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 2wdl_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.271 176.300 -0.048 0.000 0.893 2 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 3 H N 1.754 120.825 119.070 0.002 0.000 2.775 3 H HA 0.069 4.625 4.556 -0.000 0.000 0.312 3 H C 0.624 175.953 175.328 0.002 0.000 1.033 3 H CA 1.030 57.079 56.048 0.002 0.000 1.267 3 H CB 0.218 29.982 29.762 0.002 0.000 1.555 3 H HN 0.406 nan 8.280 nan 0.000 0.725 4 L N 2.762 124.082 121.223 0.163 0.000 7.243 4 L HA -0.176 4.164 4.340 -0.000 0.000 0.270 4 L C 0.471 177.371 176.870 0.050 0.000 1.749 4 L CA 0.587 55.475 54.840 0.079 0.000 0.645 4 L CB -0.300 41.790 42.059 0.050 0.000 1.408 4 L HN 0.208 nan 8.230 nan 0.000 0.296 5 K N -0.564 119.863 120.400 0.045 0.000 2.352 5 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 5 K C 1.929 178.543 176.600 0.023 0.000 1.038 5 K CA 0.788 57.090 56.287 0.025 0.000 1.023 5 K CB 0.280 32.790 32.500 0.015 0.000 0.840 5 K HN 0.669 nan 8.250 nan 0.000 0.519 6 S N -0.823 114.896 115.700 0.031 0.000 2.359 6 S HA 0.307 4.777 4.470 -0.000 0.000 0.186 6 S C 0.857 175.470 174.600 0.022 0.000 1.163 6 S CA 0.286 58.502 58.200 0.028 0.000 1.479 6 S CB -0.828 62.394 63.200 0.038 0.000 0.880 6 S HN 0.264 nan 8.310 nan 0.000 0.395 7 G N -0.128 108.686 108.800 0.023 0.000 2.634 7 G HA2 0.406 4.366 3.960 -0.000 0.000 0.568 7 G HA3 0.406 4.366 3.960 -0.000 0.000 0.568 7 G C -1.343 173.567 174.900 0.016 0.000 1.495 7 G CA -0.847 44.263 45.100 0.017 0.000 0.903 7 G HN 0.698 nan 8.290 nan 0.000 0.646 8 R N 0.011 120.520 120.500 0.014 0.000 1.693 8 R HA -0.045 4.295 4.340 -0.000 0.000 0.393 8 R C 0.570 176.883 176.300 0.023 0.000 1.028 8 R CA 0.256 56.367 56.100 0.019 0.000 0.508 8 R CB -1.551 28.764 30.300 0.024 0.000 2.048 8 R HN 1.434 nan 8.270 nan 0.000 0.476 9 K N 2.526 122.938 120.400 0.019 0.000 2.380 9 K HA 0.507 4.827 4.320 -0.000 0.000 0.267 9 K C -0.260 176.360 176.600 0.033 0.000 0.990 9 K CA -0.033 56.264 56.287 0.016 0.000 0.946 9 K CB 0.970 33.475 32.500 0.010 0.000 0.937 9 K HN 0.418 nan 8.250 nan 0.000 0.491 10 L N 1.715 122.941 121.223 0.005 0.000 2.949 10 L HA 0.212 4.552 4.340 -0.000 0.000 0.258 10 L C -1.016 175.817 176.870 -0.061 0.000 0.941 10 L CA -0.808 54.022 54.840 -0.017 0.000 1.053 10 L CB 1.507 43.548 42.059 -0.029 0.000 1.550 10 L HN 0.807 nan 8.230 nan 0.000 0.493 11 N N 2.907 121.556 118.700 -0.086 0.000 2.502 11 N HA 0.680 5.420 4.740 -0.000 0.000 0.280 11 N C -0.240 175.168 175.510 -0.170 0.000 1.223 11 N CA -0.101 52.891 53.050 -0.096 0.000 0.966 11 N CB 1.756 40.198 38.487 -0.074 0.000 1.203 11 N HN 0.653 nan 8.380 nan 0.000 0.565 12 R N -1.557 118.861 120.500 -0.136 0.000 4.072 12 R HA -0.220 4.120 4.340 -0.000 0.000 0.387 12 R C -0.882 175.349 176.300 -0.115 0.000 0.241 12 R CA 0.411 56.400 56.100 -0.185 0.000 1.243 12 R CB -1.262 28.692 30.300 -0.576 0.000 1.145 12 R HN 0.936 nan 8.270 nan 0.000 0.489 13 H N -0.921 118.139 119.070 -0.016 0.000 2.615 13 H HA 0.560 5.116 4.556 -0.000 0.000 0.346 13 H C 1.118 176.415 175.328 -0.052 0.000 1.200 13 H CA -0.345 55.689 56.048 -0.022 0.000 1.264 13 H CB 1.167 30.937 29.762 0.014 0.000 1.699 13 H HN 0.698 nan 8.280 nan 0.000 0.567 14 S N 1.221 117.024 115.700 0.173 0.000 2.489 14 S HA -0.359 4.111 4.470 -0.000 0.000 0.261 14 S C 2.159 176.791 174.600 0.052 0.000 1.059 14 S CA 2.597 60.838 58.200 0.068 0.000 1.372 14 S CB -1.624 61.618 63.200 0.069 0.000 1.253 14 S HN 0.973 nan 8.310 nan 0.000 0.432 15 S N 1.796 117.601 115.700 0.174 0.000 2.407 15 S HA -0.326 4.144 4.470 -0.000 0.000 0.235 15 S C 1.917 176.547 174.600 0.051 0.000 1.036 15 S CA 1.887 60.157 58.200 0.117 0.000 1.013 15 S CB -1.265 62.033 63.200 0.163 0.000 0.820 15 S HN 0.847 nan 8.310 nan 0.000 0.476 16 H N 2.596 121.537 119.070 -0.216 0.000 2.307 16 H HA 0.107 4.663 4.556 -0.000 0.000 0.303 16 H C 2.382 177.485 175.328 -0.374 0.000 1.073 16 H CA 2.107 57.903 56.048 -0.419 0.000 1.338 16 H CB -0.619 28.559 29.762 -0.974 0.000 1.389 16 H HN 0.557 nan 8.280 nan 0.000 0.503 17 R N 0.680 120.851 120.500 -0.549 0.000 2.081 17 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 17 R C 2.374 178.206 176.300 -0.780 0.000 1.131 17 R CA 1.520 57.190 56.100 -0.716 0.000 0.960 17 R CB -0.535 29.403 30.300 -0.603 0.000 0.856 17 R HN 0.419 nan 8.270 nan 0.000 0.436 18 L N 0.860 121.784 121.223 -0.499 0.000 2.042 18 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 18 L C 2.233 178.936 176.870 -0.279 0.000 1.076 18 L CA 2.402 57.008 54.840 -0.391 0.000 0.749 18 L CB -1.391 40.582 42.059 -0.144 0.000 0.893 18 L HN 0.406 nan 8.230 nan 0.000 0.432 19 A N 0.326 123.044 122.820 -0.169 0.000 1.908 19 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 19 A C 2.275 179.803 177.584 -0.094 0.000 1.181 19 A CA 1.853 53.852 52.037 -0.064 0.000 0.627 19 A CB -0.899 18.107 19.000 0.010 0.000 0.818 19 A HN 0.552 nan 8.150 nan 0.000 0.445 20 L N -0.830 120.266 121.223 -0.211 0.000 1.990 20 L HA -0.230 4.109 4.340 -0.000 0.000 0.213 20 L C 2.371 179.202 176.870 -0.064 0.000 1.072 20 L CA 2.217 56.951 54.840 -0.176 0.000 0.755 20 L CB -0.997 40.858 42.059 -0.339 0.000 0.889 20 L HN 0.555 nan 8.230 nan 0.000 0.432 21 Y N -0.358 119.745 120.300 -0.330 0.000 2.151 21 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 21 Y C 2.713 178.439 175.900 -0.290 0.000 1.166 21 Y CA 1.104 58.873 58.100 -0.552 0.000 1.163 21 Y CB -0.283 37.406 38.460 -1.285 0.000 0.974 21 Y HN 0.257 nan 8.280 nan 0.000 0.511 22 R N 0.320 120.844 120.500 0.041 0.000 2.096 22 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 22 R C 1.490 177.908 176.300 0.198 0.000 1.127 22 R CA 1.629 57.898 56.100 0.282 0.000 0.968 22 R CB -0.479 29.949 30.300 0.213 0.000 0.861 22 R HN 0.514 nan 8.270 nan 0.000 0.440 23 N N 0.218 118.986 118.700 0.114 0.000 2.521 23 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 23 N C 1.396 176.971 175.510 0.109 0.000 1.146 23 N CA 0.215 53.324 53.050 0.099 0.000 0.893 23 N CB 0.261 38.788 38.487 0.067 0.000 0.975 23 N HN 0.317 nan 8.380 nan 0.000 0.451 24 Q N 0.175 120.052 119.800 0.128 0.000 2.304 24 Q HA 0.160 4.500 4.340 -0.000 0.000 0.204 24 Q C 2.102 178.195 176.000 0.155 0.000 0.936 24 Q CA 0.409 56.285 55.803 0.122 0.000 0.878 24 Q CB 0.121 28.920 28.738 0.102 0.000 0.983 24 Q HN 0.313 nan 8.270 nan 0.000 0.516 25 A N 2.045 125.003 122.820 0.230 0.000 1.877 25 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 25 A C 2.024 179.699 177.584 0.152 0.000 1.186 25 A CA 1.433 53.605 52.037 0.224 0.000 0.620 25 A CB -0.336 18.866 19.000 0.337 0.000 0.822 25 A HN 0.152 nan 8.150 nan 0.000 0.443 26 K N -0.178 120.314 120.400 0.153 0.000 2.059 26 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 26 K C 2.447 179.110 176.600 0.104 0.000 1.050 26 K CA 1.845 58.198 56.287 0.109 0.000 0.927 26 K CB -0.254 32.307 32.500 0.101 0.000 0.714 26 K HN 0.459 nan 8.250 nan 0.000 0.447 27 S N 1.198 116.980 115.700 0.138 0.000 2.345 27 S HA -0.070 4.400 4.470 -0.000 0.000 0.219 27 S C 1.705 176.433 174.600 0.213 0.000 1.031 27 S CA 0.630 58.955 58.200 0.208 0.000 0.984 27 S CB -0.279 63.041 63.200 0.201 0.000 0.874 27 S HN 0.260 nan 8.310 nan 0.000 0.451 28 L N 1.245 122.559 121.223 0.153 0.000 2.051 28 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 28 L C 1.877 178.818 176.870 0.118 0.000 1.076 28 L CA 1.913 56.830 54.840 0.128 0.000 0.758 28 L CB -0.918 41.202 42.059 0.101 0.000 0.890 28 L HN 0.274 nan 8.230 nan 0.000 0.433 29 L N -0.652 120.628 121.223 0.095 0.000 2.095 29 L HA -0.079 4.260 4.340 -0.000 0.000 0.204 29 L C 2.580 179.473 176.870 0.038 0.000 1.080 29 L CA 1.625 56.506 54.840 0.069 0.000 0.759 29 L CB -1.258 40.835 42.059 0.056 0.000 0.914 29 L HN 0.155 nan 8.230 nan 0.000 0.439 30 T N -1.059 113.496 114.554 0.001 0.000 2.607 30 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 30 T C 1.157 175.740 174.700 -0.196 0.000 1.049 30 T CA 1.331 63.349 62.100 -0.136 0.000 1.162 30 T CB -0.309 68.401 68.868 -0.265 0.000 0.863 30 T HN 0.295 nan 8.240 nan 0.000 0.424 31 H N -1.148 117.946 119.070 0.040 0.000 2.839 31 H HA 0.459 5.015 4.556 -0.000 0.000 0.211 31 H C 1.817 177.171 175.328 0.044 0.000 1.535 31 H CA 0.360 56.431 56.048 0.037 0.000 1.621 31 H CB -0.066 29.716 29.762 0.034 0.000 1.522 31 H HN 0.404 nan 8.280 nan 0.000 0.873 32 G N -0.592 108.329 108.800 0.202 0.000 2.831 32 G HA2 0.078 4.038 3.960 -0.000 0.000 0.200 32 G HA3 0.078 4.038 3.960 -0.000 0.000 0.200 32 G C 0.003 174.967 174.900 0.107 0.000 1.130 32 G CA -0.100 45.077 45.100 0.128 0.000 0.678 32 G HN 0.190 nan 8.290 nan 0.000 0.795 33 R N -0.050 120.503 120.500 0.089 0.000 2.664 33 R HA 0.759 5.099 4.340 -0.000 0.000 0.286 33 R C -0.849 175.471 176.300 0.033 0.000 0.967 33 R CA -0.390 55.743 56.100 0.055 0.000 0.933 33 R CB 1.946 32.269 30.300 0.038 0.000 1.146 33 R HN 0.055 nan 8.270 nan 0.000 0.468 34 I N 0.333 120.917 120.570 0.023 0.000 3.074 34 I HA 0.496 4.666 4.170 -0.000 0.000 0.310 34 I C -0.530 175.586 176.117 -0.002 0.000 1.153 34 I CA -0.720 60.581 61.300 0.001 0.000 0.993 34 I CB 2.513 40.529 38.000 0.026 0.000 1.237 34 I HN 0.581 nan 8.210 nan 0.000 0.443 35 T N 1.637 116.183 114.554 -0.012 0.000 2.965 35 T HA 0.637 4.987 4.350 -0.000 0.000 0.306 35 T C -0.030 174.667 174.700 -0.005 0.000 0.991 35 T CA -0.642 61.454 62.100 -0.007 0.000 1.001 35 T CB 1.631 70.492 68.868 -0.012 0.000 0.984 35 T HN 0.816 nan 8.240 nan 0.000 0.446 36 T N -1.122 113.432 114.554 0.001 0.000 2.604 36 T HA 0.756 5.106 4.350 -0.000 0.000 0.267 36 T C 0.364 175.065 174.700 0.001 0.000 0.923 36 T CA -0.701 61.400 62.100 0.002 0.000 1.077 36 T CB 0.824 69.696 68.868 0.007 0.000 1.392 36 T HN 0.600 nan 8.240 nan 0.000 0.531 37 T N -0.653 113.902 114.554 0.001 0.000 2.904 37 T HA 0.388 4.738 4.350 -0.000 0.000 0.290 37 T C 1.574 176.274 174.700 -0.001 0.000 1.018 37 T CA -0.327 61.773 62.100 -0.001 0.000 1.075 37 T CB 0.638 69.505 68.868 -0.002 0.000 0.986 37 T HN 0.453 nan 8.240 nan 0.000 0.523 38 V N 3.499 123.412 119.914 -0.002 0.000 2.222 38 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 38 V C -0.362 175.729 176.094 -0.004 0.000 1.060 38 V CA 2.390 64.688 62.300 -0.003 0.000 1.027 38 V CB -1.799 30.022 31.823 -0.002 0.000 0.644 38 V HN 0.797 nan 8.190 nan 0.000 0.448 39 P HA -0.181 nan 4.420 nan 0.000 0.213 39 P C 1.704 179.002 177.300 -0.004 0.000 1.170 39 P CA 1.566 64.663 63.100 -0.004 0.000 0.898 39 P CB -0.116 31.583 31.700 -0.002 0.000 0.787 40 K N -0.751 119.651 120.400 0.004 0.000 2.228 40 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 40 K C 1.794 178.392 176.600 -0.004 0.000 1.045 40 K CA 1.540 57.836 56.287 0.015 0.000 0.931 40 K CB -0.495 32.013 32.500 0.014 0.000 0.727 40 K HN 0.038 nan 8.250 nan 0.000 0.458 41 A N 0.963 123.778 122.820 -0.009 0.000 1.843 41 A HA -0.071 4.248 4.320 -0.000 0.000 0.213 41 A C 1.664 179.229 177.584 -0.032 0.000 1.239 41 A CA 1.149 53.177 52.037 -0.014 0.000 0.606 41 A CB -0.408 18.590 19.000 -0.004 0.000 0.903 41 A HN 0.189 nan 8.150 nan 0.000 0.455 42 K N -0.496 119.889 120.400 -0.025 0.000 2.259 42 K HA -0.284 4.036 4.320 -0.000 0.000 0.206 42 K C 1.902 178.466 176.600 -0.059 0.000 1.044 42 K CA 2.006 58.275 56.287 -0.031 0.000 0.931 42 K CB -0.092 32.396 32.500 -0.021 0.000 0.726 42 K HN 0.544 nan 8.250 nan 0.000 0.467 43 E N 0.700 120.842 120.200 -0.096 0.000 2.086 43 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 43 E C 1.755 178.181 176.600 -0.290 0.000 0.975 43 E CA 0.230 56.512 56.400 -0.196 0.000 0.813 43 E CB -0.085 29.475 29.700 -0.235 0.000 0.768 43 E HN 0.088 nan 8.360 nan 0.000 0.457 44 L N 1.924 123.000 121.223 -0.244 0.000 2.043 44 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 44 L C 2.054 178.907 176.870 -0.028 0.000 1.075 44 L CA 2.426 57.172 54.840 -0.157 0.000 0.752 44 L CB -0.924 41.104 42.059 -0.052 0.000 0.891 44 L HN 0.220 nan 8.230 nan 0.000 0.432 45 R N -0.098 120.385 120.500 -0.028 0.000 2.223 45 R HA -0.223 4.117 4.340 -0.000 0.000 0.229 45 R C 2.212 178.523 176.300 0.017 0.000 1.105 45 R CA 1.977 58.078 56.100 0.002 0.000 0.880 45 R CB -1.985 28.313 30.300 -0.003 0.000 0.853 45 R HN 0.312 nan 8.270 nan 0.000 0.429 46 G N 0.127 108.931 108.800 0.005 0.000 2.505 46 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 46 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 46 G C 1.317 176.246 174.900 0.048 0.000 1.145 46 G CA 0.889 46.001 45.100 0.020 0.000 0.761 46 G HN 0.439 nan 8.290 nan 0.000 0.571 47 F N 1.288 121.164 119.950 -0.122 0.000 2.161 47 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 47 F C 2.602 178.391 175.800 -0.018 0.000 1.089 47 F CA 1.567 59.510 58.000 -0.095 0.000 1.282 47 F CB -0.167 38.711 39.000 -0.203 0.000 1.010 47 F HN 0.034 nan 8.300 nan 0.000 0.485 48 V N 0.191 120.096 119.914 -0.017 0.000 2.302 48 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 48 V C 2.065 178.068 176.094 -0.151 0.000 1.036 48 V CA 1.834 64.070 62.300 -0.107 0.000 1.020 48 V CB -0.864 30.954 31.823 -0.009 0.000 0.657 48 V HN 0.160 nan 8.190 nan 0.000 0.453 49 D N -0.212 120.134 120.400 -0.089 0.000 2.205 49 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 49 D C 2.026 178.218 176.300 -0.181 0.000 1.002 49 D CA 2.287 56.207 54.000 -0.134 0.000 0.848 49 D CB -0.643 40.179 40.800 0.037 0.000 0.975 49 D HN 0.577 nan 8.370 nan 0.000 0.449 50 H N 0.111 119.071 119.070 -0.183 0.000 2.304 50 H HA -0.188 4.368 4.556 -0.000 0.000 0.287 50 H C 2.182 177.388 175.328 -0.204 0.000 1.112 50 H CA 1.848 57.787 56.048 -0.181 0.000 1.200 50 H CB -0.738 28.916 29.762 -0.180 0.000 1.349 50 H HN 0.122 nan 8.280 nan 0.000 0.477 51 L N -0.610 120.454 121.223 -0.265 0.000 2.042 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 51 L C 2.516 179.219 176.870 -0.278 0.000 1.076 51 L CA 1.031 55.706 54.840 -0.274 0.000 0.749 51 L CB -0.393 41.521 42.059 -0.242 0.000 0.893 51 L HN 0.351 nan 8.230 nan 0.000 0.432 52 I N -0.925 119.439 120.570 -0.344 0.000 2.226 52 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 52 I C 2.576 178.357 176.117 -0.560 0.000 1.100 52 I CA 1.607 62.628 61.300 -0.464 0.000 1.374 52 I CB -1.453 36.140 38.000 -0.679 0.000 1.057 52 I HN 0.408 nan 8.210 nan 0.000 0.413 53 H N 0.886 119.563 119.070 -0.656 0.000 2.457 53 H HA -0.071 4.485 4.556 -0.000 0.000 0.294 53 H C 2.223 177.328 175.328 -0.372 0.000 1.064 53 H CA 1.219 56.971 56.048 -0.492 0.000 1.330 53 H CB 0.170 29.724 29.762 -0.346 0.000 1.395 53 H HN 0.218 nan 8.280 nan 0.000 0.541 54 L N 0.001 121.072 121.223 -0.253 0.000 2.217 54 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 54 L C 2.699 179.334 176.870 -0.391 0.000 1.107 54 L CA 0.974 55.674 54.840 -0.232 0.000 0.783 54 L CB -0.209 41.711 42.059 -0.231 0.000 0.919 54 L HN 0.208 nan 8.230 nan 0.000 0.442 55 A N -0.982 121.465 122.820 -0.623 0.000 2.167 55 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 55 A C 2.207 179.288 177.584 -0.839 0.000 1.151 55 A CA 0.851 52.089 52.037 -1.330 0.000 0.735 55 A CB -0.203 18.213 19.000 -0.973 0.000 0.802 55 A HN 0.272 nan 8.150 nan 0.000 0.467 56 K N -0.112 119.985 120.400 -0.505 0.000 2.167 56 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 56 K C 0.780 177.223 176.600 -0.262 0.000 1.052 56 K CA 0.456 56.539 56.287 -0.340 0.000 0.956 56 K CB 0.053 32.337 32.500 -0.360 0.000 0.735 56 K HN 0.439 nan 8.250 nan 0.000 0.451 57 R N -1.065 119.288 120.500 -0.245 0.000 2.583 57 R HA 0.196 4.536 4.340 -0.000 0.000 0.268 57 R C 1.035 177.259 176.300 -0.127 0.000 1.101 57 R CA 0.092 56.122 56.100 -0.117 0.000 1.180 57 R CB 0.786 31.061 30.300 -0.041 0.000 1.128 57 R HN 0.167 nan 8.270 nan 0.000 0.568 58 G N 0.080 108.879 108.800 -0.002 0.000 2.801 58 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 58 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 58 G C -0.333 174.673 174.900 0.176 0.000 1.052 58 G CA -0.300 44.860 45.100 0.100 0.000 0.868 58 G HN 0.743 nan 8.290 nan 0.000 0.589 59 D N 0.997 121.470 120.400 0.123 0.000 2.667 59 D HA -0.136 4.504 4.640 -0.000 0.000 0.226 59 D C 1.599 177.992 176.300 0.156 0.000 1.137 59 D CA -0.226 53.848 54.000 0.125 0.000 0.855 59 D CB 1.016 41.888 40.800 0.119 0.000 1.194 59 D HN 0.093 nan 8.370 nan 0.000 0.492 60 L N 1.143 122.435 121.223 0.114 0.000 2.010 60 L HA -0.358 3.982 4.340 -0.000 0.000 0.219 60 L C 2.374 179.310 176.870 0.111 0.000 1.077 60 L CA 2.119 57.008 54.840 0.083 0.000 0.773 60 L CB -0.496 41.600 42.059 0.063 0.000 0.892 60 L HN 0.640 nan 8.230 nan 0.000 0.436 61 H N -0.466 118.625 119.070 0.035 0.000 2.325 61 H HA -0.276 4.279 4.556 -0.000 0.000 0.293 61 H C 2.017 177.375 175.328 0.051 0.000 1.106 61 H CA 2.224 58.292 56.048 0.034 0.000 1.247 61 H CB -0.218 29.563 29.762 0.032 0.000 1.359 61 H HN 0.499 nan 8.280 nan 0.000 0.488 62 A N 0.271 123.146 122.820 0.091 0.000 1.930 62 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 62 A C 2.490 180.160 177.584 0.144 0.000 1.175 62 A CA 1.547 53.632 52.037 0.079 0.000 0.627 62 A CB -0.624 18.472 19.000 0.160 0.000 0.815 62 A HN 0.484 nan 8.150 nan 0.000 0.443 63 R N -0.498 120.070 120.500 0.114 0.000 2.073 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 63 R C 2.425 178.611 176.300 -0.190 0.000 1.134 63 R CA 1.692 57.648 56.100 -0.242 0.000 0.952 63 R CB -0.198 29.914 30.300 -0.313 0.000 0.850 63 R HN 0.517 nan 8.270 nan 0.000 0.433 64 R N -0.200 120.232 120.500 -0.114 0.000 2.090 64 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 64 R C 2.190 178.423 176.300 -0.112 0.000 1.110 64 R CA 0.745 56.785 56.100 -0.100 0.000 0.973 64 R CB -0.288 29.978 30.300 -0.055 0.000 0.869 64 R HN 0.154 nan 8.270 nan 0.000 0.440 65 L N 0.478 121.600 121.223 -0.168 0.000 2.141 65 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 65 L C 1.914 178.733 176.870 -0.086 0.000 1.094 65 L CA 1.455 56.190 54.840 -0.175 0.000 0.763 65 L CB -0.018 41.862 42.059 -0.299 0.000 0.908 65 L HN -0.073 nan 8.230 nan 0.000 0.437 66 V N -1.483 118.396 119.914 -0.057 0.000 2.725 66 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 66 V C 2.109 178.176 176.094 -0.045 0.000 1.058 66 V CA 0.542 62.826 62.300 -0.026 0.000 1.080 66 V CB -0.083 31.797 31.823 0.094 0.000 0.713 66 V HN 0.282 nan 8.190 nan 0.000 0.465 67 L N 0.207 121.382 121.223 -0.080 0.000 2.450 67 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 67 L C 2.348 179.199 176.870 -0.032 0.000 1.149 67 L CA 1.565 56.360 54.840 -0.075 0.000 0.816 67 L CB -0.796 41.201 42.059 -0.102 0.000 0.932 67 L HN 0.244 nan 8.230 nan 0.000 0.449 68 R N -0.785 119.703 120.500 -0.020 0.000 2.056 68 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 68 R C 1.769 178.094 176.300 0.042 0.000 1.149 68 R CA 1.576 57.682 56.100 0.009 0.000 0.937 68 R CB -0.419 29.889 30.300 0.014 0.000 0.835 68 R HN 0.326 nan 8.270 nan 0.000 0.430 69 D N 0.891 121.323 120.400 0.054 0.000 2.075 69 D HA -0.046 4.594 4.640 -0.000 0.000 0.196 69 D C 0.731 177.094 176.300 0.105 0.000 0.985 69 D CA 0.949 55.021 54.000 0.120 0.000 0.834 69 D CB -0.340 40.519 40.800 0.097 0.000 0.987 69 D HN 0.016 nan 8.370 nan 0.000 0.452 70 L N 1.166 122.421 121.223 0.053 0.000 2.416 70 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 70 L C 1.295 178.181 176.870 0.027 0.000 1.161 70 L CA -0.040 54.829 54.840 0.049 0.000 0.845 70 L CB 0.804 42.876 42.059 0.022 0.000 1.119 70 L HN -0.094 nan 8.230 nan 0.000 0.464 71 Q N 0.652 120.470 119.800 0.030 0.000 2.352 71 Q HA 0.038 4.378 4.340 -0.000 0.000 0.212 71 Q C -0.090 175.909 176.000 -0.003 0.000 0.888 71 Q CA 0.143 55.955 55.803 0.014 0.000 0.934 71 Q CB 0.375 29.128 28.738 0.025 0.000 1.093 71 Q HN 0.593 nan 8.270 nan 0.000 0.523 72 D N -0.978 119.420 120.400 -0.003 0.000 2.304 72 D HA 0.049 4.689 4.640 -0.000 0.000 0.250 72 D C 0.853 177.131 176.300 -0.036 0.000 1.107 72 D CA -0.059 53.932 54.000 -0.015 0.000 0.885 72 D CB 1.668 42.464 40.800 -0.008 0.000 1.192 72 D HN -0.054 nan 8.370 nan 0.000 0.436 73 V N 4.247 124.136 119.914 -0.042 0.000 2.331 73 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 73 V C 2.287 178.345 176.094 -0.059 0.000 1.034 73 V CA 1.097 63.359 62.300 -0.064 0.000 1.027 73 V CB -0.641 31.149 31.823 -0.055 0.000 0.667 73 V HN 0.493 nan 8.190 nan 0.000 0.457 74 K N 0.374 120.750 120.400 -0.039 0.000 2.160 74 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 74 K C 1.978 178.563 176.600 -0.024 0.000 1.047 74 K CA 1.416 57.686 56.287 -0.030 0.000 0.930 74 K CB -0.571 31.916 32.500 -0.022 0.000 0.720 74 K HN 0.310 nan 8.250 nan 0.000 0.450 75 L N -0.146 121.063 121.223 -0.023 0.000 2.095 75 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 75 L C 1.940 178.809 176.870 -0.002 0.000 1.080 75 L CA 1.255 56.089 54.840 -0.010 0.000 0.759 75 L CB -0.644 41.411 42.059 -0.006 0.000 0.914 75 L HN 0.036 nan 8.230 nan 0.000 0.439 76 V N 0.524 120.414 119.914 -0.040 0.000 2.407 76 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 76 V C 2.823 178.877 176.094 -0.067 0.000 1.055 76 V CA 1.476 63.725 62.300 -0.085 0.000 1.049 76 V CB -0.433 31.250 31.823 -0.232 0.000 0.662 76 V HN 0.452 nan 8.190 nan 0.000 0.455 77 R N 0.074 120.535 120.500 -0.066 0.000 2.075 77 R HA -0.215 4.125 4.340 -0.000 0.000 0.230 77 R C 2.431 178.762 176.300 0.052 0.000 1.140 77 R CA 1.901 57.989 56.100 -0.019 0.000 0.928 77 R CB -0.618 29.667 30.300 -0.026 0.000 0.834 77 R HN 0.423 nan 8.270 nan 0.000 0.429 78 K N 1.196 121.616 120.400 0.033 0.000 2.189 78 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 78 K C 2.089 178.738 176.600 0.082 0.000 1.046 78 K CA 1.274 57.587 56.287 0.044 0.000 0.928 78 K CB -0.141 32.371 32.500 0.021 0.000 0.720 78 K HN 0.194 nan 8.250 nan 0.000 0.458 79 L N -0.110 121.187 121.223 0.123 0.000 1.993 79 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 79 L C 2.131 179.145 176.870 0.239 0.000 1.074 79 L CA 1.309 56.257 54.840 0.180 0.000 0.746 79 L CB -0.428 41.773 42.059 0.237 0.000 0.896 79 L HN 0.214 nan 8.230 nan 0.000 0.435 80 F N 0.991 120.931 119.950 -0.017 0.000 2.026 80 F HA -0.271 4.256 4.527 0.000 0.000 0.296 80 F C 1.009 176.804 175.800 -0.010 0.000 1.133 80 F CA 1.137 59.126 58.000 -0.019 0.000 1.188 80 F CB -0.234 38.752 39.000 -0.024 0.000 0.968 80 F HN 0.357 nan 8.300 nan 0.000 0.476 81 D N -0.256 120.263 120.400 0.198 0.000 2.973 81 D HA 0.159 4.799 4.640 -0.000 0.000 0.263 81 D C 0.200 176.534 176.300 0.057 0.000 1.266 81 D CA 0.100 54.157 54.000 0.094 0.000 0.975 81 D CB 0.557 41.406 40.800 0.081 0.000 1.032 81 D HN 0.531 nan 8.370 nan 0.000 0.510 82 E N -0.516 119.711 120.200 0.046 0.000 1.257 82 E HA -0.063 4.287 4.350 -0.000 0.000 0.203 82 E C 0.372 176.984 176.600 0.020 0.000 0.923 82 E CA 0.040 56.455 56.400 0.025 0.000 0.933 82 E CB 0.115 29.833 29.700 0.031 0.000 4.663 82 E HN 0.103 nan 8.360 nan 0.000 0.640 83 I N 0.727 121.328 120.570 0.051 0.000 3.523 83 I HA 0.257 4.427 4.170 -0.000 0.000 0.244 83 I C 2.513 178.704 176.117 0.123 0.000 1.110 83 I CA 1.193 62.548 61.300 0.092 0.000 1.517 83 I CB -1.354 36.733 38.000 0.145 0.000 1.505 83 I HN 0.130 nan 8.210 nan 0.000 0.460 84 A N 2.178 125.058 122.820 0.099 0.000 1.958 84 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 84 A C -0.110 177.502 177.584 0.046 0.000 1.178 84 A CA 2.159 54.237 52.037 0.067 0.000 0.642 84 A CB -2.100 16.794 19.000 -0.177 0.000 0.816 84 A HN 0.304 nan 8.150 nan 0.000 0.453 85 P HA -0.175 nan 4.420 nan 0.000 0.215 85 P C 0.945 178.198 177.300 -0.078 0.000 1.157 85 P CA 1.311 64.387 63.100 -0.040 0.000 0.868 85 P CB -0.204 31.473 31.700 -0.038 0.000 0.788 86 R N -1.987 118.408 120.500 -0.174 0.000 2.397 86 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 86 R C 0.688 176.662 176.300 -0.545 0.000 1.102 86 R CA 1.005 56.884 56.100 -0.368 0.000 1.040 86 R CB -0.764 29.233 30.300 -0.504 0.000 0.844 86 R HN 0.380 nan 8.270 nan 0.000 0.478 87 Y N -1.086 119.225 120.300 0.017 0.000 2.499 87 Y HA 0.217 4.767 4.550 -0.000 0.000 0.253 87 Y C 1.864 177.778 175.900 0.022 0.000 1.105 87 Y CA -1.003 57.127 58.100 0.049 0.000 1.240 87 Y CB 0.095 38.677 38.460 0.203 0.000 1.289 87 Y HN -0.153 nan 8.280 nan 0.000 0.534 88 R N 1.267 121.822 120.500 0.092 0.000 2.257 88 R HA -0.227 4.113 4.340 -0.000 0.000 0.265 88 R C -0.259 176.055 176.300 0.023 0.000 1.191 88 R CA 2.164 58.283 56.100 0.030 0.000 1.010 88 R CB -0.223 30.072 30.300 -0.010 0.000 0.883 88 R HN 0.333 nan 8.270 nan 0.000 0.473 89 D N -0.528 119.887 120.400 0.025 0.000 2.440 89 D HA 0.048 4.688 4.640 -0.000 0.000 0.216 89 D C -0.058 176.241 176.300 -0.001 0.000 1.150 89 D CA -0.075 53.929 54.000 0.007 0.000 0.832 89 D CB 0.278 41.074 40.800 -0.006 0.000 0.992 89 D HN 0.128 nan 8.370 nan 0.000 0.502 90 R N 1.627 122.130 120.500 0.004 0.000 2.265 90 R HA 0.188 4.528 4.340 -0.000 0.000 0.328 90 R C -0.296 175.909 176.300 -0.159 0.000 0.969 90 R CA -0.367 55.680 56.100 -0.088 0.000 0.832 90 R CB 0.863 31.095 30.300 -0.115 0.000 1.139 90 R HN -0.126 nan 8.270 nan 0.000 0.457 91 Q N 3.644 123.379 119.800 -0.109 0.000 2.553 91 Q HA 0.233 4.573 4.340 -0.000 0.000 0.221 91 Q C -0.355 175.586 176.000 -0.099 0.000 1.219 91 Q CA 0.514 56.293 55.803 -0.040 0.000 0.955 91 Q CB 0.574 29.314 28.738 0.004 0.000 1.399 91 Q HN 0.993 nan 8.270 nan 0.000 0.551 92 G N 1.330 110.016 108.800 -0.190 0.000 2.746 92 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.685 92 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.685 92 G C 0.226 174.843 174.900 -0.471 0.000 1.350 92 G CA -0.351 44.669 45.100 -0.134 0.000 0.837 92 G HN 1.202 nan 8.290 nan 0.000 0.564 93 G N -1.264 107.441 108.800 -0.159 0.000 2.392 93 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.290 93 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.290 93 G C 0.413 175.149 174.900 -0.274 0.000 1.032 93 G CA 1.185 46.203 45.100 -0.136 0.000 1.269 93 G HN 1.794 nan 8.290 nan 0.000 0.511 94 Y N -0.441 119.760 120.300 -0.165 0.000 2.462 94 Y HA 0.387 4.937 4.550 0.000 0.000 0.261 94 Y C 1.876 177.635 175.900 -0.234 0.000 1.146 94 Y CA 0.469 58.357 58.100 -0.353 0.000 1.283 94 Y CB 0.532 38.616 38.460 -0.627 0.000 1.090 94 Y HN 0.418 nan 8.280 nan 0.000 0.526 95 T N 0.937 115.511 114.554 0.035 0.000 2.887 95 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 95 T C -0.997 173.716 174.700 0.023 0.000 1.021 95 T CA -0.759 61.358 62.100 0.027 0.000 1.000 95 T CB 1.292 70.177 68.868 0.029 0.000 1.034 95 T HN 0.125 nan 8.240 nan 0.000 0.467 96 R N 2.839 123.356 120.500 0.028 0.000 2.740 96 R HA 0.776 5.116 4.340 -0.000 0.000 0.282 96 R C -1.880 174.432 176.300 0.019 0.000 0.969 96 R CA -0.665 55.448 56.100 0.021 0.000 0.918 96 R CB 1.693 32.008 30.300 0.026 0.000 1.175 96 R HN 0.478 nan 8.270 nan 0.000 0.464 97 V N 5.930 125.851 119.914 0.012 0.000 2.488 97 V HA 0.386 4.506 4.120 -0.000 0.000 0.293 97 V C -0.640 175.459 176.094 0.007 0.000 1.027 97 V CA -0.691 61.614 62.300 0.010 0.000 0.862 97 V CB 1.561 33.387 31.823 0.005 0.000 1.008 97 V HN 0.602 nan 8.190 nan 0.000 0.428 98 L N 5.169 126.397 121.223 0.008 0.000 2.342 98 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 98 L C -0.259 176.613 176.870 0.005 0.000 1.008 98 L CA -1.031 53.813 54.840 0.006 0.000 0.818 98 L CB 2.255 44.319 42.059 0.007 0.000 1.296 98 L HN 0.504 nan 8.230 nan 0.000 0.427 99 K N 2.893 123.295 120.400 0.003 0.000 2.159 99 K HA 0.551 4.871 4.320 -0.000 0.000 0.266 99 K C -1.009 175.592 176.600 0.002 0.000 0.975 99 K CA -0.671 55.617 56.287 0.002 0.000 0.865 99 K CB 1.948 34.449 32.500 0.001 0.000 1.087 99 K HN 0.284 nan 8.250 nan 0.000 0.446 100 L N 1.504 122.728 121.223 0.002 0.000 2.334 100 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 100 L C 0.794 177.665 176.870 0.001 0.000 1.075 100 L CA -0.883 53.958 54.840 0.001 0.000 0.804 100 L CB 0.484 42.543 42.059 0.001 0.000 1.174 100 L HN 0.856 nan 8.230 nan 0.000 0.438 101 A N 2.278 125.099 122.820 0.001 0.000 2.386 101 A HA 0.406 4.726 4.320 -0.000 0.000 0.246 101 A C 0.063 177.647 177.584 0.000 0.000 1.089 101 A CA -0.026 52.011 52.037 0.000 0.000 0.790 101 A CB -0.094 18.906 19.000 0.001 0.000 1.042 101 A HN 0.870 nan 8.150 nan 0.000 0.497 102 E N -0.693 119.507 120.200 -0.000 0.000 7.527 102 E HA -0.107 4.243 4.350 -0.000 0.000 0.372 102 E C -0.776 175.824 176.600 -0.001 0.000 0.613 102 E CA 0.233 56.633 56.400 -0.000 0.000 1.157 102 E CB -0.261 29.438 29.700 -0.000 0.000 0.937 102 E HN 0.762 nan 8.360 nan 0.000 0.262 103 R N 1.832 122.332 120.500 -0.001 0.000 2.607 103 R HA 0.489 4.829 4.340 -0.000 0.000 0.261 103 R C 0.371 176.670 176.300 -0.001 0.000 1.051 103 R CA -0.998 55.102 56.100 -0.001 0.000 1.110 103 R CB 0.762 31.062 30.300 -0.001 0.000 1.158 103 R HN 0.341 nan 8.270 nan 0.000 0.543 104 R N 1.265 121.764 120.500 -0.001 0.000 2.351 104 R HA 0.026 4.366 4.340 -0.000 0.000 0.318 104 R C -0.425 175.874 176.300 -0.001 0.000 1.055 104 R CA 0.076 56.175 56.100 -0.001 0.000 0.968 104 R CB 0.374 30.673 30.300 -0.002 0.000 0.974 104 R HN 0.361 nan 8.270 nan 0.000 0.439 105 R N 3.223 123.722 120.500 -0.001 0.000 2.351 105 R HA 0.189 4.529 4.340 -0.000 0.000 0.321 105 R C 0.568 176.867 176.300 -0.000 0.000 1.182 105 R CA 0.556 56.656 56.100 -0.001 0.000 1.011 105 R CB 0.753 31.053 30.300 -0.001 0.000 1.048 105 R HN 0.957 nan 8.270 nan 0.000 0.490 106 G N 2.049 110.849 108.800 -0.000 0.000 4.470 106 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.220 106 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.220 106 G C -0.120 174.780 174.900 -0.000 0.000 0.780 106 G CA 0.115 45.215 45.100 -0.000 0.000 0.977 106 G HN 0.657 nan 8.290 nan 0.000 0.749 107 D N -1.795 118.605 120.400 -0.000 0.000 3.691 107 D HA 0.119 4.759 4.640 -0.000 0.000 0.377 107 D C 1.113 177.412 176.300 -0.001 0.000 0.761 107 D CA 0.807 54.807 54.000 -0.000 0.000 0.869 107 D CB -1.338 39.462 40.800 -0.000 0.000 1.713 107 D HN 1.459 nan 8.370 nan 0.000 0.229 108 G N 0.956 109.756 108.800 -0.001 0.000 2.266 108 G HA2 0.191 4.151 3.960 -0.000 0.000 0.269 108 G HA3 0.191 4.151 3.960 -0.000 0.000 0.269 108 G C 0.418 175.318 174.900 -0.001 0.000 0.863 108 G CA 0.512 45.611 45.100 -0.001 0.000 1.268 108 G HN 1.162 nan 8.290 nan 0.000 0.426 109 A N 3.263 126.082 122.820 -0.001 0.000 2.288 109 A HA 0.856 5.176 4.320 -0.000 0.000 0.320 109 A C -1.166 176.417 177.584 -0.001 0.000 1.217 109 A CA -1.587 50.449 52.037 -0.002 0.000 0.840 109 A CB 1.503 20.502 19.000 -0.002 0.000 1.179 109 A HN 0.399 nan 8.150 nan 0.000 0.504 110 P HA 0.137 nan 4.420 nan 0.000 0.265 110 P C -0.839 176.461 177.300 -0.001 0.000 1.187 110 P CA 0.438 63.537 63.100 -0.001 0.000 0.766 110 P CB 0.688 32.387 31.700 -0.001 0.000 0.820 111 L N 1.910 123.133 121.223 -0.001 0.000 2.346 111 L HA 0.744 5.084 4.340 -0.000 0.000 0.274 111 L C 0.309 177.179 176.870 -0.000 0.000 1.007 111 L CA -0.814 54.026 54.840 -0.001 0.000 0.818 111 L CB 2.032 44.090 42.059 -0.002 0.000 1.284 111 L HN 0.450 nan 8.230 nan 0.000 0.424 112 A N 2.676 125.496 122.820 0.000 0.000 2.479 112 A HA 0.905 5.225 4.320 -0.000 0.000 0.296 112 A C -1.348 176.237 177.584 0.003 0.000 1.121 112 A CA -0.515 51.523 52.037 0.001 0.000 0.743 112 A CB 2.006 21.007 19.000 0.001 0.000 1.323 112 A HN 0.581 nan 8.150 nan 0.000 0.415 113 L N -1.057 120.170 121.223 0.005 0.000 2.354 113 L HA 0.928 5.268 4.340 -0.000 0.000 0.269 113 L C -1.258 175.620 176.870 0.014 0.000 1.005 113 L CA -0.676 54.169 54.840 0.008 0.000 0.819 113 L CB 2.005 44.069 42.059 0.008 0.000 1.311 113 L HN 0.319 nan 8.230 nan 0.000 0.423 114 V N 2.710 122.636 119.914 0.019 0.000 2.380 114 V HA 0.503 4.623 4.120 -0.000 0.000 0.286 114 V C -0.213 175.905 176.094 0.039 0.000 1.015 114 V CA -0.318 61.998 62.300 0.027 0.000 0.834 114 V CB 1.017 32.856 31.823 0.027 0.000 1.009 114 V HN 0.974 nan 8.190 nan 0.000 0.428 115 E N 4.536 124.761 120.200 0.042 0.000 2.232 115 E HA 0.601 4.951 4.350 -0.000 0.000 0.264 115 E C -1.199 175.443 176.600 0.070 0.000 0.973 115 E CA -0.892 55.542 56.400 0.057 0.000 0.849 115 E CB 1.906 31.637 29.700 0.051 0.000 1.198 115 E HN 0.558 nan 8.360 nan 0.000 0.407 116 L N 3.265 124.548 121.223 0.100 0.000 2.259 116 L HA 0.224 4.564 4.340 -0.000 0.000 0.288 116 L C -0.392 176.591 176.870 0.187 0.000 1.051 116 L CA -0.923 54.001 54.840 0.141 0.000 0.824 116 L CB 1.334 43.516 42.059 0.205 0.000 1.206 116 L HN 0.455 nan 8.230 nan 0.000 0.429 117 V N 3.703 123.704 119.914 0.145 0.000 2.795 117 V HA -0.169 3.951 4.120 -0.000 0.000 0.298 117 V C 0.319 176.581 176.094 0.280 0.000 1.107 117 V CA 1.076 63.470 62.300 0.157 0.000 1.270 117 V CB -0.310 31.568 31.823 0.091 0.000 0.831 117 V HN 0.818 nan 8.190 nan 0.000 0.473 118 E N 0.000 120.291 120.200 0.151 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.455 56.400 0.091 0.000 0.976 118 E CB 0.000 29.742 29.700 0.071 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440