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 2p30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAM DGEEATG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 E N 4.261 124.513 120.200 0.086 0.000 2.383 2 E HA 0.296 4.647 4.350 0.003 0.000 0.257 2 E C -1.784 174.868 176.600 0.088 0.000 1.079 2 E CA 0.284 56.720 56.400 0.060 0.000 0.934 2 E CB 0.485 30.246 29.700 0.101 0.000 0.978 2 E HN 0.511 nan 8.360 nan 0.000 0.462 3 L N 5.441 126.671 121.223 0.012 0.000 2.385 3 L HA 0.422 4.763 4.340 0.003 0.000 0.273 3 L C -1.008 175.821 176.870 -0.067 0.000 0.990 3 L CA -0.988 53.877 54.840 0.041 0.000 0.821 3 L CB 1.237 43.301 42.059 0.008 0.000 1.279 3 L HN 0.613 nan 8.230 nan 0.000 0.412 4 W N 4.479 125.751 121.300 -0.048 0.000 2.390 4 W HA 0.578 5.239 4.660 0.002 0.000 0.312 4 W C -0.654 175.769 176.519 -0.159 0.000 1.123 4 W CA -0.207 57.077 57.345 -0.101 0.000 1.202 4 W CB 1.107 30.482 29.460 -0.141 0.000 1.251 4 W HN 0.161 nan 8.180 nan 0.000 0.511 5 L N 4.686 125.918 121.223 0.015 0.000 2.319 5 L HA 0.537 4.878 4.340 0.003 0.000 0.281 5 L C -0.538 176.284 176.870 -0.080 0.000 1.005 5 L CA -1.073 53.732 54.840 -0.058 0.000 0.828 5 L CB 0.911 42.934 42.059 -0.059 0.000 1.227 5 L HN 0.011 nan 8.230 nan 0.000 0.415 6 V N 3.655 123.454 119.914 -0.191 0.000 2.384 6 V HA 0.378 4.500 4.120 0.003 0.000 0.287 6 V C 0.246 176.275 176.094 -0.107 0.000 1.020 6 V CA -0.642 61.545 62.300 -0.187 0.000 0.850 6 V CB 1.721 33.277 31.823 -0.444 0.000 0.987 6 V HN 0.685 nan 8.190 nan 0.000 0.436 7 R N 3.630 124.083 120.500 -0.078 0.000 2.267 7 R HA 0.289 4.631 4.340 0.003 0.000 0.319 7 R C 0.289 176.513 176.300 -0.128 0.000 1.067 7 R CA -0.578 55.438 56.100 -0.140 0.000 0.936 7 R CB 0.435 30.650 30.300 -0.142 0.000 1.006 7 R HN 0.989 nan 8.270 nan 0.000 0.452 8 H N 1.998 121.064 119.070 -0.006 0.000 2.801 8 H HA 0.242 4.800 4.556 0.003 0.000 0.377 8 H C 0.614 175.968 175.328 0.043 0.000 1.304 8 H CA -0.056 56.006 56.048 0.024 0.000 1.451 8 H CB 0.159 29.895 29.762 -0.044 0.000 1.474 8 H HN 0.696 nan 8.280 nan 0.000 0.620 9 G N -0.503 108.484 108.800 0.311 0.000 2.684 9 G HA2 0.074 4.036 3.960 0.003 0.000 0.255 9 G HA3 0.074 4.036 3.960 0.003 0.000 0.255 9 G C -0.458 174.610 174.900 0.280 0.000 1.219 9 G CA -0.283 44.942 45.100 0.209 0.000 0.901 9 G HN 0.978 nan 8.290 nan 0.000 0.548 10 E N -1.003 119.292 120.200 0.158 0.000 2.384 10 E HA 0.273 4.624 4.350 0.003 0.000 0.266 10 E C 0.352 177.036 176.600 0.140 0.000 1.012 10 E CA -0.080 56.410 56.400 0.149 0.000 0.901 10 E CB 0.408 30.165 29.700 0.096 0.000 0.967 10 E HN 0.486 nan 8.360 nan 0.000 0.435 11 T N 1.517 116.167 114.554 0.160 0.000 2.950 11 T HA 0.176 4.528 4.350 0.003 0.000 0.288 11 T C 0.983 175.748 174.700 0.108 0.000 1.035 11 T CA -0.886 61.268 62.100 0.090 0.000 1.028 11 T CB 1.240 70.146 68.868 0.063 0.000 1.109 11 T HN 0.499 nan 8.240 nan 0.000 0.514 12 L N 0.147 121.403 121.223 0.055 0.000 2.051 12 L HA -0.001 4.341 4.340 0.003 0.000 0.214 12 L C 1.951 179.002 176.870 0.302 0.000 1.076 12 L CA 2.031 56.948 54.840 0.128 0.000 0.758 12 L CB -1.064 41.042 42.059 0.079 0.000 0.890 12 L HN 0.791 nan 8.230 nan 0.000 0.433 13 W N -0.020 121.320 121.300 0.066 0.000 2.418 13 W HA -0.053 4.608 4.660 0.002 0.000 0.292 13 W C 2.529 179.089 176.519 0.067 0.000 1.213 13 W CA 1.210 58.594 57.345 0.065 0.000 1.283 13 W CB -1.397 28.108 29.460 0.076 0.000 1.119 13 W HN 0.322 nan 8.180 nan 0.000 0.542 14 N N -0.230 118.664 118.700 0.323 0.000 2.205 14 N HA -0.192 4.550 4.740 0.003 0.000 0.186 14 N C 1.873 177.465 175.510 0.138 0.000 1.015 14 N CA 1.382 54.556 53.050 0.207 0.000 0.862 14 N CB -0.268 38.336 38.487 0.195 0.000 0.986 14 N HN 0.079 nan 8.380 nan 0.000 0.429 15 R N 1.164 121.752 120.500 0.147 0.000 2.093 15 R HA 0.001 4.343 4.340 0.003 0.000 0.224 15 R C 1.251 177.605 176.300 0.090 0.000 1.101 15 R CA 1.077 57.238 56.100 0.102 0.000 0.979 15 R CB 0.198 30.559 30.300 0.101 0.000 0.877 15 R HN 0.281 nan 8.270 nan 0.000 0.441 16 E N -1.187 119.085 120.200 0.121 0.000 2.435 16 E HA 0.076 4.428 4.350 0.003 0.000 0.195 16 E C 0.429 177.055 176.600 0.042 0.000 1.029 16 E CA 0.476 56.925 56.400 0.081 0.000 0.865 16 E CB 0.601 30.360 29.700 0.097 0.000 0.833 16 E HN 0.577 nan 8.360 nan 0.000 0.510 17 G N 1.964 110.792 108.800 0.047 0.000 2.171 17 G HA2 -0.286 3.675 3.960 0.003 0.000 0.238 17 G HA3 -0.286 3.675 3.960 0.003 0.000 0.238 17 G C -0.179 174.723 174.900 0.003 0.000 1.039 17 G CA -0.165 44.947 45.100 0.019 0.000 0.759 17 G HN 0.084 nan 8.290 nan 0.000 0.501 18 R N -0.688 119.775 120.500 -0.061 0.000 2.532 18 R HA 0.615 4.957 4.340 0.003 0.000 0.295 18 R C 0.808 177.015 176.300 -0.155 0.000 0.968 18 R CA -0.914 55.035 56.100 -0.250 0.000 0.916 18 R CB 1.175 31.042 30.300 -0.723 0.000 1.124 18 R HN 0.221 nan 8.270 nan 0.000 0.463 19 L N 3.587 124.659 121.223 -0.252 0.000 2.455 19 L HA 0.128 4.470 4.340 0.003 0.000 0.272 19 L C -0.377 176.490 176.870 -0.006 0.000 1.174 19 L CA -0.093 54.551 54.840 -0.326 0.000 0.869 19 L CB 0.229 41.759 42.059 -0.881 0.000 1.130 19 L HN 0.316 nan 8.230 nan 0.000 0.474 20 L N 3.244 124.657 121.223 0.315 0.000 2.372 20 L HA 0.660 5.002 4.340 0.003 0.000 0.274 20 L C 0.104 177.367 176.870 0.654 0.000 0.988 20 L CA 0.278 55.482 54.840 0.607 0.000 0.833 20 L CB 1.471 43.877 42.059 0.577 0.000 1.236 20 L HN 0.571 nan 8.230 nan 0.000 0.410 21 G N 2.984 112.166 108.800 0.638 0.000 2.474 21 G HA2 0.052 4.013 3.960 0.003 0.000 0.205 21 G HA3 0.052 4.013 3.960 0.003 0.000 0.205 21 G C -0.165 174.987 174.900 0.420 0.000 1.934 21 G CA 0.100 45.449 45.100 0.415 0.000 0.713 21 G HN 0.590 nan 8.290 nan 0.000 0.773 22 W N 2.289 123.643 121.300 0.089 0.000 3.290 22 W HA 0.382 5.044 4.660 0.003 0.000 0.287 22 W C 0.573 177.092 176.519 -0.001 0.000 1.288 22 W CA -0.706 56.612 57.345 -0.045 0.000 1.725 22 W CB -0.849 28.471 29.460 -0.234 0.000 1.103 22 W HN -0.037 nan 8.180 nan 0.000 0.670 23 T N 1.672 116.403 114.554 0.295 0.000 2.867 23 T HA -0.092 4.260 4.350 0.003 0.000 0.297 23 T C 0.203 174.913 174.700 0.017 0.000 0.989 23 T CA 0.340 62.529 62.100 0.149 0.000 1.159 23 T CB 0.640 69.600 68.868 0.153 0.000 0.928 23 T HN -0.174 nan 8.240 nan 0.000 0.538 24 D N 3.843 124.225 120.400 -0.031 0.000 2.934 24 D HA 0.159 4.801 4.640 0.003 0.000 0.237 24 D C 0.305 176.524 176.300 -0.135 0.000 1.158 24 D CA -0.048 53.907 54.000 -0.074 0.000 0.971 24 D CB -0.408 40.353 40.800 -0.065 0.000 1.123 24 D HN 0.468 nan 8.370 nan 0.000 0.467 25 L N 1.846 122.946 121.223 -0.204 0.000 2.452 25 L HA 0.280 4.622 4.340 0.003 0.000 0.267 25 L C -1.665 175.090 176.870 -0.192 0.000 1.188 25 L CA -1.296 53.380 54.840 -0.273 0.000 0.821 25 L CB 0.706 42.492 42.059 -0.456 0.000 1.102 25 L HN 0.082 nan 8.230 nan 0.000 0.470 26 P HA 0.269 nan 4.420 nan 0.000 0.280 26 P C -0.869 176.370 177.300 -0.102 0.000 1.272 26 P CA -0.709 62.318 63.100 -0.121 0.000 0.819 26 P CB 1.210 32.853 31.700 -0.095 0.000 1.122 27 L N 0.695 121.874 121.223 -0.075 0.000 2.439 27 L HA 0.198 4.540 4.340 0.003 0.000 0.269 27 L C 1.670 178.530 176.870 -0.017 0.000 1.179 27 L CA -0.122 54.699 54.840 -0.032 0.000 0.828 27 L CB 0.171 42.222 42.059 -0.015 0.000 1.106 27 L HN 0.518 nan 8.230 nan 0.000 0.467 28 T N -0.941 113.618 114.554 0.008 0.000 2.770 28 T HA 0.332 4.684 4.350 0.003 0.000 0.281 28 T C 1.167 175.874 174.700 0.013 0.000 0.981 28 T CA -0.166 61.941 62.100 0.012 0.000 0.955 28 T CB 1.225 70.111 68.868 0.030 0.000 1.060 28 T HN 0.630 nan 8.240 nan 0.000 0.531 29 A N 0.103 122.931 122.820 0.013 0.000 1.902 29 A HA -0.068 4.254 4.320 0.003 0.000 0.217 29 A C 2.269 179.865 177.584 0.020 0.000 1.181 29 A CA 2.007 54.051 52.037 0.012 0.000 0.623 29 A CB -1.250 17.757 19.000 0.011 0.000 0.818 29 A HN 0.954 nan 8.150 nan 0.000 0.443 30 E N 0.115 120.331 120.200 0.026 0.000 2.106 30 E HA -0.037 4.315 4.350 0.003 0.000 0.192 30 E C 1.959 178.583 176.600 0.040 0.000 0.984 30 E CA 1.411 57.831 56.400 0.032 0.000 0.806 30 E CB -0.823 28.898 29.700 0.035 0.000 0.750 30 E HN 0.408 nan 8.360 nan 0.000 0.458 31 G N 0.454 109.282 108.800 0.046 0.000 2.422 31 G HA2 -0.277 3.685 3.960 0.003 0.000 0.218 31 G HA3 -0.277 3.685 3.960 0.003 0.000 0.218 31 G C 1.400 176.332 174.900 0.053 0.000 1.146 31 G CA 0.840 45.977 45.100 0.062 0.000 0.769 31 G HN 0.346 nan 8.290 nan 0.000 0.547 32 E N 0.510 120.729 120.200 0.032 0.000 2.107 32 E HA 0.011 4.363 4.350 0.003 0.000 0.191 32 E C 2.938 179.555 176.600 0.028 0.000 0.982 32 E CA 0.620 57.034 56.400 0.023 0.000 0.809 32 E CB -0.141 29.563 29.700 0.007 0.000 0.756 32 E HN 0.412 nan 8.360 nan 0.000 0.459 33 A N 1.409 124.246 122.820 0.029 0.000 1.933 33 A HA -0.251 4.071 4.320 0.003 0.000 0.218 33 A C 2.058 179.666 177.584 0.039 0.000 1.175 33 A CA 1.374 53.428 52.037 0.029 0.000 0.628 33 A CB -0.425 18.590 19.000 0.026 0.000 0.814 33 A HN 0.161 nan 8.150 nan 0.000 0.444 34 Q N -0.683 119.146 119.800 0.048 0.000 2.124 34 Q HA -0.082 4.259 4.340 0.003 0.000 0.202 34 Q C 2.368 178.412 176.000 0.073 0.000 0.977 34 Q CA 1.442 57.280 55.803 0.058 0.000 0.850 34 Q CB -0.364 28.412 28.738 0.064 0.000 0.901 34 Q HN 0.699 nan 8.270 nan 0.000 0.429 35 A N 0.972 123.838 122.820 0.077 0.000 1.897 35 A HA -0.143 4.179 4.320 0.003 0.000 0.215 35 A C 1.939 179.573 177.584 0.083 0.000 1.181 35 A CA 0.999 53.093 52.037 0.095 0.000 0.620 35 A CB -0.272 18.772 19.000 0.073 0.000 0.821 35 A HN 0.182 nan 8.150 nan 0.000 0.443 36 R N -0.560 119.972 120.500 0.053 0.000 2.120 36 R HA -0.053 4.289 4.340 0.003 0.000 0.234 36 R C 2.165 178.493 176.300 0.046 0.000 1.123 36 R CA 1.231 57.355 56.100 0.040 0.000 0.975 36 R CB -0.270 30.043 30.300 0.023 0.000 0.866 36 R HN 0.452 nan 8.270 nan 0.000 0.446 37 R N 0.518 121.048 120.500 0.050 0.000 2.237 37 R HA -0.041 4.301 4.340 0.003 0.000 0.219 37 R C 1.915 178.251 176.300 0.059 0.000 1.080 37 R CA 0.739 56.867 56.100 0.047 0.000 0.995 37 R CB -0.086 30.240 30.300 0.045 0.000 0.875 37 R HN 0.253 nan 8.270 nan 0.000 0.462 38 L N 0.348 121.623 121.223 0.086 0.000 2.375 38 L HA 0.029 4.370 4.340 0.003 0.000 0.215 38 L C 1.030 177.971 176.870 0.119 0.000 1.108 38 L CA 0.284 55.190 54.840 0.111 0.000 0.830 38 L CB -0.103 42.057 42.059 0.169 0.000 0.959 38 L HN 0.004 nan 8.230 nan 0.000 0.457 39 K N 0.649 121.106 120.400 0.095 0.000 2.447 39 K HA 0.156 4.478 4.320 0.003 0.000 0.281 39 K C 1.111 177.714 176.600 0.006 0.000 1.031 39 K CA 0.886 57.205 56.287 0.052 0.000 1.019 39 K CB 0.397 32.905 32.500 0.013 0.000 0.918 39 K HN 0.199 nan 8.250 nan 0.000 0.476 40 G N 2.551 111.332 108.800 -0.032 0.000 2.234 40 G HA2 -0.373 3.588 3.960 0.003 0.000 0.260 40 G HA3 -0.373 3.588 3.960 0.003 0.000 0.260 40 G C 0.765 175.645 174.900 -0.033 0.000 0.987 40 G CA 0.541 45.612 45.100 -0.048 0.000 0.625 40 G HN 0.761 nan 8.290 nan 0.000 0.532 41 A N -0.282 122.531 122.820 -0.011 0.000 1.956 41 A HA 0.706 5.028 4.320 0.003 0.000 0.212 41 A C 1.307 178.835 177.584 -0.093 0.000 1.188 41 A CA 0.889 52.912 52.037 -0.023 0.000 0.675 41 A CB 0.051 19.057 19.000 0.010 0.000 0.845 41 A HN 0.634 nan 8.150 nan 0.000 0.455 42 L N 1.310 122.474 121.223 -0.098 0.000 2.418 42 L HA 0.295 4.637 4.340 0.003 0.000 0.265 42 L C -2.066 174.664 176.870 -0.234 0.000 1.143 42 L CA -2.037 52.620 54.840 -0.304 0.000 0.809 42 L CB 0.378 42.349 42.059 -0.146 0.000 1.124 42 L HN 0.146 nan 8.230 nan 0.000 0.456 43 P HA 0.070 nan 4.420 nan 0.000 0.275 43 P C -0.662 176.621 177.300 -0.029 0.000 1.228 43 P CA -0.386 62.583 63.100 -0.219 0.000 0.786 43 P CB 0.688 32.229 31.700 -0.266 0.000 0.927 44 S N 1.749 117.438 115.700 -0.018 0.000 4.085 44 S HA 0.171 4.643 4.470 0.003 0.000 0.189 44 S C 0.612 175.262 174.600 0.083 0.000 1.392 44 S CA -0.235 57.968 58.200 0.005 0.000 0.972 44 S CB -1.240 61.908 63.200 -0.087 0.000 1.482 44 S HN 0.264 nan 8.310 nan 0.000 0.446 45 L N 1.423 122.744 121.223 0.162 0.000 2.400 45 L HA 0.481 4.823 4.340 0.003 0.000 0.264 45 L C -2.207 174.739 176.870 0.125 0.000 1.061 45 L CA -2.838 52.071 54.840 0.115 0.000 0.799 45 L CB 0.001 42.116 42.059 0.094 0.000 1.240 45 L HN 0.055 nan 8.230 nan 0.000 0.461 46 P HA 0.071 nan 4.420 nan 0.000 0.265 46 P C -1.169 175.988 177.300 -0.239 0.000 1.193 46 P CA 0.054 63.091 63.100 -0.105 0.000 0.765 46 P CB 0.612 32.244 31.700 -0.113 0.000 0.823 47 A N 3.152 125.787 122.820 -0.309 0.000 2.330 47 A HA 0.764 5.086 4.320 0.003 0.000 0.327 47 A C -1.141 176.165 177.584 -0.464 0.000 1.155 47 A CA -0.361 51.527 52.037 -0.248 0.000 0.803 47 A CB 0.433 19.457 19.000 0.040 0.000 1.208 47 A HN 0.362 nan 8.150 nan 0.000 0.477 48 F N 0.675 120.766 119.950 0.235 0.000 2.551 48 F HA 0.739 5.267 4.527 0.003 0.000 0.316 48 F C 0.542 176.504 175.800 0.271 0.000 1.089 48 F CA -0.367 57.820 58.000 0.312 0.000 0.915 48 F CB 2.593 41.790 39.000 0.329 0.000 1.186 48 F HN 0.543 nan 8.300 nan 0.000 0.456 49 S N 0.800 116.749 115.700 0.415 0.000 2.564 49 S HA 0.575 5.047 4.470 0.003 0.000 0.274 49 S C -0.676 174.018 174.600 0.155 0.000 1.124 49 S CA -0.609 57.742 58.200 0.252 0.000 0.869 49 S CB 1.617 64.902 63.200 0.141 0.000 1.105 49 S HN 0.779 nan 8.310 nan 0.000 0.472 50 S N 1.101 116.865 115.700 0.106 0.000 2.573 50 S HA 0.101 4.573 4.470 0.003 0.000 0.277 50 S C 0.959 175.582 174.600 0.038 0.000 1.346 50 S CA 0.425 58.679 58.200 0.090 0.000 1.034 50 S CB 0.235 63.597 63.200 0.269 0.000 0.879 50 S HN 0.812 nan 8.310 nan 0.000 0.528 51 D N 2.974 123.357 120.400 -0.029 0.000 2.340 51 D HA 0.005 4.647 4.640 0.003 0.000 0.220 51 D C 0.523 176.776 176.300 -0.079 0.000 1.039 51 D CA 0.020 53.974 54.000 -0.076 0.000 0.866 51 D CB -0.293 40.429 40.800 -0.129 0.000 0.913 51 D HN 0.446 nan 8.370 nan 0.000 0.523 52 L N 1.049 122.249 121.223 -0.038 0.000 2.456 52 L HA 0.003 4.344 4.340 0.003 0.000 0.272 52 L C 1.816 178.661 176.870 -0.042 0.000 1.189 52 L CA -0.728 54.089 54.840 -0.038 0.000 0.846 52 L CB 0.965 43.049 42.059 0.042 0.000 1.111 52 L HN -0.067 nan 8.230 nan 0.000 0.475 53 L N 4.058 125.238 121.223 -0.072 0.000 2.010 53 L HA -0.278 4.064 4.340 0.003 0.000 0.219 53 L C 2.842 179.649 176.870 -0.105 0.000 1.077 53 L CA 2.180 56.968 54.840 -0.086 0.000 0.773 53 L CB -0.571 41.434 42.059 -0.089 0.000 0.892 53 L HN 0.778 nan 8.230 nan 0.000 0.436 54 R N -0.463 119.950 120.500 -0.145 0.000 2.127 54 R HA -0.110 4.232 4.340 0.003 0.000 0.238 54 R C 2.012 178.194 176.300 -0.195 0.000 1.134 54 R CA 1.451 57.415 56.100 -0.226 0.000 0.975 54 R CB -1.070 28.963 30.300 -0.446 0.000 0.865 54 R HN 0.458 nan 8.270 nan 0.000 0.447 55 A N 1.827 124.555 122.820 -0.153 0.000 1.874 55 A HA -0.027 4.295 4.320 0.003 0.000 0.214 55 A C 2.250 179.785 177.584 -0.080 0.000 1.189 55 A CA 0.865 52.856 52.037 -0.078 0.000 0.615 55 A CB -0.315 18.638 19.000 -0.078 0.000 0.830 55 A HN 0.306 nan 8.150 nan 0.000 0.443 56 R N -0.906 119.540 120.500 -0.091 0.000 2.091 56 R HA -0.158 4.184 4.340 0.003 0.000 0.238 56 R C 2.420 178.625 176.300 -0.160 0.000 1.136 56 R CA 1.686 57.712 56.100 -0.122 0.000 0.959 56 R CB -0.298 29.947 30.300 -0.092 0.000 0.856 56 R HN 0.425 nan 8.270 nan 0.000 0.437 57 R N 0.663 121.089 120.500 -0.123 0.000 2.092 57 R HA -0.061 4.280 4.340 0.003 0.000 0.231 57 R C 1.925 178.154 176.300 -0.118 0.000 1.119 57 R CA 1.955 57.990 56.100 -0.108 0.000 0.970 57 R CB -0.685 29.567 30.300 -0.081 0.000 0.864 57 R HN 0.096 nan 8.270 nan 0.000 0.440 58 T N 0.262 114.750 114.554 -0.111 0.000 2.708 58 T HA -0.081 4.271 4.350 0.003 0.000 0.266 58 T C 1.778 176.295 174.700 -0.305 0.000 1.037 58 T CA 1.491 63.550 62.100 -0.069 0.000 1.146 58 T CB -0.520 68.408 68.868 0.101 0.000 0.865 58 T HN 0.424 nan 8.240 nan 0.000 0.435 59 A N 1.438 123.821 122.820 -0.728 0.000 1.883 59 A HA -0.186 4.136 4.320 0.003 0.000 0.217 59 A C 2.230 179.523 177.584 -0.485 0.000 1.186 59 A CA 2.076 53.283 52.037 -1.383 0.000 0.624 59 A CB -0.697 17.572 19.000 -1.218 0.000 0.822 59 A HN 0.644 nan 8.150 nan 0.000 0.444 60 E N -0.091 119.943 120.200 -0.277 0.000 2.031 60 E HA -0.182 4.169 4.350 0.003 0.000 0.193 60 E C 1.926 178.477 176.600 -0.081 0.000 0.994 60 E CA 1.318 57.638 56.400 -0.134 0.000 0.800 60 E CB -0.255 29.380 29.700 -0.109 0.000 0.752 60 E HN 0.614 nan 8.360 nan 0.000 0.447 61 L N 0.328 121.507 121.223 -0.073 0.000 2.191 61 L HA -0.100 4.242 4.340 0.003 0.000 0.212 61 L C 2.437 179.317 176.870 0.017 0.000 1.103 61 L CA 0.800 55.625 54.840 -0.025 0.000 0.769 61 L CB -0.292 41.760 42.059 -0.013 0.000 0.908 61 L HN 0.211 nan 8.230 nan 0.000 0.438 62 A N -0.459 122.396 122.820 0.057 0.000 2.238 62 A HA 0.277 4.598 4.320 0.003 0.000 0.208 62 A C 1.690 179.391 177.584 0.195 0.000 1.177 62 A CA 0.775 52.940 52.037 0.214 0.000 0.804 62 A CB -0.346 18.909 19.000 0.426 0.000 0.823 62 A HN 0.514 nan 8.150 nan 0.000 0.482 63 G N -2.308 106.517 108.800 0.042 0.000 2.131 63 G HA2 -0.203 3.759 3.960 0.003 0.000 0.223 63 G HA3 -0.203 3.759 3.960 0.003 0.000 0.223 63 G C -0.150 174.560 174.900 -0.317 0.000 0.990 63 G CA 0.122 45.130 45.100 -0.154 0.000 0.671 63 G HN 0.314 nan 8.290 nan 0.000 0.521 64 F N 0.389 120.269 119.950 -0.117 0.000 2.541 64 F HA 0.758 5.286 4.527 0.002 0.000 0.331 64 F C 0.790 176.507 175.800 -0.138 0.000 1.057 64 F CA -1.015 56.921 58.000 -0.107 0.000 0.975 64 F CB 2.296 41.255 39.000 -0.069 0.000 1.246 64 F HN -0.069 nan 8.300 nan 0.000 0.484 65 S N 2.293 118.048 115.700 0.092 0.000 2.130 65 S HA 0.340 4.812 4.470 0.003 0.000 0.165 65 S C -2.573 172.038 174.600 0.019 0.000 1.677 65 S CA -0.982 57.226 58.200 0.013 0.000 1.227 65 S CB -0.050 63.142 63.200 -0.013 0.000 1.115 65 S HN 0.275 nan 8.310 nan 0.000 0.452 66 P HA 0.342 nan 4.420 nan 0.000 0.277 66 P C -0.377 176.944 177.300 0.034 0.000 1.240 66 P CA -0.606 62.507 63.100 0.021 0.000 0.798 66 P CB 0.831 32.553 31.700 0.036 0.000 0.979 67 R N 0.905 121.469 120.500 0.106 0.000 2.441 67 R HA 0.395 4.737 4.340 0.003 0.000 0.284 67 R C -0.092 176.235 176.300 0.045 0.000 1.070 67 R CA -0.653 55.502 56.100 0.092 0.000 1.047 67 R CB 0.339 30.793 30.300 0.257 0.000 1.016 67 R HN 0.471 nan 8.270 nan 0.000 0.477 68 L N 4.333 125.434 121.223 -0.203 0.000 2.276 68 L HA 0.323 4.664 4.340 0.003 0.000 0.286 68 L C -0.926 175.668 176.870 -0.460 0.000 1.061 68 L CA -0.339 54.387 54.840 -0.191 0.000 0.807 68 L CB 0.419 42.386 42.059 -0.154 0.000 1.177 68 L HN 0.502 nan 8.230 nan 0.000 0.429 69 Y N 3.497 123.793 120.300 -0.007 0.000 2.338 69 Y HA 0.302 4.854 4.550 0.003 0.000 0.333 69 Y C -1.786 174.011 175.900 -0.170 0.000 0.968 69 Y CA -1.808 56.247 58.100 -0.076 0.000 1.123 69 Y CB 1.704 40.084 38.460 -0.133 0.000 1.165 69 Y HN 0.409 nan 8.280 nan 0.000 0.452 70 P HA -0.119 nan 4.420 nan 0.000 0.220 70 P C 0.625 177.852 177.300 -0.122 0.000 1.148 70 P CA 1.332 64.351 63.100 -0.134 0.000 0.803 70 P CB 0.421 32.032 31.700 -0.148 0.000 0.782 71 E N -0.728 119.406 120.200 -0.110 0.000 2.333 71 E HA -0.096 4.256 4.350 0.003 0.000 0.198 71 E C 1.372 177.804 176.600 -0.282 0.000 1.007 71 E CA 0.743 57.042 56.400 -0.168 0.000 0.845 71 E CB -0.719 28.891 29.700 -0.151 0.000 0.766 71 E HN 0.298 nan 8.360 nan 0.000 0.507 72 L N 0.400 121.432 121.223 -0.318 0.000 2.592 72 L HA 0.150 4.492 4.340 0.003 0.000 0.227 72 L C 0.657 177.575 176.870 0.080 0.000 1.127 72 L CA -0.210 54.502 54.840 -0.213 0.000 0.884 72 L CB 0.081 41.984 42.059 -0.260 0.000 1.065 72 L HN -0.041 nan 8.230 nan 0.000 0.457 73 R N 0.717 121.246 120.500 0.048 0.000 2.738 73 R HA 0.064 4.406 4.340 0.003 0.000 0.268 73 R C 0.399 176.793 176.300 0.157 0.000 1.062 73 R CA -0.327 55.792 56.100 0.032 0.000 1.158 73 R CB 0.527 30.714 30.300 -0.190 0.000 1.046 73 R HN -0.068 nan 8.270 nan 0.000 0.493 74 E N 1.451 121.506 120.200 -0.241 0.000 2.410 74 E HA 0.028 4.379 4.350 0.003 0.000 0.255 74 E C -0.293 176.314 176.600 0.012 0.000 1.194 74 E CA -0.231 56.120 56.400 -0.083 0.000 0.955 74 E CB 0.486 30.034 29.700 -0.253 0.000 0.988 74 E HN 0.434 nan 8.360 nan 0.000 0.461 75 I N 2.093 122.278 120.570 -0.640 0.000 2.813 75 I HA -0.029 4.142 4.170 0.003 0.000 0.287 75 I C 0.146 175.784 176.117 -0.798 0.000 1.196 75 I CA 0.016 60.754 61.300 -0.936 0.000 1.421 75 I CB 0.395 37.439 38.000 -1.593 0.000 1.365 75 I HN 0.600 nan 8.210 nan 0.000 0.591 76 H N 6.968 125.392 119.070 -1.076 0.000 2.800 76 H HA 0.114 4.672 4.556 0.003 0.000 0.291 76 H C -0.130 174.683 175.328 -0.858 0.000 1.076 76 H CA -0.458 54.733 56.048 -1.429 0.000 1.452 76 H CB 0.593 29.136 29.762 -2.032 0.000 1.461 76 H HN 0.634 nan 8.280 nan 0.000 0.488 77 F N 3.712 123.463 119.950 -0.332 0.000 2.780 77 F HA 0.070 4.599 4.527 0.003 0.000 0.299 77 F C 2.020 177.566 175.800 -0.424 0.000 1.146 77 F CA 0.894 58.706 58.000 -0.315 0.000 1.428 77 F CB -0.181 38.753 39.000 -0.110 0.000 1.115 77 F HN 0.990 nan 8.300 nan 0.000 0.583 78 G N 1.111 109.579 108.800 -0.555 0.000 2.629 78 G HA2 -0.414 3.548 3.960 0.003 0.000 0.313 78 G HA3 -0.414 3.548 3.960 0.003 0.000 0.313 78 G C 1.468 176.268 174.900 -0.167 0.000 1.217 78 G CA 0.735 45.523 45.100 -0.520 0.000 0.994 78 G HN 0.562 nan 8.290 nan 0.000 0.549 79 A N -0.412 122.318 122.820 -0.150 0.000 2.121 79 A HA 0.354 4.676 4.320 0.003 0.000 0.218 79 A C 2.434 179.979 177.584 -0.066 0.000 1.154 79 A CA 1.951 53.940 52.037 -0.081 0.000 0.679 79 A CB -0.314 18.637 19.000 -0.082 0.000 0.795 79 A HN 0.843 nan 8.150 nan 0.000 0.458 80 L N -0.124 121.055 121.223 -0.074 0.000 2.591 80 L HA 0.049 4.390 4.340 0.003 0.000 0.228 80 L C 0.124 176.939 176.870 -0.093 0.000 1.133 80 L CA -0.232 54.552 54.840 -0.094 0.000 0.880 80 L CB -0.284 41.709 42.059 -0.110 0.000 1.033 80 L HN 0.241 nan 8.230 nan 0.000 0.450 81 E N 1.339 121.563 120.200 0.041 0.000 2.493 81 E HA 0.025 4.376 4.350 0.003 0.000 0.255 81 E C 1.185 177.755 176.600 -0.051 0.000 0.999 81 E CA 0.989 57.474 56.400 0.141 0.000 0.934 81 E CB 0.601 30.469 29.700 0.280 0.000 0.940 81 E HN 0.378 nan 8.360 nan 0.000 0.473 82 G N 2.502 111.089 108.800 -0.355 0.000 2.184 82 G HA2 -0.333 3.629 3.960 0.003 0.000 0.264 82 G HA3 -0.333 3.629 3.960 0.003 0.000 0.264 82 G C 0.517 175.004 174.900 -0.688 0.000 0.975 82 G CA 0.260 44.677 45.100 -1.138 0.000 0.642 82 G HN 0.801 nan 8.290 nan 0.000 0.536 83 A N -0.076 122.505 122.820 -0.399 0.000 2.440 83 A HA 0.649 4.971 4.320 0.003 0.000 0.251 83 A C 0.465 177.899 177.584 -0.251 0.000 1.089 83 A CA 0.036 51.910 52.037 -0.273 0.000 0.779 83 A CB 0.620 19.504 19.000 -0.193 0.000 1.022 83 A HN 1.312 nan 8.150 nan 0.000 0.492 84 L N 3.920 125.031 121.223 -0.186 0.000 2.367 84 L HA 0.079 4.421 4.340 0.003 0.000 0.275 84 L C 1.155 178.007 176.870 -0.031 0.000 1.129 84 L CA -0.045 54.731 54.840 -0.106 0.000 0.839 84 L CB 0.383 42.392 42.059 -0.084 0.000 1.133 84 L HN 0.920 nan 8.230 nan 0.000 0.453 85 W N 4.187 125.407 121.300 -0.134 0.000 2.342 85 W HA -0.236 4.426 4.660 0.004 0.000 0.297 85 W C 1.661 178.137 176.519 -0.072 0.000 1.213 85 W CA 1.961 59.246 57.345 -0.100 0.000 1.251 85 W CB 0.144 29.556 29.460 -0.080 0.000 1.136 85 W HN 0.949 nan 8.180 nan 0.000 0.526 86 E N -0.060 120.178 120.200 0.063 0.000 2.048 86 E HA -0.298 4.053 4.350 0.003 0.000 0.202 86 E C 1.698 178.218 176.600 -0.134 0.000 1.021 86 E CA 3.077 59.469 56.400 -0.014 0.000 0.825 86 E CB -0.553 29.159 29.700 0.020 0.000 0.756 86 E HN 0.207 nan 8.360 nan 0.000 0.454 87 T N -0.822 113.656 114.554 -0.127 0.000 3.163 87 T HA 0.207 4.559 4.350 0.003 0.000 0.252 87 T C 0.506 175.106 174.700 -0.167 0.000 1.056 87 T CA -0.516 61.505 62.100 -0.132 0.000 0.947 87 T CB 0.063 68.877 68.868 -0.089 0.000 1.016 87 T HN -0.009 nan 8.240 nan 0.000 0.554 88 L N 2.912 123.983 121.223 -0.254 0.000 2.461 88 L HA 0.266 4.607 4.340 0.003 0.000 0.272 88 L C 0.432 177.160 176.870 -0.237 0.000 1.197 88 L CA -0.066 54.628 54.840 -0.242 0.000 0.836 88 L CB 0.284 42.100 42.059 -0.405 0.000 1.105 88 L HN 0.230 nan 8.230 nan 0.000 0.477 89 D N 5.499 125.812 120.400 -0.145 0.000 2.487 89 D HA -0.022 4.619 4.640 0.003 0.000 0.243 89 D C -1.727 174.376 176.300 -0.329 0.000 1.154 89 D CA -1.067 52.779 54.000 -0.256 0.000 0.876 89 D CB 1.464 42.018 40.800 -0.411 0.000 1.161 89 D HN 0.383 nan 8.370 nan 0.000 0.478 90 P HA -0.193 nan 4.420 nan 0.000 0.217 90 P C 1.308 178.447 177.300 -0.269 0.000 1.148 90 P CA 1.341 64.283 63.100 -0.264 0.000 0.834 90 P CB 0.116 31.702 31.700 -0.189 0.000 0.783 91 R N -1.255 119.047 120.500 -0.329 0.000 2.083 91 R HA -0.199 4.143 4.340 0.003 0.000 0.237 91 R C 1.961 178.104 176.300 -0.263 0.000 1.137 91 R CA 1.686 57.601 56.100 -0.309 0.000 0.951 91 R CB -0.806 29.248 30.300 -0.411 0.000 0.851 91 R HN 0.140 nan 8.270 nan 0.000 0.434 92 Y N 0.639 120.808 120.300 -0.219 0.000 2.314 92 Y HA -0.004 4.548 4.550 0.003 0.000 0.293 92 Y C 2.093 177.675 175.900 -0.530 0.000 1.129 92 Y CA 0.805 58.666 58.100 -0.399 0.000 1.201 92 Y CB -0.323 38.008 38.460 -0.215 0.000 0.999 92 Y HN 0.043 nan 8.280 nan 0.000 0.541 93 K N 0.411 120.589 120.400 -0.369 0.000 2.026 93 K HA -0.190 4.131 4.320 0.003 0.000 0.208 93 K C 1.903 178.417 176.600 -0.143 0.000 1.048 93 K CA 1.865 57.805 56.287 -0.578 0.000 0.929 93 K CB -0.199 31.832 32.500 -0.781 0.000 0.713 93 K HN 0.418 nan 8.250 nan 0.000 0.439 94 E N 0.522 120.648 120.200 -0.124 0.000 2.077 94 E HA -0.172 4.180 4.350 0.003 0.000 0.193 94 E C 2.066 178.658 176.600 -0.013 0.000 0.989 94 E CA 0.979 57.366 56.400 -0.022 0.000 0.800 94 E CB -0.125 29.550 29.700 -0.041 0.000 0.746 94 E HN 0.319 nan 8.360 nan 0.000 0.452 95 A N 1.290 124.041 122.820 -0.114 0.000 1.908 95 A HA -0.167 4.154 4.320 0.003 0.000 0.218 95 A C 2.192 179.701 177.584 -0.125 0.000 1.181 95 A CA 1.118 53.074 52.037 -0.135 0.000 0.627 95 A CB -0.609 18.226 19.000 -0.274 0.000 0.818 95 A HN 0.150 nan 8.150 nan 0.000 0.445 96 L N -0.667 120.439 121.223 -0.196 0.000 2.156 96 L HA -0.104 4.238 4.340 0.003 0.000 0.208 96 L C 2.514 179.559 176.870 0.292 0.000 1.095 96 L CA 0.616 55.513 54.840 0.094 0.000 0.770 96 L CB -0.322 41.873 42.059 0.225 0.000 0.914 96 L HN 0.396 nan 8.230 nan 0.000 0.439 97 L N -0.611 120.774 121.223 0.270 0.000 2.027 97 L HA -0.195 4.146 4.340 0.003 0.000 0.206 97 L C 2.620 179.613 176.870 0.204 0.000 1.074 97 L CA 1.388 56.364 54.840 0.228 0.000 0.745 97 L CB -0.448 41.743 42.059 0.221 0.000 0.898 97 L HN 0.253 nan 8.230 nan 0.000 0.433 98 R N -0.911 119.701 120.500 0.187 0.000 2.236 98 R HA -0.074 4.267 4.340 0.003 0.000 0.208 98 R C 0.325 176.812 176.300 0.312 0.000 1.036 98 R CA 0.037 56.253 56.100 0.192 0.000 1.001 98 R CB -0.053 30.328 30.300 0.135 0.000 0.896 98 R HN 0.093 nan 8.270 nan 0.000 0.464 99 F N 2.047 122.072 119.950 0.125 0.000 3.039 99 F HA -0.320 4.210 4.527 0.004 0.000 0.287 99 F C -0.355 175.558 175.800 0.187 0.000 0.956 99 F CA 1.057 59.159 58.000 0.171 0.000 0.971 99 F CB -1.074 38.023 39.000 0.162 0.000 0.943 99 F HN 0.247 nan 8.300 nan 0.000 0.766 100 Q N -0.040 119.827 119.800 0.112 0.000 2.472 100 Q HA 0.574 4.916 4.340 0.003 0.000 0.281 100 Q C 0.220 176.297 176.000 0.128 0.000 0.997 100 Q CA -0.869 54.998 55.803 0.106 0.000 0.828 100 Q CB 1.707 30.529 28.738 0.139 0.000 1.443 100 Q HN 1.154 nan 8.270 nan 0.000 0.390 101 G N 1.452 110.324 108.800 0.121 0.000 2.325 101 G HA2 -0.193 3.769 3.960 0.003 0.000 0.274 101 G HA3 -0.193 3.769 3.960 0.003 0.000 0.274 101 G C -1.087 173.968 174.900 0.258 0.000 0.921 101 G CA 0.664 45.851 45.100 0.144 0.000 1.340 101 G HN 0.683 nan 8.290 nan 0.000 0.447 102 F N 2.435 122.400 119.950 0.025 0.000 2.630 102 F HA 0.562 5.091 4.527 0.003 0.000 0.325 102 F C -0.735 175.093 175.800 0.047 0.000 1.184 102 F CA -2.032 55.999 58.000 0.053 0.000 1.011 102 F CB 1.274 40.281 39.000 0.011 0.000 1.268 102 F HN 0.356 nan 8.300 nan 0.000 0.480 103 H N 6.919 125.768 119.070 -0.369 0.000 2.791 103 H HA 0.457 5.015 4.556 0.003 0.000 0.272 103 H C -2.582 172.346 175.328 -0.666 0.000 1.188 103 H CA -2.578 53.142 56.048 -0.547 0.000 1.436 103 H CB 1.294 30.929 29.762 -0.211 0.000 1.467 103 H HN 0.274 nan 8.280 nan 0.000 0.500 104 P HA -0.024 nan 4.420 nan 0.000 0.260 104 P C -2.591 174.487 177.300 -0.371 0.000 1.185 104 P CA -0.856 61.871 63.100 -0.621 0.000 0.763 104 P CB 0.104 31.533 31.700 -0.451 0.000 0.776 105 P HA -0.063 nan 4.420 nan 0.000 0.258 105 P C 1.037 178.181 177.300 -0.259 0.000 1.187 105 P CA 1.226 64.154 63.100 -0.287 0.000 0.767 105 P CB -0.002 31.603 31.700 -0.159 0.000 0.770 106 G N 2.235 110.877 108.800 -0.263 0.000 2.195 106 G HA2 -0.162 3.800 3.960 0.003 0.000 0.246 106 G HA3 -0.162 3.800 3.960 0.003 0.000 0.246 106 G C 0.447 175.140 174.900 -0.346 0.000 0.984 106 G CA -0.051 44.910 45.100 -0.231 0.000 0.633 106 G HN 0.870 nan 8.290 nan 0.000 0.525 107 G N -0.698 107.871 108.800 -0.385 0.000 3.008 107 G HA2 0.627 4.589 3.960 0.003 0.000 0.181 107 G HA3 0.627 4.589 3.960 0.003 0.000 0.181 107 G C -0.456 174.246 174.900 -0.330 0.000 1.309 107 G CA -0.285 44.438 45.100 -0.628 0.000 1.009 107 G HN 0.354 nan 8.290 nan 0.000 0.584 108 E N 0.306 120.226 120.200 -0.467 0.000 2.301 108 E HA 0.370 4.721 4.350 0.003 0.000 0.275 108 E C 0.258 176.470 176.600 -0.646 0.000 1.030 108 E CA -0.237 55.912 56.400 -0.419 0.000 0.852 108 E CB 1.308 30.805 29.700 -0.339 0.000 1.060 108 E HN 0.490 nan 8.360 nan 0.000 0.401 109 S N 2.314 117.455 115.700 -0.932 0.000 2.579 109 S HA -0.007 4.465 4.470 0.003 0.000 0.275 109 S C 0.955 175.302 174.600 -0.422 0.000 1.345 109 S CA -0.634 57.004 58.200 -0.936 0.000 1.031 109 S CB 0.854 63.548 63.200 -0.843 0.000 0.892 109 S HN 0.536 nan 8.310 nan 0.000 0.529 110 L N 2.697 123.722 121.223 -0.331 0.000 2.131 110 L HA -0.077 4.264 4.340 0.003 0.000 0.210 110 L C 2.662 179.529 176.870 -0.004 0.000 1.092 110 L CA 2.364 57.120 54.840 -0.140 0.000 0.759 110 L CB -1.241 40.740 42.059 -0.130 0.000 0.903 110 L HN 1.013 nan 8.230 nan 0.000 0.435 111 S N -0.993 114.677 115.700 -0.049 0.000 2.368 111 S HA -0.107 4.364 4.470 0.003 0.000 0.224 111 S C 2.126 176.727 174.600 0.002 0.000 1.029 111 S CA 0.780 58.982 58.200 0.003 0.000 0.988 111 S CB -0.932 62.265 63.200 -0.005 0.000 0.838 111 S HN 0.444 nan 8.310 nan 0.000 0.462 112 A N 1.191 123.985 122.820 -0.043 0.000 1.930 112 A HA 0.123 4.445 4.320 0.003 0.000 0.217 112 A C 1.935 179.529 177.584 0.018 0.000 1.175 112 A CA 1.289 53.313 52.037 -0.022 0.000 0.627 112 A CB -1.020 17.944 19.000 -0.061 0.000 0.815 112 A HN 0.575 nan 8.150 nan 0.000 0.443 113 F N 0.918 120.791 119.950 -0.128 0.000 2.051 113 F HA -0.206 4.322 4.527 0.003 0.000 0.296 113 F C 2.381 178.123 175.800 -0.098 0.000 1.122 113 F CA 2.302 60.234 58.000 -0.113 0.000 1.201 113 F CB -0.663 38.233 39.000 -0.172 0.000 0.978 113 F HN 0.307 nan 8.300 nan 0.000 0.472 114 Q N -0.161 119.455 119.800 -0.307 0.000 2.226 114 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 114 Q C 2.233 178.089 176.000 -0.241 0.000 0.975 114 Q CA 1.572 57.105 55.803 -0.451 0.000 0.866 114 Q CB -0.352 28.377 28.738 -0.015 0.000 0.915 114 Q HN 0.641 nan 8.270 nan 0.000 0.440 115 E N 1.208 121.375 120.200 -0.055 0.000 2.072 115 E HA -0.211 4.141 4.350 0.003 0.000 0.191 115 E C 2.043 178.632 176.600 -0.018 0.000 0.985 115 E CA 1.072 57.497 56.400 0.041 0.000 0.801 115 E CB 0.122 29.849 29.700 0.045 0.000 0.750 115 E HN 0.342 nan 8.360 nan 0.000 0.452 116 R N -0.113 120.334 120.500 -0.089 0.000 2.115 116 R HA -0.047 4.295 4.340 0.003 0.000 0.226 116 R C 2.172 178.391 176.300 -0.135 0.000 1.100 116 R CA 1.163 57.222 56.100 -0.068 0.000 0.980 116 R CB -0.533 29.745 30.300 -0.036 0.000 0.875 116 R HN 0.003 nan 8.270 nan 0.000 0.445 117 V N 1.155 120.854 119.914 -0.358 0.000 2.244 117 V HA -0.200 3.922 4.120 0.003 0.000 0.244 117 V C 2.151 178.053 176.094 -0.320 0.000 1.042 117 V CA 1.747 63.766 62.300 -0.468 0.000 1.006 117 V CB -0.609 30.683 31.823 -0.886 0.000 0.641 117 V HN 0.145 nan 8.190 nan 0.000 0.446 118 F N 0.323 120.193 119.950 -0.134 0.000 2.216 118 F HA -0.078 4.451 4.527 0.002 0.000 0.300 118 F C 2.533 178.300 175.800 -0.055 0.000 1.085 118 F CA 1.567 59.511 58.000 -0.093 0.000 1.326 118 F CB -0.719 38.295 39.000 0.023 0.000 1.027 118 F HN 0.011 nan 8.300 nan 0.000 0.497 119 R N -0.444 120.134 120.500 0.130 0.000 2.081 119 R HA -0.208 4.134 4.340 0.003 0.000 0.235 119 R C 2.332 178.637 176.300 0.008 0.000 1.131 119 R CA 1.452 57.594 56.100 0.071 0.000 0.960 119 R CB -0.705 29.629 30.300 0.057 0.000 0.856 119 R HN 0.267 nan 8.270 nan 0.000 0.436 120 F N 1.328 121.191 119.950 -0.144 0.000 2.102 120 F HA -0.169 4.359 4.527 0.003 0.000 0.298 120 F C 1.815 177.457 175.800 -0.263 0.000 1.105 120 F CA 1.489 59.354 58.000 -0.225 0.000 1.239 120 F CB -0.205 38.640 39.000 -0.257 0.000 0.991 120 F HN -0.017 nan 8.300 nan 0.000 0.474 121 L N -0.202 120.921 121.223 -0.166 0.000 2.079 121 L HA -0.214 4.127 4.340 0.003 0.000 0.210 121 L C 2.215 178.917 176.870 -0.280 0.000 1.081 121 L CA 1.513 56.156 54.840 -0.328 0.000 0.752 121 L CB -0.782 40.959 42.059 -0.529 0.000 0.896 121 L HN 0.083 nan 8.230 nan 0.000 0.433 122 E N 0.230 120.351 120.200 -0.131 0.000 2.338 122 E HA -0.109 4.243 4.350 0.003 0.000 0.197 122 E C 1.992 178.512 176.600 -0.133 0.000 1.007 122 E CA 0.866 57.244 56.400 -0.038 0.000 0.849 122 E CB -0.198 29.525 29.700 0.039 0.000 0.774 122 E HN 0.409 nan 8.360 nan 0.000 0.506 123 G N -0.550 108.078 108.800 -0.285 0.000 2.777 123 G HA2 0.025 3.986 3.960 0.003 0.000 0.211 123 G HA3 0.025 3.986 3.960 0.003 0.000 0.211 123 G C 0.349 175.025 174.900 -0.373 0.000 1.149 123 G CA -0.287 44.612 45.100 -0.335 0.000 0.785 123 G HN 0.110 nan 8.290 nan 0.000 0.536 124 L N 0.860 121.844 121.223 -0.398 0.000 2.410 124 L HA 0.230 4.572 4.340 0.003 0.000 0.273 124 L C 1.098 177.892 176.870 -0.127 0.000 1.152 124 L CA -0.076 54.581 54.840 -0.304 0.000 0.855 124 L CB 1.152 43.045 42.059 -0.278 0.000 1.129 124 L HN 0.093 nan 8.230 nan 0.000 0.463 125 K N 2.445 122.803 120.400 -0.071 0.000 2.373 125 K HA 0.425 4.747 4.320 0.003 0.000 0.200 125 K C 0.019 176.634 176.600 0.024 0.000 1.054 125 K CA 0.044 56.321 56.287 -0.017 0.000 1.065 125 K CB 1.315 33.805 32.500 -0.016 0.000 0.886 125 K HN 0.630 nan 8.250 nan 0.000 0.546 126 A N 2.034 124.882 122.820 0.048 0.000 2.606 126 A HA 0.544 4.866 4.320 0.003 0.000 0.293 126 A C -2.926 174.724 177.584 0.110 0.000 1.082 126 A CA -1.464 50.619 52.037 0.077 0.000 0.685 126 A CB 0.971 20.020 19.000 0.082 0.000 1.284 126 A HN -0.187 nan 8.150 nan 0.000 0.408 127 P HA 0.348 nan 4.420 nan 0.000 0.264 127 P C -0.240 177.171 177.300 0.185 0.000 1.179 127 P CA 0.879 64.072 63.100 0.156 0.000 0.763 127 P CB 0.600 32.400 31.700 0.166 0.000 0.806 128 A N 2.130 125.083 122.820 0.221 0.000 2.610 128 A HA 0.606 4.927 4.320 0.003 0.000 0.291 128 A C -1.420 176.288 177.584 0.206 0.000 1.086 128 A CA -0.534 51.640 52.037 0.228 0.000 0.677 128 A CB 1.172 20.415 19.000 0.405 0.000 1.278 128 A HN 0.250 nan 8.150 nan 0.000 0.414 129 V N 1.325 121.282 119.914 0.072 0.000 2.398 129 V HA 0.464 4.586 4.120 0.003 0.000 0.286 129 V C -0.574 175.455 176.094 -0.108 0.000 1.026 129 V CA -0.230 62.007 62.300 -0.106 0.000 0.868 129 V CB 1.098 32.644 31.823 -0.461 0.000 0.982 129 V HN 0.635 nan 8.190 nan 0.000 0.443 130 L N 5.393 126.539 121.223 -0.129 0.000 2.294 130 L HA 0.538 4.879 4.340 0.003 0.000 0.283 130 L C -0.885 175.834 176.870 -0.251 0.000 1.015 130 L CA -0.259 54.562 54.840 -0.032 0.000 0.831 130 L CB 1.092 43.181 42.059 0.050 0.000 1.217 130 L HN 0.470 nan 8.230 nan 0.000 0.420 131 F N 2.234 122.163 119.950 -0.035 0.000 2.404 131 F HA 0.388 4.917 4.527 0.003 0.000 0.359 131 F C 0.850 176.606 175.800 -0.073 0.000 1.134 131 F CA 0.217 58.177 58.000 -0.066 0.000 1.160 131 F CB 1.299 40.248 39.000 -0.084 0.000 1.186 131 F HN 0.473 nan 8.300 nan 0.000 0.526 132 T N 1.950 116.506 114.554 0.003 0.000 2.565 132 T HA 0.430 4.782 4.350 0.003 0.000 0.253 132 T C -0.879 173.669 174.700 -0.252 0.000 0.868 132 T CA -0.449 61.609 62.100 -0.069 0.000 1.213 132 T CB 0.711 69.603 68.868 0.039 0.000 1.518 132 T HN 0.485 nan 8.240 nan 0.000 0.474 133 H N -1.316 117.839 119.070 0.143 0.000 2.797 133 H HA 0.406 4.964 4.556 0.003 0.000 0.362 133 H C 1.326 176.688 175.328 0.056 0.000 1.183 133 H CA -0.182 55.943 56.048 0.128 0.000 1.197 133 H CB 1.487 31.401 29.762 0.253 0.000 1.835 133 H HN 0.821 nan 8.280 nan 0.000 0.567 134 G N 0.197 109.082 108.800 0.141 0.000 2.469 134 G HA2 -0.284 3.677 3.960 0.003 0.000 0.219 134 G HA3 -0.284 3.677 3.960 0.003 0.000 0.219 134 G C 1.593 176.586 174.900 0.154 0.000 1.150 134 G CA 0.958 46.112 45.100 0.090 0.000 0.763 134 G HN 0.662 nan 8.290 nan 0.000 0.561 135 G N 0.068 109.031 108.800 0.271 0.000 2.422 135 G HA2 -0.078 3.884 3.960 0.003 0.000 0.218 135 G HA3 -0.078 3.884 3.960 0.003 0.000 0.218 135 G C 1.759 176.982 174.900 0.540 0.000 1.140 135 G CA 1.146 46.484 45.100 0.396 0.000 0.775 135 G HN 0.347 nan 8.290 nan 0.000 0.545 136 V N 0.530 120.721 119.914 0.462 0.000 2.270 136 V HA -0.156 3.966 4.120 0.003 0.000 0.245 136 V C 3.009 179.142 176.094 0.065 0.000 1.043 136 V CA 1.456 63.894 62.300 0.229 0.000 1.014 136 V CB -0.448 31.466 31.823 0.150 0.000 0.645 136 V HN 0.239 nan 8.190 nan 0.000 0.447 137 V N 0.141 120.089 119.914 0.057 0.000 2.332 137 V HA -0.302 3.820 4.120 0.003 0.000 0.248 137 V C 2.568 178.650 176.094 -0.020 0.000 1.055 137 V CA 2.526 64.825 62.300 -0.002 0.000 1.038 137 V CB -0.822 30.991 31.823 -0.017 0.000 0.651 137 V HN 0.502 nan 8.190 nan 0.000 0.450 138 R N 0.105 120.568 120.500 -0.061 0.000 2.081 138 R HA -0.159 4.183 4.340 0.003 0.000 0.235 138 R C 2.321 178.493 176.300 -0.213 0.000 1.131 138 R CA 1.617 57.573 56.100 -0.240 0.000 0.960 138 R CB -0.460 29.524 30.300 -0.526 0.000 0.856 138 R HN 0.488 nan 8.270 nan 0.000 0.436 139 A N 0.277 123.099 122.820 0.003 0.000 1.883 139 A HA -0.137 4.185 4.320 0.003 0.000 0.217 139 A C 2.269 180.031 177.584 0.297 0.000 1.186 139 A CA 1.812 54.014 52.037 0.274 0.000 0.624 139 A CB -0.722 18.382 19.000 0.173 0.000 0.822 139 A HN 0.229 nan 8.150 nan 0.000 0.444 140 V N 0.118 120.130 119.914 0.162 0.000 2.295 140 V HA -0.270 3.852 4.120 0.003 0.000 0.246 140 V C 2.588 178.884 176.094 0.336 0.000 1.049 140 V CA 2.045 64.541 62.300 0.328 0.000 1.024 140 V CB -0.820 31.057 31.823 0.090 0.000 0.648 140 V HN 0.565 nan 8.190 nan 0.000 0.447 141 L N -0.764 120.554 121.223 0.159 0.000 2.083 141 L HA -0.157 4.184 4.340 0.003 0.000 0.209 141 L C 2.784 179.718 176.870 0.107 0.000 1.083 141 L CA 1.544 56.449 54.840 0.107 0.000 0.752 141 L CB -0.589 41.483 42.059 0.023 0.000 0.899 141 L HN 0.219 nan 8.230 nan 0.000 0.433 142 R N -0.124 120.440 120.500 0.106 0.000 2.120 142 R HA -0.121 4.220 4.340 0.003 0.000 0.234 142 R C 2.348 178.744 176.300 0.160 0.000 1.123 142 R CA 1.231 57.400 56.100 0.116 0.000 0.975 142 R CB -0.345 30.037 30.300 0.137 0.000 0.866 142 R HN 0.350 nan 8.270 nan 0.000 0.446 143 A N 0.727 123.694 122.820 0.244 0.000 2.015 143 A HA -0.066 4.256 4.320 0.003 0.000 0.219 143 A C 1.900 179.514 177.584 0.050 0.000 1.163 143 A CA 0.950 53.085 52.037 0.164 0.000 0.646 143 A CB -0.212 18.932 19.000 0.241 0.000 0.806 143 A HN 0.198 nan 8.150 nan 0.000 0.448 144 L N -1.648 119.627 121.223 0.087 0.000 2.591 144 L HA 0.221 4.563 4.340 0.003 0.000 0.228 144 L C 1.605 178.476 176.870 0.002 0.000 1.133 144 L CA 0.570 55.416 54.840 0.011 0.000 0.880 144 L CB -0.038 42.051 42.059 0.051 0.000 1.033 144 L HN 0.567 nan 8.230 nan 0.000 0.450 145 G N -0.098 108.716 108.800 0.025 0.000 2.179 145 G HA2 -0.184 3.778 3.960 0.003 0.000 0.220 145 G HA3 -0.184 3.778 3.960 0.003 0.000 0.220 145 G C 0.035 174.945 174.900 0.017 0.000 0.990 145 G CA -0.396 44.713 45.100 0.016 0.000 0.646 145 G HN 0.402 nan 8.290 nan 0.000 0.517 146 E N -0.223 119.991 120.200 0.022 0.000 2.222 146 E HA 0.399 4.751 4.350 0.003 0.000 0.267 146 E C 0.469 177.070 176.600 0.002 0.000 0.963 146 E CA -0.634 55.771 56.400 0.009 0.000 0.837 146 E CB 1.459 31.161 29.700 0.003 0.000 1.183 146 E HN -0.011 nan 8.360 nan 0.000 0.403 147 D N 0.992 121.385 120.400 -0.011 0.000 2.218 147 D HA -0.076 4.566 4.640 0.003 0.000 0.204 147 D C 1.076 177.331 176.300 -0.075 0.000 0.976 147 D CA 1.491 55.474 54.000 -0.028 0.000 0.853 147 D CB -0.147 40.639 40.800 -0.024 0.000 0.939 147 D HN 0.811 nan 8.370 nan 0.000 0.481 148 G N 0.025 108.786 108.800 -0.065 0.000 2.176 148 G HA2 -0.260 3.702 3.960 0.003 0.000 0.252 148 G HA3 -0.260 3.702 3.960 0.003 0.000 0.252 148 G C 0.143 174.978 174.900 -0.108 0.000 1.024 148 G CA 0.313 45.356 45.100 -0.094 0.000 0.755 148 G HN 0.399 nan 8.290 nan 0.000 0.507 149 L N 1.087 122.263 121.223 -0.079 0.000 2.328 149 L HA 0.483 4.825 4.340 0.003 0.000 0.280 149 L C 0.858 177.696 176.870 -0.053 0.000 1.111 149 L CA -0.740 54.057 54.840 -0.072 0.000 0.909 149 L CB 0.683 42.704 42.059 -0.063 0.000 1.277 149 L HN 0.237 nan 8.230 nan 0.000 0.433 150 V N 1.895 121.779 119.914 -0.050 0.000 2.815 150 V HA 0.750 4.872 4.120 0.003 0.000 0.314 150 V C -2.380 173.692 176.094 -0.035 0.000 1.064 150 V CA -1.903 60.375 62.300 -0.037 0.000 0.952 150 V CB 1.743 33.544 31.823 -0.036 0.000 1.020 150 V HN 0.390 nan 8.190 nan 0.000 0.439 151 P HA 0.509 nan 4.420 nan 0.000 0.281 151 P C -2.995 174.291 177.300 -0.023 0.000 1.264 151 P CA -2.300 60.789 63.100 -0.019 0.000 0.824 151 P CB 0.757 32.453 31.700 -0.007 0.000 1.092 152 P HA 0.049 nan 4.420 nan 0.000 0.265 152 P C 1.021 178.325 177.300 0.006 0.000 1.187 152 P CA 1.469 64.553 63.100 -0.027 0.000 0.766 152 P CB -0.204 31.509 31.700 0.022 0.000 0.820 153 G N 1.460 110.267 108.800 0.011 0.000 2.184 153 G HA2 -0.236 3.726 3.960 0.003 0.000 0.264 153 G HA3 -0.236 3.726 3.960 0.003 0.000 0.264 153 G C 0.334 175.260 174.900 0.042 0.000 0.975 153 G CA 0.358 45.487 45.100 0.049 0.000 0.642 153 G HN 0.777 nan 8.290 nan 0.000 0.536 154 S N -0.510 115.201 115.700 0.018 0.000 2.672 154 S HA 0.890 5.362 4.470 0.003 0.000 0.276 154 S C 0.088 174.705 174.600 0.028 0.000 1.207 154 S CA 0.374 58.590 58.200 0.026 0.000 1.002 154 S CB 2.437 65.644 63.200 0.010 0.000 0.998 154 S HN 1.938 nan 8.310 nan 0.000 0.542 155 A N 0.563 123.422 122.820 0.065 0.000 2.414 155 A HA 0.793 5.115 4.320 0.003 0.000 0.306 155 A C -1.010 176.629 177.584 0.091 0.000 1.054 155 A CA -0.835 51.265 52.037 0.104 0.000 0.724 155 A CB 1.764 20.894 19.000 0.217 0.000 1.267 155 A HN 1.412 nan 8.150 nan 0.000 0.418 156 V N 1.440 121.361 119.914 0.012 0.000 2.638 156 V HA 0.798 4.919 4.120 0.003 0.000 0.306 156 V C -0.216 175.673 176.094 -0.341 0.000 1.052 156 V CA 0.021 62.244 62.300 -0.128 0.000 0.885 156 V CB 1.654 33.423 31.823 -0.091 0.000 0.999 156 V HN 1.771 nan 8.190 nan 0.000 0.424 157 A N 6.278 128.694 122.820 -0.673 0.000 2.288 157 A HA 0.846 5.168 4.320 0.003 0.000 0.320 157 A C -0.515 176.783 177.584 -0.477 0.000 1.217 157 A CA -0.164 51.278 52.037 -0.993 0.000 0.840 157 A CB 1.329 19.191 19.000 -1.898 0.000 1.179 157 A HN 1.852 nan 8.150 nan 0.000 0.504 158 V N -0.030 119.704 119.914 -0.300 0.000 2.769 158 V HA 0.624 4.746 4.120 0.003 0.000 0.312 158 V C -0.534 175.542 176.094 -0.030 0.000 1.061 158 V CA -0.819 61.420 62.300 -0.102 0.000 0.931 158 V CB 1.988 33.831 31.823 0.034 0.000 1.010 158 V HN 0.725 nan 8.190 nan 0.000 0.433 159 D N 4.642 125.039 120.400 -0.005 0.000 2.558 159 D HA 0.090 4.732 4.640 0.003 0.000 0.221 159 D C -0.047 176.302 176.300 0.082 0.000 1.143 159 D CA -0.465 53.552 54.000 0.029 0.000 1.010 159 D CB 0.047 40.839 40.800 -0.014 0.000 1.068 159 D HN 0.743 nan 8.370 nan 0.000 0.511 160 W N 4.745 126.018 121.300 -0.044 0.000 2.223 160 W HA 0.145 4.806 4.660 0.002 0.000 0.334 160 W C -2.257 174.244 176.519 -0.030 0.000 1.334 160 W CA -1.424 55.904 57.345 -0.028 0.000 1.246 160 W CB 1.110 30.565 29.460 -0.008 0.000 1.184 160 W HN 0.309 nan 8.180 nan 0.000 0.563 161 P HA 0.311 nan 4.420 nan 0.000 0.201 161 P C -0.118 176.803 177.300 -0.633 0.000 1.874 161 P CA -0.044 62.228 63.100 -1.380 0.000 1.041 161 P CB 0.535 31.027 31.700 -2.013 0.000 1.827 162 R N 0.947 121.270 120.500 -0.295 0.000 2.196 162 R HA 0.314 4.655 4.340 0.003 0.000 0.186 162 R C 0.751 176.983 176.300 -0.113 0.000 1.163 162 R CA 0.393 56.377 56.100 -0.193 0.000 1.146 162 R CB 0.425 30.645 30.300 -0.134 0.000 1.113 162 R HN 0.255 nan 8.270 nan 0.000 0.513 163 R N -0.731 119.732 120.500 -0.062 0.000 2.747 163 R HA 0.411 4.753 4.340 0.003 0.000 0.272 163 R C -1.182 175.101 176.300 -0.028 0.000 1.032 163 R CA -0.894 55.183 56.100 -0.039 0.000 0.896 163 R CB 1.049 31.321 30.300 -0.045 0.000 1.253 163 R HN -0.191 nan 8.270 nan 0.000 0.461 164 V N 2.096 121.989 119.914 -0.035 0.000 2.614 164 V HA 0.123 4.245 4.120 0.003 0.000 0.291 164 V C 0.950 176.994 176.094 -0.083 0.000 1.049 164 V CA -0.093 62.169 62.300 -0.063 0.000 1.038 164 V CB 1.089 32.879 31.823 -0.054 0.000 0.980 164 V HN 0.625 nan 8.190 nan 0.000 0.481 165 L N 4.340 125.481 121.223 -0.137 0.000 2.445 165 L HA 0.324 4.665 4.340 0.003 0.000 0.207 165 L C -0.064 176.724 176.870 -0.135 0.000 1.053 165 L CA 0.614 55.375 54.840 -0.132 0.000 0.841 165 L CB 0.555 42.513 42.059 -0.168 0.000 1.074 165 L HN 0.425 nan 8.230 nan 0.000 0.479 166 V N 0.105 119.888 119.914 -0.219 0.000 2.888 166 V HA 0.401 4.523 4.120 0.003 0.000 0.309 166 V C -0.893 175.114 176.094 -0.145 0.000 1.114 166 V CA -0.667 61.535 62.300 -0.164 0.000 0.940 166 V CB 2.456 34.165 31.823 -0.190 0.000 1.021 166 V HN 0.148 nan 8.190 nan 0.000 0.426 167 R N 3.988 124.463 120.500 -0.043 0.000 2.409 167 R HA 0.662 5.004 4.340 0.003 0.000 0.313 167 R C -1.431 174.897 176.300 0.046 0.000 0.953 167 R CA -0.594 55.500 56.100 -0.011 0.000 0.849 167 R CB 1.875 32.166 30.300 -0.014 0.000 1.171 167 R HN 0.525 nan 8.270 nan 0.000 0.458 168 L N 2.154 123.429 121.223 0.086 0.000 2.296 168 L HA 0.372 4.714 4.340 0.003 0.000 0.286 168 L C 0.733 177.647 176.870 0.074 0.000 1.023 168 L CA -0.344 54.564 54.840 0.113 0.000 0.812 168 L CB 1.769 43.945 42.059 0.196 0.000 1.223 168 L HN 0.961 nan 8.230 nan 0.000 0.421 169 A N 3.350 126.206 122.820 0.059 0.000 2.799 169 A HA -0.276 4.046 4.320 0.003 0.000 0.287 169 A C 1.216 178.818 177.584 0.030 0.000 1.484 169 A CA 1.433 53.496 52.037 0.043 0.000 0.813 169 A CB -1.225 17.804 19.000 0.048 0.000 1.009 169 A HN 0.809 nan 8.150 nan 0.000 0.545 170 M N 0.414 120.029 119.600 0.025 0.000 2.193 170 M HA 0.085 4.567 4.480 0.003 0.000 0.265 170 M C 0.425 176.728 176.300 0.006 0.000 1.071 170 M CA 1.064 56.371 55.300 0.011 0.000 1.140 170 M CB -0.348 32.256 32.600 0.006 0.000 1.369 170 M HN 0.468 nan 8.290 nan 0.000 0.423 171 D N 0.880 121.286 120.400 0.010 0.000 2.443 171 D HA 0.226 4.868 4.640 0.003 0.000 0.234 171 D C 0.658 176.962 176.300 0.007 0.000 1.172 171 D CA 0.813 54.817 54.000 0.007 0.000 0.878 171 D CB 0.173 40.979 40.800 0.010 0.000 1.204 171 D HN 0.362 nan 8.370 nan 0.000 0.453 172 G N 0.011 108.813 108.800 0.003 0.000 2.494 172 G HA2 0.164 4.126 3.960 0.003 0.000 0.270 172 G HA3 0.164 4.126 3.960 0.003 0.000 0.270 172 G C -0.185 174.719 174.900 0.007 0.000 1.423 172 G CA -0.484 44.617 45.100 0.003 0.000 1.055 172 G HN 0.508 nan 8.290 nan 0.000 0.536 173 E N -0.001 120.203 120.200 0.007 0.000 2.384 173 E HA 0.108 4.459 4.350 0.003 0.000 0.266 173 E C 0.534 177.139 176.600 0.008 0.000 1.012 173 E CA -0.172 56.234 56.400 0.010 0.000 0.901 173 E CB 0.452 30.158 29.700 0.011 0.000 0.967 173 E HN 0.469 nan 8.360 nan 0.000 0.435 174 E N 2.786 122.992 120.200 0.009 0.000 2.415 174 E HA 0.161 4.512 4.350 0.003 0.000 0.262 174 E C -1.341 175.263 176.600 0.007 0.000 1.038 174 E CA -0.305 56.099 56.400 0.008 0.000 0.921 174 E CB 0.795 30.500 29.700 0.009 0.000 0.950 174 E HN 0.450 nan 8.360 nan 0.000 0.438 175 A N 3.668 126.491 122.820 0.006 0.000 2.330 175 A HA 0.510 4.832 4.320 0.003 0.000 0.327 175 A C -0.673 176.915 177.584 0.006 0.000 1.155 175 A CA -0.640 51.401 52.037 0.005 0.000 0.803 175 A CB 1.853 20.855 19.000 0.004 0.000 1.208 175 A HN 0.634 nan 8.150 nan 0.000 0.477 176 T N 1.003 115.561 114.554 0.006 0.000 2.841 176 T HA 0.755 5.107 4.350 0.003 0.000 0.283 176 T C 0.261 174.965 174.700 0.006 0.000 1.000 176 T CA 0.068 62.172 62.100 0.006 0.000 0.977 176 T CB 1.806 70.678 68.868 0.007 0.000 0.979 176 T HN 1.233 nan 8.240 nan 0.000 0.446 177 G N 0.000 108.803 108.800 0.005 0.000 5.446 177 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 177 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 177 G CA 0.000 45.103 45.100 0.005 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925