0.028 53.282 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 0.902 nan 8.380 nan 0.000 0.499 19 A N 0.289 123.286 122.820 0.294 0.000 2.778 19 A HA 0.156 4.476 4.320 0.000 0.000 0.249 19 A C -1.188 176.418 177.584 0.037 0.000 1.317 19 A CA -0.361 51.855 52.037 0.299 0.000 1.170 19 A CB -0.125 18.985 19.000 0.185 0.000 1.341 19 A HN 0.515 nan 8.150 nan 0.000 0.785 20 Q N 0.755 120.436 119.800 -0.198 0.000 3.412 20 Q HA 0.261 4.601 4.340 0.000 0.000 0.219 20 Q C -0.924 174.931 176.000 -0.242 0.000 0.913 20 Q CA -0.540 55.152 55.803 -0.185 0.000 0.722 20 Q CB 0.948 29.590 28.738 -0.160 0.000 1.385 20 Q HN 0.594 nan 8.270 nan 0.000 0.461 21 D N 0.988 121.318 120.400 -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 2.219 56.185 54.000 -0.057 0.000 0.717 21 D CB -0.575 40.203 40.800 -0.036 0.000 1.073 21 D HN 0.971 nan 8.370 nan 0.000 0.424 22 G N -2.997 105.642 108.800 -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 0.247 174.887 174.900 -0.432 0.000 1.001 22 G CA -0.221 44.818 45.100 -0.103 0.000 0.668 22 G HN 0.517 nan 8.290 nan 0.000 0.483 23 V N 2.372 121.916 119.914 -0.617 0.000 2.446 23 V HA 0.603 4.723 4.120 0.000 0.000 0.276 23 V C 0.855 176.545 176.094 -0.674 0.000 1.030 23 V CA 0.830 62.882 62.300 -0.414 0.000 1.033 23 V CB 0.453 32.125 31.823 -0.252 0.000 0.993 23 V HN 0.273 nan 8.190 nan 0.000 0.477 24 F N 1.196 121.213 119.950 0.112 0.000 1.855 24 F HA 0.400 4.927 4.527 0.000 0.000 0.228 24 F C 0.737 176.578 175.800 0.068 0.000 1.236 24 F CA -0.716 57.339 58.000 0.091 0.000 1.308 24 F CB -0.634 38.438 39.000 0.121 0.000 1.877 24 F HN 0.300 nan 8.300 nan 0.000 0.272 25 K N 0.248 120.832 120.400 0.307 0.000 5.226 25 K HA -0.048 4.272 4.320 0.000 0.000 0.572 25 K C -0.635 176.044 176.600 0.131 0.000 2.579 25 K CA 0.426 56.814 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 -1.315 118.651 119.914 0.088 0.000 3.513 26 V HA 0.573 4.693 4.120 0.000 0.000 0.297 26 V C 0.688 176.812 176.094 0.051 0.000 1.058 26 V CA 0.076 62.413 62.300 0.062 0.000 1.003 26 V CB 1.592 33.444 31.823 0.048 0.000 1.236 26 V HN 0.901 nan 8.190 nan 0.000 0.436 27 K N -0.911 119.513 120.400 0.040 0.000 2.744 27 K HA 0.330 4.650 4.320 0.000 0.000 0.165 27 K C 0.540 177.156 176.600 0.028 0.000 1.171 27 K CA 0.466 56.773 56.287 0.033 0.000 1.150 27 K CB 0.286 32.807 32.500 0.034 0.000 0.862 27 K HN 1.057 nan 8.250 nan 0.000 0.460 28 G N 1.425 110.242 108.800 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 -2.143 172.774 174.900 0.028 0.000 1.521 28 G CA -0.545 44.572 45.100 0.028 0.000 1.068 28 G HN 0.101 nan 8.290 nan 0.000 0.564 29 P HA 0.178 nan 4.420 nan 0.000 0.264 29 P C -0.883 176.439 177.300 0.036 0.000 1.537 29 P CA 0.016 63.138 63.100 0.037 0.000 1.189 29 P CB 0.128 31.856 31.700 0.047 0.000 1.687 30 K N 1.618 122.030 120.400 0.021 0.000 6.692 30 K HA -0.114 4.206 4.320 0.000 0.000 0.775 30 K C 0.625 177.226 176.600 0.002 0.000 2.128 30 K CA 1.063 57.353 56.287 0.005 0.000 1.684 30 K CB -1.764 30.732 32.500 -0.007 0.000 1.997 30 K HN 0.686 nan 8.250 nan 0.000 0.306 31 G N 1.867 110.669 108.800 0.002 0.000 3.686 31 G HA2 0.086 4.046 3.960 0.000 0.000 0.132 31 G HA3 0.086 4.046 3.960 0.000 0.000 0.132 31 G C -0.351 174.553 174.900 0.006 0.000 1.319 31 G CA 0.540 45.643 45.100 0.005 0.000 1.060 31 G HN 0.695 nan 8.290 nan 0.000 0.487 32 E N 1.285 121.496 120.200 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 0.032 56.446 56.400 0.023 0.000 0.714 32 E CB -1.722 27.985 29.700 0.013 0.000 1.154 32 E HN 0.290 nan 8.360 nan 0.000 0.363 33 L N 1.641 122.883 121.223 0.032 0.000 2.543 33 L HA 0.033 4.373 4.340 0.000 0.000 0.285 33 L C 0.364 177.255 176.870 0.036 0.000 1.236 33 L CA 1.345 56.203 54.840 0.031 0.000 0.871 33 L CB 0.393 42.480 42.059 0.048 0.000 1.121 33 L HN 0.412 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 1.369 176.064 174.700 -0.007 0.000 0.966 34 T CA -0.305 61.791 62.100 -0.005 0.000 1.141 34 T CB 0.881 69.732 68.868 -0.028 0.000 0.905 34 T HN 0.557 nan 8.240 nan 0.000 0.535 35 V N 1.806 121.721 119.914 0.002 0.000 2.627 35 V HA 0.299 4.419 4.120 0.000 0.000 0.239 35 V C -2.093 173.765 176.094 -0.394 0.000 1.077 35 V CA -0.617 61.670 62.300 -0.020 0.000 1.103 35 V CB -2.082 29.938 31.823 0.328 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 -1.383 175.590 177.300 -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 0.783 121.105 120.300 0.038 0.000 2.570 37 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 37 Y C 1.850 177.765 175.900 0.025 0.000 1.014 37 Y CA -0.770 57.368 58.100 0.064 0.000 1.063 37 Y CB 1.237 39.798 38.460 0.168 0.000 1.272 37 Y HN 0.172 nan 8.280 nan 0.000 0.477 38 N N -0.467 118.352 118.700 0.199 0.000 2.062 38 N HA -0.107 4.633 4.740 0.000 0.000 0.221 38 N C 0.674 176.231 175.510 0.078 0.000 1.230 38 N CA 1.513 54.621 53.050 0.096 0.000 0.958 38 N CB -0.063 38.464 38.487 0.066 0.000 1.021 38 N HN 0.666 nan 8.380 nan 0.000 0.400 39 T N -1.393 113.194 114.554 0.056 0.000 3.200 39 T HA 0.097 4.447 4.350 0.000 0.000 0.259 39 T C 0.351 175.076 174.700 0.042 0.000 0.855 39 T CA -0.226 61.901 62.100 0.045 0.000 0.865 39 T CB 0.069 68.954 68.868 0.030 0.000 1.270 39 T HN 0.138 nan 8.240 nan 0.000 0.563 40 E N 0.683 120.897 120.200 0.025 0.000 2.478 40 E HA 0.233 4.583 4.350 0.000 0.000 0.194 40 E C -0.192 176.391 176.600 -0.029 0.000 1.045 40 E CA 0.245 56.661 56.400 0.027 0.000 0.868 40 E CB 0.559 30.265 29.700 0.010 0.000 0.885 40 E HN 0.339 nan 8.360 nan 0.000 0.505 41 L N 0.119 121.318 121.223 -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 1.956 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 0.458 115.035 114.554 0.038 0.000 3.550 42 T HA 0.280 4.630 4.350 0.000 0.000 0.186 42 T C -0.219 174.513 174.700 0.053 0.000 0.864 42 T CA 0.274 62.452 62.100 0.130 0.000 0.981 42 T CB 0.514 69.472 68.868 0.151 0.000 1.099 42 T HN 0.217 nan 8.240 nan 0.000 0.308 43 V N 1.975 121.905 119.914 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 -0.017 0.000 0.682 43 V CA 0.050 62.327 62.300 -0.038 0.000 2.068 43 V CB -0.349 31.401 31.823 -0.123 0.000 2.488 43 V HN 0.784 nan 8.190 nan 0.000 0.512 44 R N 1.877 122.369 120.500 -0.012 0.000 2.854 44 R HA 0.593 4.933 4.340 0.000 0.000 0.271 44 R C -0.119 176.164 176.300 -0.029 0.000 0.996 44 R CA -0.815 55.297 56.100 0.021 0.000 0.961 44 R CB 1.793 32.123 30.300 0.048 0.000 1.182 44 R HN 0.867 nan 8.270 nan 0.000 0.479 45 Q N 0.857 120.648 119.800 -0.016 0.000 2.432 45 Q HA -0.060 4.280 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 0.845 56.632 55.803 -0.028 0.000 0.908 45 Q CB 0.749 29.483 28.738 -0.005 0.000 1.280 45 Q HN 0.654 nan 8.270 nan 0.000 0.455 46 D N 0.655 121.044 120.400 -0.018 0.000 2.594 46 D HA 0.325 4.965 4.640 0.000 0.000 0.256 46 D C -0.341 175.954 176.300 -0.009 0.000 1.393 46 D CA 0.839 54.833 54.000 -0.011 0.000 0.797 46 D CB 0.348 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 0.414 109.209 108.800 -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 0.275 175.170 174.900 -0.009 0.000 1.260 47 G CA -0.139 44.958 45.100 -0.006 0.000 1.055 47 G HN 0.053 nan 8.290 nan 0.000 0.484 48 D N -0.113 120.283 120.400 -0.007 0.000 2.221 48 D HA 0.019 4.659 4.640 0.000 0.000 0.204 48 D C 1.323 177.616 176.300 -0.012 0.000 0.982 48 D CA 1.906 55.901 54.000 -0.008 0.000 0.857 48 D CB 0.170 40.967 40.800 -0.006 0.000 0.934 48 D HN 0.382 nan 8.370 nan 0.000 0.475 49 Q N -0.497 119.295 119.800 -0.014 0.000 2.293 49 Q HA 0.434 4.774 4.340 0.000 0.000 0.216 49 Q C -0.039 175.946 176.000 -0.025 0.000 1.003 49 Q CA -0.711 55.081 55.803 -0.018 0.000 0.995 49 Q CB 1.117 29.846 28.738 -0.015 0.000 1.172 49 Q HN 0.042 nan 8.270 nan 0.000 0.518 50 L N -0.394 120.812 121.223 -0.028 0.000 2.171 50 L HA 0.604 4.944 4.340 0.000 0.000 0.253 50 L C -0.290 176.565 176.870 -0.025 0.000 1.054 50 L CA -0.632 54.186 54.840 -0.037 0.000 0.927 50 L CB 0.387 42.414 42.059 -0.053 0.000 1.513 50 L HN 0.472 nan 8.230 nan 0.000 0.471 51 L N -1.170 120.039 121.223 -0.023 0.000 2.332 51 L HA 0.743 5.083 4.340 0.000 0.000 0.242 51 L C -0.771 176.110 176.870 0.018 0.000 1.127 51 L CA -0.691 54.145 54.840 -0.007 0.000 0.948 51 L CB 1.986 44.040 42.059 -0.010 0.000 1.553 51 L HN 0.233 nan 8.230 nan 0.000 0.419 52 V N 0.464 120.398 119.914 0.035 0.000 2.914 52 V HA 0.832 4.952 4.120 0.000 0.000 0.314 52 V C -1.450 174.661 176.094 0.028 0.000 1.084 52 V CA -0.223 62.134 62.300 0.094 0.000 0.963 52 V CB 1.890 33.780 31.823 0.112 0.000 1.025 52 V HN 0.851 nan 8.190 nan 0.000 0.432 53 E N 5.057 125.240 120.200 -0.029 0.000 2.410 53 E HA 0.634 4.984 4.350 0.000 0.000 0.269 53 E C -1.088 175.374 176.600 -0.230 0.000 0.937 53 E CA -1.356 54.973 56.400 -0.118 0.000 0.793 53 E CB 2.144 31.782 29.700 -0.103 0.000 1.314 53 E HN 0.597 nan 8.360 nan 0.000 0.447 54 R N 0.728 121.073 120.500 -0.258 0.000 2.891 54 R HA 0.323 4.663 4.340 0.000 0.000 0.202 54 R C -2.450 173.612 176.300 -0.396 0.000 1.510 54 R CA -0.464 55.375 56.100 -0.435 0.000 1.294 54 R CB 0.117 30.267 30.300 -0.250 0.000 1.556 54 R HN 0.369 nan 8.270 nan 0.000 0.694 55 P HA 0.133 nan 4.420 nan 0.000 0.247 55 P C -0.999 176.187 177.300 -0.190 0.000 1.225 55 P CA 0.412 63.395 63.100 -0.196 0.000 0.768 55 P CB 0.577 32.241 31.700 -0.061 0.000 1.020 56 S N 0.119 115.619 115.700 -0.333 0.000 2.582 56 S HA 0.238 4.708 4.470 0.000 0.000 0.296 56 S C -1.221 173.280 174.600 -0.166 0.000 1.118 56 S CA -0.988 57.110 58.200 -0.170 0.000 0.947 56 S CB 0.221 63.403 63.200 -0.029 0.000 1.131 56 S HN 0.082 nan 8.310 nan 0.000 0.453 57 D N 4.253 124.599 120.400 -0.090 0.000 2.341 57 D HA 0.541 5.181 4.640 0.000 0.000 0.235 57 D C 0.942 177.238 176.300 -0.007 0.000 1.265 57 D CA 0.624 54.593 54.000 -0.051 0.000 0.888 57 D CB 0.388 41.169 40.800 -0.032 0.000 1.192 57 D HN 1.467 nan 8.370 nan 0.000 0.462 58 A N 0.206 123.031 122.820 0.007 0.000 6.086 58 A HA -0.196 4.124 4.320 0.000 0.000 0.252 58 A C 0.046 177.664 177.584 0.057 0.000 2.197 58 A CA 0.503 52.557 52.037 0.029 0.000 0.706 58 A CB -1.445 17.570 19.000 0.025 0.000 1.023 58 A HN 0.737 nan 8.150 nan 0.000 0.358 59 Q N 0.366 120.198 119.800 0.054 0.000 2.489 59 Q HA 0.303 4.643 4.340 0.000 0.000 0.231 59 Q C 0.291 176.338 176.000 0.079 0.000 1.273 59 Q CA 0.615 56.456 55.803 0.062 0.000 0.898 59 Q CB 0.355 29.119 28.738 0.042 0.000 1.545 59 Q HN 0.542 nan 8.270 nan 0.000 0.538 60 K N 0.427 120.904 120.400 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 0.700 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 -0.267 118.824 119.070 0.035 0.000 2.907 61 H HA 0.353 4.909 4.556 0.000 0.000 0.233 61 H C -0.384 175.025 175.328 0.135 0.000 1.285 61 H CA -0.193 55.891 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 0.296 120.892 120.500 0.161 0.000 2.583 62 R HA 0.567 4.907 4.340 0.000 0.000 0.282 62 R C -0.052 176.289 176.300 0.068 0.000 1.288 62 R CA 0.486 56.656 56.100 0.116 0.000 1.415 62 R CB 0.609 30.967 30.300 0.097 0.000 1.331 62 R HN 0.320 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 0.173 4.493 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 52.058 52.037 0.038 0.000 1.498 63 A CB 0.535 19.553 19.000 0.030 0.000 1.619 63 A HN 0.109 nan 8.150 nan 0.000 0.343 64 L N 0.780 122.030 121.223 0.046 0.000 3.016 64 L HA 0.391 4.731 4.340 0.000 0.000 0.267 64 L C -0.047 176.892 176.870 0.115 0.000 1.182 64 L CA 0.788 55.665 54.840 0.061 0.000 0.997 64 L CB -0.133 41.941 42.059 0.024 0.000 1.354 64 L HN 0.642 nan 8.230 nan 0.000 0.569 65 H N -1.087 117.978 119.070 -0.009 0.000 3.060 65 H HA 0.441 4.997 4.556 0.000 0.000 0.330 65 H C 0.160 175.504 175.328 0.027 0.000 1.305 65 H CA 0.726 56.777 56.048 0.005 0.000 1.209 65 H CB 2.285 32.051 29.762 0.006 0.000 1.913 65 H HN 0.003 nan 8.280 nan 0.000 0.534 66 G N 2.016 110.460 108.800 -0.594 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 -0.471 174.288 174.900 -0.236 0.000 1.014 66 G CA 0.071 44.988 45.100 -0.305 0.000 0.683 66 G HN 0.800 nan 8.290 nan 0.000 0.500 67 L N 0.816 121.864 121.223 -0.292 0.000 2.310 67 L HA 0.410 4.750 4.340 0.000 0.000 0.266 67 L C 1.027 177.816 176.870 -0.134 0.000 1.432 67 L CA 0.997 55.742 54.840 -0.159 0.000 0.696 67 L CB -0.240 41.770 42.059 -0.081 0.000 0.898 67 L HN 0.431 nan 8.230 nan 0.000 0.534 68 T N -3.806 110.634 114.554 -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 -0.116 61.921 62.100 -0.106 0.000 1.069 68 T CB -0.009 68.801 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 0.912 177.179 176.300 -0.055 0.000 0.987 69 R CA 0.382 56.436 56.100 -0.077 0.000 1.106 69 R CB -0.380 29.876 30.300 -0.073 0.000 1.090 69 R HN 0.479 nan 8.270 nan 0.000 0.502 70 T N -0.175 114.349 114.554 -0.049 0.000 3.044 70 T HA 0.112 4.462 4.350 0.000 0.000 0.237 70 T C 1.766 176.459 174.700 -0.011 0.000 1.001 70 T CA 0.022 62.103 62.100 -0.033 0.000 1.160 70 T CB 0.085 68.930 68.868 -0.038 0.000 0.889 70 T HN 0.128 nan 8.240 nan 0.000 0.442 71 L N 2.050 123.276 121.223 0.005 0.000 2.549 71 L HA -0.054 4.286 4.340 0.000 0.000 0.230 71 L C 2.318 179.206 176.870 0.030 0.000 1.162 71 L CA 0.301 55.157 54.840 0.027 0.000 0.834 71 L CB -0.673 41.424 42.059 0.064 0.000 0.947 71 L HN 0.145 nan 8.230 nan 0.000 0.452 72 V N 0.047 119.969 119.914 0.013 0.000 2.392 72 V HA -0.329 3.791 4.120 0.000 0.000 0.249 72 V C 2.776 178.878 176.094 0.013 0.000 1.059 72 V CA 1.738 64.044 62.300 0.009 0.000 1.051 72 V CB -0.903 30.912 31.823 -0.014 0.000 0.658 72 V HN 0.556 nan 8.190 nan 0.000 0.455 73 A N 0.738 123.563 122.820 0.007 0.000 1.948 73 A HA -0.330 3.990 4.320 0.000 0.000 0.220 73 A C 2.059 179.655 177.584 0.019 0.000 1.177 73 A CA 2.360 54.403 52.037 0.010 0.000 0.636 73 A CB -0.966 18.035 19.000 0.002 0.000 0.815 73 A HN 0.621 nan 8.150 nan 0.000 0.449 74 N N -0.220 118.491 118.700 0.019 0.000 2.334 74 N HA -0.076 4.664 4.740 0.000 0.000 0.187 74 N C 1.268 176.793 175.510 0.025 0.000 1.016 74 N CA 1.723 54.785 53.050 0.020 0.000 0.879 74 N CB -0.214 38.284 38.487 0.018 0.000 0.965 74 N HN 0.412 nan 8.380 nan 0.000 0.438 75 A N -1.330 121.508 122.820 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 52.050 52.037 0.035 0.000 0.879 75 A CB 0.024 19.047 19.000 0.039 0.000 0.911 75 A HN 0.116 nan 8.150 nan 0.000 0.492 76 V N 0.632 120.568 119.914 0.038 0.000 2.343 76 V HA -0.154 3.966 4.120 0.000 0.000 0.247 76 V C 0.914 177.048 176.094 0.066 0.000 1.051 76 V CA 1.533 63.855 62.300 0.038 0.000 1.036 76 V CB -0.647 31.189 31.823 0.022 0.000 0.654 76 V HN 0.384 nan 8.190 nan 0.000 0.451 77 K N 0.917 121.368 120.400 0.086 0.000 2.062 77 K HA 0.363 4.683 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 0.901 57.289 56.287 0.170 0.000 1.096 77 K CB -0.249 32.348 32.500 0.161 0.000 1.099 77 K HN 0.453 nan 8.250 nan 0.000 0.350 78 G N 0.100 109.082 108.800 0.303 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 -0.078 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 0.689 120.663 119.914 0.100 0.000 3.141 79 V HA 0.438 4.558 4.120 0.000 0.000 0.265 79 V C 1.684 177.808 176.094 0.051 0.000 1.126 79 V CA 3.284 65.622 62.300 0.063 0.000 1.141 79 V CB 0.739 32.589 31.823 0.044 0.000 0.743 79 V HN 1.121 nan 8.190 nan 0.000 0.492 80 S N -2.335 113.396 115.700 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 -0.506 62.702 63.200 0.013 0.000 0.952 80 S HN 0.638 nan 8.310 nan 0.000 0.363 81 D N 0.853 121.259 120.400 0.010 0.000 2.380 81 D HA 0.546 5.186 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 1.078 55.063 54.000 -0.025 0.000 1.008 81 D CB 0.816 41.617 40.800 0.003 0.000 1.099 81 D HN 0.441 nan 8.370 nan 0.000 0.537 82 G N -1.612 107.077 108.800 -0.185 0.000 2.753 82 G HA2 0.623 4.583 3.960 0.000 0.000 0.285 82 G HA3 0.623 4.583 3.960 0.000 0.000 0.285 82 G C -1.605 173.072 174.900 -0.371 0.000 1.344 82 G CA -0.542 44.264 45.100 -0.491 0.000 1.050 82 G HN 0.549 nan 8.290 nan 0.000 0.532 83 Y N -3.859 116.435 120.300 -0.009 0.000 2.604 83 Y HA 0.702 5.252 4.550 0.000 0.000 0.331 83 Y C 0.218 176.112 175.900 -0.009 0.000 1.158 83 Y CA -0.497 57.596 58.100 -0.013 0.000 1.056 83 Y CB 1.527 39.977 38.460 -0.016 0.000 1.330 83 Y HN 0.689 nan 8.280 nan 0.000 0.457 84 T N 0.677 115.318 114.554 0.146 0.000 3.739 84 T HA 0.145 4.495 4.350 0.000 0.000 0.306 84 T C -0.419 174.329 174.700 0.080 0.000 0.912 84 T CA 0.681 62.841 62.100 0.099 0.000 1.117 84 T CB -0.455 68.433 68.868 0.032 0.000 1.129 84 T HN 1.330 nan 8.240 nan 0.000 0.514 85 I N 1.904 122.511 120.570 0.061 0.000 6.382 85 I HA -0.180 3.990 4.170 0.000 0.000 0.126 85 I C -1.163 174.999 176.117 0.075 0.000 1.458 85 I CA 0.650 61.984 61.300 0.056 0.000 2.495 85 I CB -1.989 36.036 38.000 0.042 0.000 2.764 85 I HN 0.405 nan 8.210 nan 0.000 0.289 86 N N 5.984 124.732 118.700 0.079 0.000 2.407 86 N HA 0.815 5.555 4.740 0.000 0.000 0.277 86 N C -0.881 174.702 175.510 0.122 0.000 0.995 86 N CA -0.807 52.300 53.050 0.095 0.000 0.903 86 N CB 1.674 40.201 38.487 0.066 0.000 1.218 86 N HN 0.322 nan 8.380 nan 0.000 0.487 87 L N 1.439 122.759 121.223 0.162 0.000 2.277 87 L HA 0.565 4.905 4.340 0.000 0.000 0.254 87 L C -0.264 176.762 176.870 0.261 0.000 1.044 87 L CA -0.668 54.286 54.840 0.190 0.000 0.842 87 L CB 1.641 43.811 42.059 0.186 0.000 1.422 87 L HN 0.467 nan 8.230 nan 0.000 0.422 88 E N 0.092 120.454 120.200 0.271 0.000 2.404 88 E HA 0.842 5.192 4.350 0.000 0.000 0.264 88 E C -1.609 175.215 176.600 0.374 0.000 0.946 88 E CA -0.683 55.968 56.400 0.419 0.000 0.806 88 E CB 2.005 31.832 29.700 0.210 0.000 1.334 88 E HN 0.165 nan 8.360 nan 0.000 0.429 89 L N 0.536 122.004 121.223 0.407 0.000 2.556 89 L HA 0.416 4.756 4.340 0.000 0.000 0.257 89 L C -0.877 176.058 176.870 0.109 0.000 0.955 89 L CA -0.335 54.541 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 1.213 121.735 120.500 0.036 0.000 2.549 90 R HA 0.245 4.585 4.340 0.000 0.000 0.361 90 R C 0.518 176.847 176.300 0.049 0.000 0.969 90 R CA 0.215 56.358 56.100 0.071 0.000 1.158 90 R CB 1.281 31.645 30.300 0.107 0.000 1.456 90 R HN 0.705 nan 8.270 nan 0.000 0.540 91 G N 1.466 110.259 108.800 -0.012 0.000 2.741 91 G HA2 0.327 4.287 3.960 0.000 0.000 0.301 91 G HA3 0.327 4.287 3.960 0.000 0.000 0.301 91 G C 0.295 175.175 174.900 -0.033 0.000 0.834 91 G CA -0.052 45.036 45.100 -0.019 0.000 1.683 91 G HN -0.008 nan 8.290 nan 0.000 0.506 92 V N 1.394 121.308 119.914 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 1.159 63.454 62.300 -0.007 0.000 1.227 92 V CB -1.781 30.025 31.823 -0.028 0.000 1.455 92 V HN 2.440 nan 8.190 nan 0.000 0.456 93 G N 3.003 111.818 108.800 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 -0.754 174.201 174.900 0.092 0.000 1.461 93 G CA 0.191 45.325 45.100 0.058 0.000 0.897 93 G HN 1.990 nan 8.290 nan 0.000 0.547 94 F N 1.535 121.481 119.950 -0.006 0.000 2.959 94 F HA 0.603 5.130 4.527 0.000 0.000 0.379 94 F C 0.132 175.925 175.800 -0.012 0.000 1.215 94 F CA -1.049 56.948 58.000 -0.005 0.000 1.190 94 F CB 0.753 39.756 39.000 0.006 0.000 1.574 94 F HN 0.444 nan 8.300 nan 0.000 0.575 95 R N 3.829 124.465 120.500 0.228 0.000 2.538 95 R HA 0.821 5.161 4.340 0.000 0.000 0.292 95 R C -1.520 174.819 176.300 0.066 0.000 1.008 95 R CA -0.984 55.203 56.100 0.145 0.000 0.896 95 R CB 1.819 32.155 30.300 0.060 0.000 1.187 95 R HN 0.526 nan 8.270 nan 0.000 0.440 96 A N 2.915 125.769 122.820 0.057 0.000 2.513 96 A HA 0.500 4.820 4.320 0.000 0.000 0.285 96 A C -1.006 176.522 177.584 -0.092 0.000 1.047 96 A CA -0.721 51.280 52.037 -0.059 0.000 0.864 96 A CB 1.331 20.285 19.000 -0.076 0.000 1.373 96 A HN 0.363 nan 8.150 nan 0.000 0.403 97 K N 1.349 121.671 120.400 -0.130 0.000 2.350 97 K HA 0.686 5.006 4.320 0.000 0.000 0.241 97 K C 0.557 177.065 176.600 -0.154 0.000 0.994 97 K CA -0.522 55.706 56.287 -0.100 0.000 0.839 97 K CB 1.938 34.410 32.500 -0.046 0.000 1.244 97 K HN 0.791 nan 8.250 nan 0.000 0.443 98 L N -1.912 119.267 121.223 -0.073 0.000 2.515 98 L HA 0.280 4.620 4.340 0.000 0.000 0.202 98 L C 1.044 177.913 176.870 -0.002 0.000 1.056 98 L CA 0.200 55.016 54.840 -0.040 0.000 0.847 98 L CB -0.418 41.686 42.059 0.074 0.000 1.131 98 L HN 0.719 nan 8.230 nan 0.000 0.484 99 T N -0.133 114.427 114.554 0.011 0.000 3.703 99 T HA -0.049 4.301 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 1.550 63.658 62.100 0.013 0.000 1.855 99 T CB -1.455 67.414 68.868 0.002 0.000 1.827 99 T HN 1.393 nan 8.240 nan 0.000 0.732 100 G N 0.200 109.021 108.800 0.036 0.000 1.930 100 G HA2 0.120 4.080 3.960 0.000 0.000 0.054 100 G HA3 0.120 4.080 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 45.062 45.100 0.039 0.000 1.168 100 G HN 0.535 nan 8.290 nan 0.000 0.383 101 K N 0.859 121.295 120.400 0.060 0.000 3.262 101 K HA 0.638 4.958 4.320 0.000 0.000 0.166 101 K C -0.638 176.010 176.600 0.080 0.000 1.091 101 K CA 0.373 56.714 56.287 0.090 0.000 0.798 101 K CB 1.566 34.107 32.500 0.068 0.000 0.953 101 K HN 1.298 nan 8.250 nan 0.000 0.588 102 A N 1.647 124.501 122.820 0.058 0.000 2.913 102 A HA 0.188 4.508 4.320 0.000 0.000 0.284 102 A C -1.062 176.486 177.584 -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 0.819 121.947 121.223 -0.160 0.000 2.483 103 L HA 0.229 4.569 4.340 0.000 0.000 0.276 103 L C 1.564 178.319 176.870 -0.192 0.000 1.213 103 L CA 0.702 55.331 54.840 -0.352 0.000 0.843 103 L CB 0.655 42.201 42.059 -0.855 0.000 1.107 103 L HN 0.724 nan 8.230 nan 0.000 0.487 104 E N 3.504 123.604 120.200 -0.166 0.000 2.201 104 E HA 0.019 4.369 4.350 0.000 0.000 0.193 104 E C 0.009 176.549 176.600 -0.100 0.000 0.957 104 E CA 0.325 56.665 56.400 -0.100 0.000 0.858 104 E CB 0.309 29.966 29.700 -0.072 0.000 0.816 104 E HN 0.726 nan 8.360 nan 0.000 0.475 105 M N 1.192 120.717 119.600 -0.125 0.000 4.043 105 M HA -0.211 4.269 4.480 0.000 0.000 0.157 105 M C -1.225 175.016 176.300 -0.097 0.000 1.531 105 M CA 0.411 55.640 55.300 -0.119 0.000 1.096 105 M CB -1.458 31.071 32.600 -0.118 0.000 1.346 105 M HN -0.042 nan 8.290 nan 0.000 0.195 106 N N 4.381 123.031 118.700 -0.083 0.000 2.521 106 N HA 0.760 5.500 4.740 0.000 0.000 0.236 106 N C -0.670 174.787 175.510 -0.087 0.000 1.067 106 N CA -0.565 52.444 53.050 -0.068 0.000 0.939 106 N CB 1.039 39.504 38.487 -0.037 0.000 1.201 106 N HN 0.583 nan 8.380 nan 0.000 0.511 107 I N 0.830 121.329 120.570 -0.118 0.000 2.715 107 I HA 0.427 4.597 4.170 0.000 0.000 0.288 107 I C 0.656 176.638 176.117 -0.224 0.000 1.371 107 I CA 0.271 61.482 61.300 -0.148 0.000 1.056 107 I CB 0.966 38.868 38.000 -0.163 0.000 1.339 107 I HN 0.666 nan 8.210 nan 0.000 0.425 108 G N 7.685 116.379 108.800 -0.177 0.000 2.557 108 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 108 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 108 G C -0.484 174.344 174.900 -0.120 0.000 1.162 108 G CA 0.660 45.634 45.100 -0.210 0.000 0.964 108 G HN 1.128 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 1.575 177.508 175.900 0.056 0.000 1.203 109 Y CA -0.247 57.877 58.100 0.040 0.000 1.255 109 Y CB 1.179 39.668 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 0.326 175.033 174.600 0.179 0.000 0.989 110 S CA 0.784 59.075 58.200 0.152 0.000 0.951 110 S CB -0.908 62.349 63.200 0.095 0.000 0.759 110 S HN 0.798 nan 8.310 nan 0.000 0.523 111 H N 3.286 122.484 119.070 0.213 0.000 3.089 111 H HA 0.116 4.672 4.556 0.000 0.000 0.262 111 H C -1.104 174.368 175.328 0.241 0.000 1.160 111 H CA -1.709 54.432 56.048 0.155 0.000 1.482 111 H CB 0.500 30.261 29.762 -0.003 0.000 1.511 111 H HN 0.052 nan 8.280 nan 0.000 0.483 112 P HA -0.309 nan 4.420 nan 0.000 0.228 112 P C -0.317 177.087 177.300 0.173 0.000 0.821 112 P CA 1.264 64.419 63.100 0.091 0.000 1.093 112 P CB 0.046 31.742 31.700 -0.006 0.000 0.688 113 V N -1.224 118.784 119.914 0.156 0.000 3.457 113 V HA -0.151 3.969 4.120 0.000 0.000 0.472 113 V C 1.072 177.215 176.094 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 4.509 125.111 120.570 0.053 0.000 4.323 114 I HA 0.362 4.532 4.170 0.000 0.000 0.328 114 I C 1.123 177.260 176.117 0.034 0.000 1.310 114 I CA 1.010 62.326 61.300 0.027 0.000 1.186 114 I CB -0.037 37.972 38.000 0.014 0.000 1.130 114 I HN 1.041 nan 8.210 nan 0.000 0.411 115 I N 0.807 121.406 120.570 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 0.510 61.847 61.300 0.062 0.000 2.089 115 I CB -0.067 37.983 38.000 0.084 0.000 3.893 115 I HN 0.296 nan 8.210 nan 0.000 0.185 116 E N 4.743 124.988 120.200 0.075 0.000 2.267 116 E HA 0.564 4.914 4.350 0.000 0.000 0.248 116 E C -2.543 174.118 176.600 0.102 0.000 0.899 116 E CA -2.106 54.339 56.400 0.075 0.000 0.764 116 E CB 1.222 30.951 29.700 0.048 0.000 1.227 116 E HN 0.487 nan 8.360 nan 0.000 0.421 117 P HA 0.030 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 -0.516 62.707 63.100 0.206 0.000 0.780 117 P CB 0.148 32.090 31.700 0.403 0.000 0.772 118 P HA -0.037 nan 4.420 nan 0.000 0.274 118 P C 0.751 178.034 177.300 -0.028 0.000 1.264 118 P CA -0.114 62.979 63.100 -0.013 0.000 0.795 118 P CB 0.459 32.138 31.700 -0.035 0.000 1.064 119 A N 0.806 123.607 122.820 -0.032 0.000 1.848 119 A HA -0.111 4.209 4.320 0.000 0.000 0.211 119 A C 2.338 179.883 177.584 -0.066 0.000 1.225 119 A CA 2.324 54.339 52.037 -0.037 0.000 0.637 119 A CB -2.120 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 -1.397 107.350 108.800 -0.087 0.000 2.485 120 G HA2 -0.029 3.931 3.960 0.000 0.000 0.221 120 G HA3 -0.029 3.931 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 1.400 46.425 45.100 -0.125 0.000 0.751 120 G HN 0.579 nan 8.290 nan 0.000 0.567 121 V N 0.305 120.110 119.914 -0.182 0.000 3.342 121 V HA 0.151 4.271 4.120 0.000 0.000 0.322 121 V C 1.937 177.772 176.094 -0.431 0.000 1.370 121 V CA 0.681 62.809 62.300 -0.288 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 1.888 116.310 114.554 -0.219 0.000 3.570 122 T HA 0.050 4.400 4.350 0.000 0.000 0.258 122 T C 0.220 174.979 174.700 0.099 0.000 1.178 122 T CA 0.295 62.347 62.100 -0.080 0.000 1.002 122 T CB -1.298 67.595 68.868 0.041 0.000 0.993 122 T HN 0.418 nan 8.240 nan 0.000 0.567 123 F N -1.921 118.040 119.950 0.018 0.000 2.176 123 F HA -0.202 4.325 4.527 0.000 0.000 0.326 123 F C 0.966 176.783 175.800 0.027 0.000 1.164 123 F CA 0.150 58.168 58.000 0.030 0.000 0.945 123 F CB -1.395 37.626 39.000 0.034 0.000 4.064 123 F HN 0.066 nan 8.300 nan 0.000 0.208 124 A N 0.262 123.228 122.820 0.244 0.000 1.921 124 A HA 0.619 4.939 4.320 0.000 0.000 0.202 124 A C 1.341 178.998 177.584 0.122 0.000 1.721 124 A CA 0.978 53.100 52.037 0.141 0.000 1.025 124 A CB 0.260 19.321 19.000 0.102 0.000 1.060 124 A HN 1.784 nan 8.150 nan 0.000 0.535 125 V N -2.293 117.702 119.914 0.134 0.000 0.421 125 V HA -0.298 3.822 4.120 0.000 0.000 0.092 125 V C -0.628 175.496 176.094 0.050 0.000 2.626 125 V CA 1.507 63.861 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 2.452 65.563 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 -0.023 120.166 120.200 -0.018 0.000 2.217 127 E HA 0.051 4.401 4.350 0.000 0.000 0.279 127 E C -1.394 175.153 176.600 -0.088 0.000 1.068 127 E CA -1.235 55.132 56.400 -0.056 0.000 0.882 127 E CB 0.299 29.952 29.700 -0.078 0.000 1.039 127 E HN 0.370 nan 8.360 nan 0.000 0.418 128 P HA -0.144 nan 4.420 nan 0.000 0.215 128 P C 1.002 178.184 177.300 -0.196 0.000 1.157 128 P CA 1.121 64.187 63.100 -0.056 0.000 0.856 128 P CB 0.202 31.898 31.700 -0.005 0.000 0.786 129 T N 0.551 114.970 114.554 -0.226 0.000 2.848 129 T HA -0.148 4.202 4.350 0.000 0.000 0.269 129 T C 0.565 174.695 174.700 -0.951 0.000 1.081 129 T CA 1.352 63.254 62.100 -0.330 0.000 1.125 129 T CB -0.424 68.335 68.868 -0.182 0.000 0.848 129 T HN 0.319 nan 8.240 nan 0.000 0.503 130 R N -0.239 119.678 120.500 -0.971 0.000 2.924 130 R HA 0.467 4.807 4.340 0.000 0.000 0.233 130 R C -0.963 175.025 176.300 -0.521 0.000 1.685 130 R CA -0.566 54.810 56.100 -1.205 0.000 1.462 130 R CB -1.541 28.447 30.300 -0.521 0.000 1.542 130 R HN 0.063 nan 8.270 nan 0.000 0.667 131 I N 1.559 121.959 120.570 -0.283 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 1.288 62.675 61.300 0.145 0.000 1.491 131 I CB 0.296 38.559 38.000 0.439 0.000 1.281 131 I HN 0.705 nan 8.210 nan 0.000 0.524 132 D N 6.194 126.668 120.400 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 1.251 42.090 40.800 0.064 0.000 1.204 132 D HN 0.252 nan 8.370 nan 0.000 0.503 133 V N 2.898 122.876 119.914 0.107 0.000 2.577 133 V HA 0.299 4.419 4.120 0.000 0.000 0.303 133 V C 0.274 176.390 176.094 0.037 0.000 1.042 133 V CA -0.910 61.421 62.300 0.051 0.000 0.872 133 V CB 1.883 33.673 31.823 -0.054 0.000 0.998 133 V HN 0.659 nan 8.190 nan 0.000 0.423 134 S N 3.212 118.927 115.700 0.025 0.000 3.122 134 S HA 0.112 4.582 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 0.062 58.287 58.200 0.043 0.000 1.251 134 S CB -0.249 62.973 63.200 0.036 0.000 1.034 134 S HN 1.028 nan 8.310 nan 0.000 0.478 135 G N 2.306 111.058 108.800 -0.080 0.000 2.472 135 G HA2 0.175 4.135 3.960 0.000 0.000 0.291 135 G HA3 0.175 4.135 3.960 0.000 0.000 0.291 135 G C 0.453 175.241 174.900 -0.186 0.000 0.898 135 G CA -0.382 44.637 45.100 -0.136 0.000 1.645 135 G HN 0.764 nan 8.290 nan 0.000 0.459 136 I N -0.611 119.765 120.570 -0.324 0.000 3.595 136 I HA 0.411 4.581 4.170 0.000 0.000 0.336 136 I C -0.334 175.666 176.117 -0.194 0.000 1.402 136 I CA -0.596 60.461 61.300 -0.406 0.000 1.223 136 I CB 0.406 38.062 38.000 -0.574 0.000 1.455 136 I HN 0.086 nan 8.210 nan 0.000 0.456 137 D N 1.116 121.443 120.400 -0.122 0.000 2.929 137 D HA 0.096 4.736 4.640 0.000 0.000 0.291 137 D C 0.612 176.886 176.300 -0.044 0.000 1.086 137 D CA 0.248 54.201 54.000 -0.078 0.000 0.971 137 D CB 0.333 41.087 40.800 -0.077 0.000 1.275 137 D HN 0.041 nan 8.370 nan 0.000 0.469 138 K N 0.150 120.531 120.400 -0.031 0.000 3.209 138 K HA -0.247 4.073 4.320 0.000 0.000 0.289 138 K C 0.744 177.334 176.600 -0.016 0.000 1.191 138 K CA 0.844 57.124 56.287 -0.011 0.000 0.851 138 K CB -1.725 30.776 32.500 0.003 0.000 1.242 138 K HN 0.481 nan 8.250 nan 0.000 0.480 139 Q N -0.296 119.488 119.800 -0.025 0.000 2.459 139 Q HA 0.182 4.522 4.340 0.000 0.000 0.260 139 Q C 0.212 176.197 176.000 -0.025 0.000 0.828 139 Q CA -0.057 55.732 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 0.581 177.425 176.870 -0.043 0.000 1.369 140 L CA -0.378 54.440 54.840 -0.037 0.000 0.845 140 L CB 1.376 43.406 42.059 -0.048 0.000 1.181 140 L HN 0.077 nan 8.230 nan 0.000 0.529 141 V N -3.672 116.226 119.914 -0.027 0.000 2.690 141 V HA 0.331 4.451 4.120 0.000 0.000 0.240 141 V C 1.830 177.921 176.094 -0.006 0.000 1.078 141 V CA 1.176 63.465 62.300 -0.019 0.000 1.102 141 V CB -0.199 31.620 31.823 -0.007 0.000 0.800 141 V HN 0.377 nan 8.190 nan 0.000 0.479 142 G N -1.122 107.674 108.800 -0.007 0.000 2.796 142 G HA2 0.005 3.965 3.960 0.000 0.000 0.210 142 G HA3 0.005 3.965 3.960 0.000 0.000 0.210 142 G C 1.428 176.333 174.900 0.009 0.000 1.146 142 G CA 0.668 45.768 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 -0.080 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 1.863 57.669 55.803 0.005 0.000 0.838 143 Q CB -0.087 28.649 28.738 -0.003 0.000 0.900 143 Q HN 0.408 nan 8.270 nan 0.000 0.436 144 V N -1.904 118.013 119.914 0.005 0.000 2.515 144 V HA -0.066 4.054 4.120 0.000 0.000 0.250 144 V C 2.129 178.245 176.094 0.036 0.000 1.058 144 V CA 1.525 63.832 62.300 0.013 0.000 1.064 144 V CB -1.301 30.507 31.823 -0.024 0.000 0.675 144 V HN 0.339 nan 8.190 nan 0.000 0.461 145 A N 0.709 123.551 122.820 0.037 0.000 1.972 145 A HA 0.183 4.503 4.320 0.000 0.000 0.219 145 A C 2.310 179.929 177.584 0.059 0.000 1.169 145 A CA 1.960 54.033 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 0.979 nan 8.150 nan 0.000 0.446 146 A N -0.677 122.170 122.820 0.045 0.000 2.238 146 A HA 0.099 4.419 4.320 0.000 0.000 0.210 146 A C 1.410 179.014 177.584 0.033 0.000 1.179 146 A CA 0.712 52.773 52.037 0.040 0.000 0.827 146 A CB -0.485 18.535 19.000 0.033 0.000 0.856 146 A HN 0.485 nan 8.150 nan 0.000 0.488 147 N N -0.098 118.623 118.700 0.035 0.000 2.635 147 N HA -0.066 4.674 4.740 0.000 0.000 0.191 147 N C 0.859 176.387 175.510 0.031 0.000 1.155 147 N CA 1.372 54.444 53.050 0.037 0.000 0.927 147 N CB 0.084 38.602 38.487 0.051 0.000 0.976 147 N HN 0.462 nan 8.380 nan 0.000 0.448 148 V N -3.141 116.787 119.914 0.023 0.000 2.915 148 V HA 0.502 4.622 4.120 0.000 0.000 0.364 148 V C -0.257 175.837 176.094 0.001 0.000 1.354 148 V CA -0.575 61.727 62.300 0.004 0.000 1.213 148 V CB 0.049 31.862 31.823 -0.016 0.000 1.268 148 V HN -0.087 nan 8.190 nan 0.000 0.557 149 R N 1.013 121.520 120.500 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 -0.057 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 -0.810 119.598 120.400 0.013 0.000 2.191 150 K HA 0.061 4.381 4.320 0.000 0.000 0.154 150 K C 0.134 176.746 176.600 0.021 0.000 1.928 150 K CA 0.897 57.194 56.287 0.016 0.000 1.002 150 K CB 0.402 32.914 32.500 0.019 0.000 1.876 150 K HN 0.139 nan 8.250 nan 0.000 0.477 151 V N -1.967 117.960 119.914 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 -0.255 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 2.210 122.710 120.500 -0.001 0.000 2.362 152 R HA 0.183 4.523 4.340 0.000 0.000 0.204 152 R C 0.480 176.765 176.300 -0.026 0.000 1.088 152 R CA 0.108 56.190 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 2.155 122.548 120.400 -0.011 0.000 2.454 153 K HA -0.115 4.205 4.320 0.000 0.000 0.261 153 K C -1.864 174.720 176.600 -0.026 0.000 1.053 153 K CA -0.164 56.113 56.287 -0.016 0.000 1.159 153 K CB -0.193 32.303 32.500 -0.007 0.000 0.786 153 K HN 0.214 nan 8.250 nan 0.000 0.485 154 P HA -0.073 nan 4.420 nan 0.000 0.267 154 P C -0.604 176.661 177.300 -0.058 0.000 1.200 154 P CA 0.104 63.165 63.100 -0.064 0.000 0.772 154 P CB 0.466 32.115 31.700 -0.084 0.000 0.855 155 D N 1.288 121.647 120.400 -0.069 0.000 2.455 155 D HA 0.064 4.704 4.640 0.000 0.000 0.241 155 D C 0.640 176.921 176.300 -0.032 0.000 1.138 155 D CA 0.247 54.254 54.000 0.013 0.000 0.877 155 D CB 0.637 41.465 40.800 0.046 0.000 1.187 155 D HN 0.288 nan 8.370 nan 0.000 0.451 156 A N 3.034 125.824 122.820 -0.049 0.000 2.426 156 A HA 0.086 4.406 4.320 0.000 0.000 0.247 156 A C -0.138 177.134 177.584 -0.521 0.000 1.389 156 A CA 0.336 52.203 52.037 -0.282 0.000 1.129 156 A CB -0.508 18.285 19.000 -0.344 0.000 0.928 156 A HN 0.509 nan 8.150 nan 0.000 0.557 157 Y N -0.827 119.431 120.300 -0.069 0.000 2.941 157 Y HA 0.197 4.747 4.550 0.000 0.000 0.133 157 Y C 1.453 177.368 175.900 0.025 0.000 0.874 157 Y CA -0.194 57.918 58.100 0.021 0.000 1.843 157 Y CB -0.521 38.028 38.460 0.148 0.000 1.233 157 Y HN 0.495 nan 8.280 nan 0.000 0.325 158 H N 0.143 119.326 119.070 0.188 0.000 2.767 158 H HA 0.262 4.818 4.556 0.000 0.000 0.380 158 H C 0.487 175.842 175.328 0.045 0.000 1.409 158 H CA 0.007 56.106 56.048 0.085 0.000 1.463 158 H CB -0.192 29.607 29.762 0.061 0.000 1.514 158 H HN 0.528 nan 8.280 nan 0.000 0.619 159 G N 1.477 110.327 108.800 0.084 0.000 3.343 159 G HA2 0.115 4.075 3.960 0.000 0.000 0.279 159 G HA3 0.115 4.075 3.960 0.000 0.000 0.279 159 G C 0.710 175.601 174.900 -0.016 0.000 0.919 159 G CA -0.724 44.371 45.100 -0.009 0.000 1.812 159 G HN 0.657 nan 8.290 nan 0.000 0.584 160 K N 0.556 120.899 120.400 -0.096 0.000 2.918 160 K HA 0.472 4.792 4.320 0.000 0.000 0.318 160 K C 1.730 178.300 176.600 -0.050 0.000 0.995 160 K CA 0.338 56.589 56.287 -0.060 0.000 1.187 160 K CB -0.839 31.577 32.500 -0.141 0.000 1.413 160 K HN 0.275 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 0.491 175.372 174.900 -0.031 0.000 0.946 161 G CA 1.873 46.948 45.100 -0.042 0.000 0.788 161 G HN 0.593 nan 8.290 nan 0.000 1.315 162 V N 3.619 123.500 119.914 -0.055 0.000 2.420 162 V HA 0.471 4.591 4.120 0.000 0.000 0.274 162 V C 0.441 176.448 176.094 -0.145 0.000 1.003 162 V CA 0.881 63.144 62.300 -0.063 0.000 1.092 162 V CB -0.706 31.078 31.823 -0.065 0.000 1.002 162 V HN 0.804 nan 8.190 nan 0.000 0.473 163 R N 4.926 125.349 120.500 -0.129 0.000 2.604 163 R HA 0.299 4.639 4.340 0.000 0.000 0.261 163 R C -0.582 175.678 176.300 -0.066 0.000 1.080 163 R CA -0.742 55.213 56.100 -0.243 0.000 0.917 163 R CB 0.548 30.780 30.300 -0.113 0.000 1.252 163 R HN 0.418 nan 8.270 nan 0.000 0.456 164 F N 0.696 120.662 119.950 0.026 0.000 2.074 164 F HA 0.042 4.569 4.527 0.000 0.000 0.290 164 F C 1.945 177.762 175.800 0.029 0.000 1.118 164 F CA 1.077 59.093 58.000 0.026 0.000 1.199 164 F CB 0.169 39.179 39.000 0.018 0.000 1.012 164 F HN 0.367 nan 8.300 nan 0.000 0.472 165 V N -1.930 118.111 119.914 0.212 0.000 3.142 165 V HA 0.388 4.508 4.120 0.000 0.000 0.250 165 V C -0.417 175.724 176.094 0.079 0.000 1.774 165 V CA 0.615 62.988 62.300 0.122 0.000 1.003 165 V CB 0.892 32.783 31.823 0.113 0.000 0.935 165 V HN 0.389 nan 8.190 nan 0.000 0.371 166 G N 1.595 110.445 108.800 0.083 0.000 3.100 166 G HA2 0.427 4.387 3.960 0.000 0.000 0.233 166 G HA3 0.427 4.387 3.960 0.000 0.000 0.233 166 G C -1.137 173.796 174.900 0.054 0.000 3.794 166 G CA -0.168 44.961 45.100 0.049 0.000 0.453 166 G HN 0.386 nan 8.290 nan 0.000 0.329 167 E N 0.211 120.432 120.200 0.035 0.000 2.370 167 E HA 0.537 4.887 4.350 0.000 0.000 0.259 167 E C 0.385 176.991 176.600 0.010 0.000 0.947 167 E CA -0.889 55.536 56.400 0.041 0.000 0.809 167 E CB 1.028 30.776 29.700 0.080 0.000 1.300 167 E HN 0.082 nan 8.360 nan 0.000 0.419 168 Q N 0.681 120.490 119.800 0.017 0.000 2.265 168 Q HA 0.158 4.498 4.340 0.000 0.000 0.217 168 Q C 0.935 176.930 176.000 -0.008 0.000 0.916 168 Q CA 0.148 55.954 55.803 0.006 0.000 0.948 168 Q CB -0.286 28.459 28.738 0.013 0.000 1.020 168 Q HN 0.612 nan 8.270 nan 0.000 0.462 169 I N 0.237 120.788 120.570 -0.030 0.000 2.286 169 I HA -0.225 3.945 4.170 0.000 0.000 0.248 169 I C 1.099 177.187 176.117 -0.049 0.000 1.115 169 I CA 0.778 62.043 61.300 -0.059 0.000 1.392 169 I CB -0.418 37.501 38.000 -0.135 0.000 1.065 169 I HN 0.231 nan 8.210 nan 0.000 0.418 170 A N 0.639 123.436 122.820 -0.039 0.000 6.560 170 A HA -0.187 4.133 4.320 0.000 0.000 0.337 170 A C -0.305 177.260 177.584 -0.031 0.000 1.915 170 A CA 0.359 52.381 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 0.454 nan 8.150 nan 0.000 0.412 171 L N -1.653 119.564 121.223 -0.010 0.000 2.282 171 L HA 0.776 5.116 4.340 0.000 0.000 0.288 171 L C 0.347 177.211 176.870 -0.010 0.000 1.033 171 L CA -0.802 54.036 54.840 -0.003 0.000 0.807 171 L CB 1.059 43.147 42.059 0.049 0.000 1.209 171 L HN 0.646 nan 8.230 nan 0.000 0.423 172 K N 2.070 122.442 120.400 -0.046 0.000 2.494 172 K HA 0.467 4.787 4.320 0.000 0.000 0.273 172 K C 0.017 176.588 176.600 -0.049 0.000 0.970 172 K CA 0.542 56.783 56.287 -0.077 0.000 0.963 172 K CB 0.464 32.870 32.500 -0.156 0.000 0.913 172 K HN 0.925 nan 8.250 nan 0.000 0.502 173 A N 0.576 123.366 122.820 -0.051 0.000 2.437 173 A HA 0.872 5.192 4.320 0.000 0.000 0.288 173 A C -0.557 177.008 177.584 -0.031 0.000 1.201 173 A CA -0.334 51.697 52.037 -0.011 0.000 0.795 173 A CB 2.120 21.124 19.000 0.007 0.000 1.359 173 A HN 0.686 nan 8.150 nan 0.000 0.435 174 G N -0.145 108.663 108.800 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 -0.076 174.847 174.900 0.039 0.000 1.427 174 G CA 0.357 45.465 45.100 0.014 0.000 1.137 174 G HN 0.877 nan 8.290 nan 0.000 0.576 175 K N -0.941 119.474 120.400 0.024 0.000 4.378 175 K HA -0.295 4.025 4.320 0.000 0.000 0.416 175 K C 1.167 177.783 176.600 0.026 0.000 0.469 175 K CA 2.863 59.166 56.287 0.025 0.000 1.807 175 K CB -1.447 31.073 32.500 0.033 0.000 0.965 175 K HN 1.985 nan 8.250 nan 0.000 0.530 176 A N -1.588 121.254 122.820 0.036 0.000 2.163 176 A HA 0.570 4.890 4.320 0.000 0.000 0.140 176 A C -0.630 176.983 177.584 0.048 0.000 1.539 176 A CA 0.869 52.927 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 1.050 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 2.254 nan 8.290 nan 0.000 0.702 178 A N 1.012 123.852 122.820 0.033 0.000 2.597 178 A HA 0.995 5.315 4.320 0.000 0.000 0.292 178 A C -0.531 177.036 177.584 -0.029 0.000 1.057 178 A CA -0.306 51.731 52.037 0.001 0.000 0.674 178 A CB 1.756 20.753 19.000 -0.004 0.000 1.278 178 A HN 1.524 nan 8.150 nan 0.000 0.416 179 T N -0.075 114.448 114.554 -0.051 0.000 3.012 179 T HA 0.747 5.097 4.350 0.000 0.000 0.330 179 T C 0.099 174.748 174.700 -0.084 0.000 1.321 179 T CA 0.093 62.137 62.100 -0.092 0.000 1.067 179 T CB 1.777 70.561 68.868 -0.139 0.000 1.235 179 T HN 1.964 nan 8.240 nan 0.000 0.479 180 G N 0.380 109.127 108.800 -0.088 0.000 2.896 180 G HA2 0.894 4.854 3.960 0.000 0.000 0.247 180 G HA3 0.894 4.854 3.960 0.000 0.000 0.247 180 G C -0.584 174.273 174.900 -0.071 0.000 1.187 180 G CA -0.067 44.991 45.100 -0.070 0.000 0.837 180 G HN 1.079 nan 8.290 nan 0.000 0.559 181 G N 0.000 108.768 108.800 -0.053 0.000 5.446 181 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 181 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 181 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925