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 3ohz_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 0.000 176.096 176.300 -0.340 0.000 0.893 2 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 2 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 3 H N 1.826 120.896 119.070 0.001 0.000 3.108 3 H HA 0.523 5.079 4.556 -0.000 0.000 0.301 3 H C -0.666 174.663 175.328 0.001 0.000 1.139 3 H CA -0.707 55.342 56.048 0.001 0.000 1.552 3 H CB 1.389 31.152 29.762 0.002 0.000 1.663 3 H HN 0.576 nan 8.280 nan 0.000 0.517 4 L N 1.055 122.357 121.223 0.132 0.000 4.084 4 L HA 0.064 4.403 4.340 -0.000 0.000 0.540 4 L C -0.272 176.626 176.870 0.046 0.000 0.737 4 L CA 0.060 54.943 54.840 0.071 0.000 2.061 4 L CB -0.691 41.399 42.059 0.051 0.000 1.567 4 L HN 0.006 nan 8.230 nan 0.000 0.450 5 K N 1.476 121.904 120.400 0.048 0.000 2.738 5 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 5 K C 0.594 177.206 176.600 0.021 0.000 0.981 5 K CA 0.957 57.262 56.287 0.029 0.000 0.981 5 K CB -1.239 31.279 32.500 0.030 0.000 0.807 5 K HN 0.856 nan 8.250 nan 0.000 0.482 6 S N -3.092 112.620 115.700 0.020 0.000 2.685 6 S HA 0.746 5.216 4.470 -0.000 0.000 0.282 6 S C 0.274 174.880 174.600 0.010 0.000 1.159 6 S CA -0.839 57.370 58.200 0.014 0.000 0.833 6 S CB 1.479 64.689 63.200 0.016 0.000 1.151 6 S HN 0.105 nan 8.310 nan 0.000 0.485 7 G N 0.463 109.268 108.800 0.008 0.000 2.537 7 G HA2 0.489 4.449 3.960 -0.000 0.000 0.273 7 G HA3 0.489 4.449 3.960 -0.000 0.000 0.273 7 G C -0.024 174.883 174.900 0.012 0.000 1.189 7 G CA -0.778 44.325 45.100 0.005 0.000 0.881 7 G HN 0.633 nan 8.290 nan 0.000 0.535 8 R N 0.098 120.604 120.500 0.011 0.000 2.919 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.271 8 R C 1.151 177.472 176.300 0.035 0.000 0.995 8 R CA 0.058 56.168 56.100 0.016 0.000 1.158 8 R CB 0.217 30.518 30.300 0.003 0.000 1.071 8 R HN 0.792 nan 8.270 nan 0.000 0.476 9 K N 0.850 121.270 120.400 0.033 0.000 2.339 9 K HA 0.121 4.441 4.320 -0.000 0.000 0.260 9 K C -0.319 176.317 176.600 0.060 0.000 0.989 9 K CA 0.230 56.538 56.287 0.036 0.000 0.888 9 K CB 0.198 32.715 32.500 0.028 0.000 0.983 9 K HN 0.398 nan 8.250 nan 0.000 0.515 10 L N 0.857 122.100 121.223 0.033 0.000 2.969 10 L HA 0.199 4.539 4.340 -0.000 0.000 0.250 10 L C -0.618 176.230 176.870 -0.037 0.000 0.953 10 L CA -0.698 54.153 54.840 0.018 0.000 1.066 10 L CB 1.201 43.270 42.059 0.018 0.000 1.497 10 L HN 0.751 nan 8.230 nan 0.000 0.512 11 N N 1.937 120.593 118.700 -0.074 0.000 2.443 11 N HA 0.551 5.291 4.740 -0.000 0.000 0.294 11 N C 0.253 175.637 175.510 -0.210 0.000 1.289 11 N CA -0.127 52.851 53.050 -0.120 0.000 0.966 11 N CB 0.867 39.281 38.487 -0.121 0.000 1.122 11 N HN 0.579 nan 8.380 nan 0.000 0.569 12 R N -1.904 118.437 120.500 -0.265 0.000 3.724 12 R HA -0.264 4.076 4.340 -0.000 0.000 0.538 12 R C -0.564 175.598 176.300 -0.230 0.000 0.241 12 R CA 1.403 57.257 56.100 -0.410 0.000 1.673 12 R CB -1.247 28.598 30.300 -0.759 0.000 1.001 12 R HN 0.926 nan 8.270 nan 0.000 0.567 13 H N -1.394 117.617 119.070 -0.099 0.000 2.630 13 H HA 0.539 5.095 4.556 -0.000 0.000 0.343 13 H C 1.176 176.488 175.328 -0.026 0.000 1.232 13 H CA -0.420 55.603 56.048 -0.042 0.000 1.294 13 H CB 1.020 30.777 29.762 -0.010 0.000 1.746 13 H HN 0.608 nan 8.280 nan 0.000 0.593 14 S N 0.746 116.576 115.700 0.216 0.000 2.414 14 S HA -0.351 4.119 4.470 -0.000 0.000 0.238 14 S C 2.121 176.783 174.600 0.102 0.000 1.055 14 S CA 2.720 60.992 58.200 0.120 0.000 1.174 14 S CB -1.527 61.739 63.200 0.110 0.000 1.087 14 S HN 0.889 nan 8.310 nan 0.000 0.428 15 S N 1.801 117.644 115.700 0.238 0.000 2.348 15 S HA -0.263 4.207 4.470 -0.000 0.000 0.221 15 S C 2.065 176.681 174.600 0.025 0.000 1.033 15 S CA 1.418 59.703 58.200 0.143 0.000 1.010 15 S CB -1.378 61.943 63.200 0.201 0.000 0.891 15 S HN 0.735 nan 8.310 nan 0.000 0.442 16 H N 2.581 121.487 119.070 -0.272 0.000 2.290 16 H HA -0.016 4.540 4.556 0.000 0.000 0.298 16 H C 2.451 177.558 175.328 -0.368 0.000 1.087 16 H CA 2.277 58.083 56.048 -0.403 0.000 1.291 16 H CB -0.683 28.610 29.762 -0.781 0.000 1.369 16 H HN 0.538 nan 8.280 nan 0.000 0.492 17 R N 0.380 120.734 120.500 -0.242 0.000 2.094 17 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 17 R C 2.644 178.603 176.300 -0.567 0.000 1.137 17 R CA 1.860 57.697 56.100 -0.439 0.000 0.943 17 R CB -0.507 29.555 30.300 -0.397 0.000 0.850 17 R HN 0.389 nan 8.270 nan 0.000 0.433 18 L N 0.568 121.602 121.223 -0.314 0.000 1.994 18 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 18 L C 2.303 179.067 176.870 -0.177 0.000 1.071 18 L CA 2.301 57.015 54.840 -0.209 0.000 0.745 18 L CB -1.456 40.594 42.059 -0.015 0.000 0.892 18 L HN 0.402 nan 8.230 nan 0.000 0.431 19 A N 0.483 123.238 122.820 -0.108 0.000 1.929 19 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 19 A C 2.266 179.778 177.584 -0.119 0.000 1.211 19 A CA 2.427 54.409 52.037 -0.091 0.000 0.657 19 A CB -1.129 17.800 19.000 -0.118 0.000 0.827 19 A HN 0.576 nan 8.150 nan 0.000 0.462 20 L N -1.015 120.109 121.223 -0.166 0.000 1.943 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 20 L C 2.387 179.154 176.870 -0.173 0.000 1.074 20 L CA 2.332 57.072 54.840 -0.167 0.000 0.759 20 L CB -1.463 40.441 42.059 -0.258 0.000 0.888 20 L HN 0.564 nan 8.230 nan 0.000 0.433 21 Y N -0.181 119.942 120.300 -0.295 0.000 2.132 21 Y HA -0.379 4.171 4.550 -0.000 0.000 0.280 21 Y C 2.671 178.246 175.900 -0.541 0.000 1.193 21 Y CA 1.427 59.182 58.100 -0.576 0.000 1.157 21 Y CB -0.479 37.312 38.460 -1.115 0.000 0.966 21 Y HN 0.288 nan 8.280 nan 0.000 0.511 22 R N 0.536 120.902 120.500 -0.223 0.000 2.096 22 R HA -0.200 4.140 4.340 -0.000 0.000 0.229 22 R C 1.875 178.200 176.300 0.042 0.000 1.134 22 R CA 2.057 58.170 56.100 0.023 0.000 0.917 22 R CB -0.863 29.492 30.300 0.092 0.000 0.832 22 R HN 0.479 nan 8.270 nan 0.000 0.430 23 N N 0.593 119.298 118.700 0.009 0.000 2.144 23 N HA -0.259 4.481 4.740 -0.000 0.000 0.195 23 N C 1.875 177.406 175.510 0.035 0.000 1.006 23 N CA 1.538 54.600 53.050 0.019 0.000 0.880 23 N CB -0.147 38.340 38.487 0.000 0.000 1.018 23 N HN 0.349 nan 8.380 nan 0.000 0.443 24 Q N 0.070 119.889 119.800 0.031 0.000 2.167 24 Q HA -0.024 4.315 4.340 -0.000 0.000 0.202 24 Q C 2.277 178.327 176.000 0.083 0.000 0.970 24 Q CA 1.194 57.031 55.803 0.056 0.000 0.855 24 Q CB -0.100 28.674 28.738 0.059 0.000 0.911 24 Q HN 0.506 nan 8.270 nan 0.000 0.438 25 A N 1.860 124.750 122.820 0.115 0.000 1.855 25 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 25 A C 2.022 179.670 177.584 0.108 0.000 1.191 25 A CA 1.282 53.421 52.037 0.170 0.000 0.613 25 A CB -0.334 18.863 19.000 0.328 0.000 0.829 25 A HN 0.178 nan 8.150 nan 0.000 0.442 26 K N -0.155 120.299 120.400 0.091 0.000 2.077 26 K HA -0.190 4.130 4.320 -0.000 0.000 0.213 26 K C 2.404 179.001 176.600 -0.004 0.000 1.051 26 K CA 1.888 58.200 56.287 0.043 0.000 0.929 26 K CB -0.323 32.199 32.500 0.036 0.000 0.715 26 K HN 0.415 nan 8.250 nan 0.000 0.451 27 S N 0.982 116.691 115.700 0.015 0.000 2.371 27 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 27 S C 1.783 176.389 174.600 0.010 0.000 1.029 27 S CA 0.629 58.830 58.200 0.001 0.000 0.978 27 S CB -0.110 63.148 63.200 0.096 0.000 0.833 27 S HN 0.253 nan 8.310 nan 0.000 0.466 28 L N 0.975 122.234 121.223 0.060 0.000 2.027 28 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 28 L C 1.887 178.788 176.870 0.051 0.000 1.074 28 L CA 1.205 56.093 54.840 0.079 0.000 0.745 28 L CB -0.342 41.772 42.059 0.090 0.000 0.898 28 L HN 0.292 nan 8.230 nan 0.000 0.433 29 L N -0.298 120.946 121.223 0.034 0.000 2.046 29 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 29 L C 2.611 179.463 176.870 -0.030 0.000 1.077 29 L CA 1.886 56.739 54.840 0.021 0.000 0.747 29 L CB -1.708 40.370 42.059 0.031 0.000 0.896 29 L HN 0.228 nan 8.230 nan 0.000 0.432 30 T N -1.293 113.188 114.554 -0.122 0.000 2.708 30 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 30 T C 1.467 176.032 174.700 -0.226 0.000 1.037 30 T CA 1.528 63.478 62.100 -0.250 0.000 1.146 30 T CB -0.174 68.390 68.868 -0.506 0.000 0.865 30 T HN 0.383 nan 8.240 nan 0.000 0.435 31 H N -0.985 118.108 119.070 0.038 0.000 2.652 31 H HA 0.368 4.924 4.556 -0.000 0.000 0.274 31 H C 2.067 177.417 175.328 0.037 0.000 1.021 31 H CA 0.504 56.572 56.048 0.033 0.000 1.187 31 H CB 0.209 29.989 29.762 0.030 0.000 1.505 31 H HN 0.517 nan 8.280 nan 0.000 0.530 32 G N 1.583 110.464 108.800 0.135 0.000 2.451 32 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 32 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 32 G C 0.677 175.640 174.900 0.105 0.000 1.033 32 G CA 0.711 45.876 45.100 0.108 0.000 0.633 32 G HN 0.410 nan 8.290 nan 0.000 0.537 33 R N -0.634 119.934 120.500 0.114 0.000 2.628 33 R HA 0.743 5.083 4.340 -0.000 0.000 0.288 33 R C -1.383 174.971 176.300 0.090 0.000 0.980 33 R CA -0.764 55.386 56.100 0.084 0.000 0.891 33 R CB 1.672 32.007 30.300 0.059 0.000 1.188 33 R HN 0.186 nan 8.270 nan 0.000 0.450 34 I N 0.314 120.928 120.570 0.073 0.000 2.994 34 I HA 0.421 4.591 4.170 -0.000 0.000 0.306 34 I C -1.034 175.110 176.117 0.045 0.000 1.195 34 I CA -0.337 61.006 61.300 0.071 0.000 1.001 34 I CB 2.947 41.003 38.000 0.093 0.000 1.244 34 I HN 0.513 nan 8.210 nan 0.000 0.437 35 T N 3.612 118.188 114.554 0.035 0.000 2.847 35 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 35 T C -0.366 174.349 174.700 0.025 0.000 0.998 35 T CA -0.525 61.590 62.100 0.025 0.000 0.967 35 T CB 1.107 69.984 68.868 0.014 0.000 0.954 35 T HN 0.792 nan 8.240 nan 0.000 0.441 36 T N -1.062 113.507 114.554 0.024 0.000 2.618 36 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 36 T C 0.192 174.902 174.700 0.017 0.000 1.027 36 T CA -0.828 61.285 62.100 0.022 0.000 1.063 36 T CB 0.865 69.751 68.868 0.029 0.000 1.440 36 T HN 0.549 nan 8.240 nan 0.000 0.505 37 T N -0.391 114.172 114.554 0.015 0.000 2.910 37 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 37 T C 1.606 176.313 174.700 0.012 0.000 1.015 37 T CA -0.309 61.797 62.100 0.011 0.000 1.094 37 T CB 0.665 69.538 68.868 0.007 0.000 0.968 37 T HN 0.511 nan 8.240 nan 0.000 0.521 38 V N 3.169 123.089 119.914 0.008 0.000 2.252 38 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 38 V C -0.336 175.763 176.094 0.008 0.000 1.056 38 V CA 1.720 64.024 62.300 0.007 0.000 1.022 38 V CB -2.110 29.715 31.823 0.004 0.000 0.641 38 V HN 0.727 nan 8.190 nan 0.000 0.445 39 P HA -0.219 nan 4.420 nan 0.000 0.214 39 P C 1.719 179.033 177.300 0.023 0.000 1.172 39 P CA 1.741 64.848 63.100 0.013 0.000 0.925 39 P CB -0.131 31.576 31.700 0.011 0.000 0.793 40 K N -1.013 119.405 120.400 0.030 0.000 2.103 40 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 40 K C 2.048 178.673 176.600 0.042 0.000 1.048 40 K CA 1.461 57.779 56.287 0.053 0.000 0.930 40 K CB -0.548 31.978 32.500 0.043 0.000 0.716 40 K HN 0.067 nan 8.250 nan 0.000 0.444 41 A N 1.796 124.631 122.820 0.024 0.000 1.825 41 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 41 A C 1.803 179.386 177.584 -0.001 0.000 1.206 41 A CA 1.495 53.542 52.037 0.016 0.000 0.609 41 A CB -0.470 18.539 19.000 0.015 0.000 0.851 41 A HN 0.165 nan 8.150 nan 0.000 0.445 42 K N -0.641 119.757 120.400 -0.004 0.000 2.184 42 K HA -0.297 4.023 4.320 -0.000 0.000 0.210 42 K C 1.993 178.570 176.600 -0.038 0.000 1.048 42 K CA 2.072 58.349 56.287 -0.016 0.000 0.931 42 K CB -0.149 32.344 32.500 -0.012 0.000 0.718 42 K HN 0.560 nan 8.250 nan 0.000 0.465 43 E N 0.942 121.113 120.200 -0.048 0.000 2.072 43 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 43 E C 1.785 178.262 176.600 -0.205 0.000 0.982 43 E CA 0.537 56.858 56.400 -0.132 0.000 0.803 43 E CB -0.081 29.555 29.700 -0.108 0.000 0.755 43 E HN 0.179 nan 8.360 nan 0.000 0.453 44 L N 0.853 122.004 121.223 -0.119 0.000 2.081 44 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 44 L C 2.343 179.217 176.870 0.006 0.000 1.080 44 L CA 1.967 56.772 54.840 -0.060 0.000 0.754 44 L CB -0.392 41.676 42.059 0.015 0.000 0.893 44 L HN 0.250 nan 8.230 nan 0.000 0.433 45 R N -0.462 120.032 120.500 -0.009 0.000 2.115 45 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 45 R C 2.202 178.508 176.300 0.010 0.000 1.133 45 R CA 1.639 57.739 56.100 0.001 0.000 0.935 45 R CB -1.552 28.734 30.300 -0.023 0.000 0.853 45 R HN 0.356 nan 8.270 nan 0.000 0.433 46 G N 0.465 109.255 108.800 -0.016 0.000 2.432 46 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 46 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 46 G C 1.266 176.189 174.900 0.038 0.000 1.135 46 G CA 0.533 45.625 45.100 -0.014 0.000 0.767 46 G HN 0.378 nan 8.290 nan 0.000 0.550 47 F N 0.556 120.442 119.950 -0.107 0.000 2.325 47 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 47 F C 2.337 178.160 175.800 0.037 0.000 1.090 47 F CA 0.767 58.729 58.000 -0.064 0.000 1.392 47 F CB 0.359 39.258 39.000 -0.168 0.000 1.053 47 F HN 0.003 nan 8.300 nan 0.000 0.521 48 V N -0.380 119.646 119.914 0.188 0.000 2.575 48 V HA -0.151 3.969 4.120 -0.000 0.000 0.242 48 V C 1.865 178.004 176.094 0.075 0.000 1.045 48 V CA 1.494 63.872 62.300 0.130 0.000 1.065 48 V CB -0.513 31.401 31.823 0.151 0.000 0.717 48 V HN 0.123 nan 8.190 nan 0.000 0.467 49 D N -0.116 120.342 120.400 0.096 0.000 2.154 49 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 49 D C 2.044 178.455 176.300 0.186 0.000 1.003 49 D CA 2.103 56.201 54.000 0.165 0.000 0.849 49 D CB -0.264 40.564 40.800 0.048 0.000 0.942 49 D HN 0.589 nan 8.370 nan 0.000 0.446 50 H N 0.173 119.232 119.070 -0.019 0.000 2.319 50 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 50 H C 2.203 177.495 175.328 -0.059 0.000 1.097 50 H CA 1.502 57.514 56.048 -0.059 0.000 1.285 50 H CB -0.547 29.110 29.762 -0.176 0.000 1.368 50 H HN 0.124 nan 8.280 nan 0.000 0.495 51 L N -0.318 120.787 121.223 -0.197 0.000 2.017 51 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 51 L C 2.408 179.135 176.870 -0.239 0.000 1.073 51 L CA 1.013 55.701 54.840 -0.254 0.000 0.745 51 L CB -0.513 41.468 42.059 -0.131 0.000 0.894 51 L HN 0.332 nan 8.230 nan 0.000 0.432 52 I N -0.582 119.888 120.570 -0.167 0.000 2.069 52 I HA -0.395 3.775 4.170 -0.000 0.000 0.237 52 I C 2.549 178.461 176.117 -0.343 0.000 1.053 52 I CA 1.780 62.914 61.300 -0.277 0.000 1.311 52 I CB -1.748 36.034 38.000 -0.363 0.000 1.030 52 I HN 0.412 nan 8.210 nan 0.000 0.398 53 H N 0.612 119.517 119.070 -0.275 0.000 2.330 53 H HA -0.242 4.314 4.556 -0.000 0.000 0.290 53 H C 2.289 177.465 175.328 -0.253 0.000 1.111 53 H CA 2.196 58.135 56.048 -0.183 0.000 1.226 53 H CB -0.009 29.767 29.762 0.023 0.000 1.355 53 H HN 0.112 nan 8.280 nan 0.000 0.485 54 L N 0.510 121.589 121.223 -0.240 0.000 2.046 54 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 54 L C 2.850 179.503 176.870 -0.362 0.000 1.077 54 L CA 1.750 56.434 54.840 -0.260 0.000 0.747 54 L CB -0.976 40.893 42.059 -0.316 0.000 0.896 54 L HN 0.277 nan 8.230 nan 0.000 0.432 55 A N -1.742 120.692 122.820 -0.643 0.000 2.119 55 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 55 A C 2.316 179.465 177.584 -0.725 0.000 1.153 55 A CA 1.206 52.463 52.037 -1.301 0.000 0.692 55 A CB -0.357 17.741 19.000 -1.504 0.000 0.799 55 A HN 0.296 nan 8.150 nan 0.000 0.458 56 K N 0.399 120.498 120.400 -0.502 0.000 2.026 56 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 56 K C 0.823 177.263 176.600 -0.267 0.000 1.048 56 K CA 0.768 56.820 56.287 -0.391 0.000 0.929 56 K CB -0.103 32.087 32.500 -0.517 0.000 0.713 56 K HN 0.515 nan 8.250 nan 0.000 0.439 57 R N -0.972 119.393 120.500 -0.226 0.000 2.734 57 R HA 0.083 4.423 4.340 -0.000 0.000 0.266 57 R C 1.074 177.362 176.300 -0.020 0.000 1.044 57 R CA 0.421 56.469 56.100 -0.086 0.000 1.128 57 R CB 0.479 30.764 30.300 -0.025 0.000 1.010 57 R HN 0.349 nan 8.270 nan 0.000 0.461 58 G N 0.975 109.817 108.800 0.070 0.000 2.944 58 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 58 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 58 G C -0.066 174.965 174.900 0.218 0.000 1.100 58 G CA -0.302 44.916 45.100 0.196 0.000 0.780 58 G HN 0.791 nan 8.290 nan 0.000 0.539 59 D N 1.279 121.764 120.400 0.142 0.000 2.533 59 D HA -0.102 4.538 4.640 -0.000 0.000 0.236 59 D C 1.835 178.199 176.300 0.107 0.000 1.137 59 D CA -0.316 53.749 54.000 0.108 0.000 0.867 59 D CB 1.552 42.416 40.800 0.107 0.000 1.170 59 D HN 0.192 nan 8.370 nan 0.000 0.474 60 L N 2.433 123.684 121.223 0.048 0.000 2.137 60 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 60 L C 2.363 179.271 176.870 0.063 0.000 1.085 60 L CA 1.526 56.364 54.840 -0.002 0.000 0.760 60 L CB -0.537 41.516 42.059 -0.012 0.000 0.893 60 L HN 0.606 nan 8.230 nan 0.000 0.434 61 H N 0.064 119.137 119.070 0.005 0.000 2.251 61 H HA -0.269 4.287 4.556 -0.000 0.000 0.294 61 H C 2.229 177.583 175.328 0.043 0.000 1.078 61 H CA 1.642 57.701 56.048 0.019 0.000 1.246 61 H CB -0.001 29.777 29.762 0.027 0.000 1.358 61 H HN 0.591 nan 8.280 nan 0.000 0.488 62 A N 1.385 124.237 122.820 0.054 0.000 1.923 62 A HA -0.355 3.965 4.320 -0.000 0.000 0.222 62 A C 2.448 180.113 177.584 0.136 0.000 1.258 62 A CA 2.398 54.478 52.037 0.071 0.000 0.670 62 A CB -1.112 18.008 19.000 0.200 0.000 0.834 62 A HN 0.582 nan 8.150 nan 0.000 0.470 63 R N -0.339 120.193 120.500 0.054 0.000 2.127 63 R HA -0.225 4.115 4.340 -0.000 0.000 0.228 63 R C 2.550 178.792 176.300 -0.097 0.000 1.125 63 R CA 2.180 58.145 56.100 -0.224 0.000 0.904 63 R CB -0.389 29.626 30.300 -0.474 0.000 0.831 63 R HN 0.687 nan 8.270 nan 0.000 0.431 64 R N 0.240 120.690 120.500 -0.083 0.000 2.139 64 R HA -0.176 4.163 4.340 -0.000 0.000 0.243 64 R C 2.348 178.616 176.300 -0.054 0.000 1.145 64 R CA 1.284 57.353 56.100 -0.051 0.000 0.976 64 R CB -0.739 29.557 30.300 -0.007 0.000 0.866 64 R HN 0.199 nan 8.270 nan 0.000 0.449 65 L N 1.142 122.297 121.223 -0.114 0.000 1.955 65 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 65 L C 2.406 179.253 176.870 -0.040 0.000 1.072 65 L CA 1.527 56.294 54.840 -0.120 0.000 0.755 65 L CB -0.651 41.276 42.059 -0.220 0.000 0.888 65 L HN -0.049 nan 8.230 nan 0.000 0.432 66 V N -0.499 119.409 119.914 -0.009 0.000 2.546 66 V HA -0.275 3.845 4.120 -0.000 0.000 0.254 66 V C 2.401 178.519 176.094 0.040 0.000 1.076 66 V CA 0.865 63.181 62.300 0.027 0.000 1.087 66 V CB -0.621 31.281 31.823 0.132 0.000 0.674 66 V HN 0.333 nan 8.190 nan 0.000 0.470 67 L N -0.298 120.937 121.223 0.019 0.000 2.362 67 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 67 L C 2.479 179.367 176.870 0.029 0.000 1.134 67 L CA 1.593 56.443 54.840 0.015 0.000 0.807 67 L CB -1.269 40.783 42.059 -0.012 0.000 0.927 67 L HN 0.366 nan 8.230 nan 0.000 0.447 68 R N -0.638 119.881 120.500 0.032 0.000 2.115 68 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 68 R C 1.460 177.808 176.300 0.079 0.000 1.111 68 R CA 1.061 57.190 56.100 0.048 0.000 0.976 68 R CB 0.117 30.444 30.300 0.045 0.000 0.870 68 R HN 0.411 nan 8.270 nan 0.000 0.445 69 D N 0.424 120.882 120.400 0.096 0.000 2.296 69 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 69 D C 0.793 177.179 176.300 0.143 0.000 1.162 69 D CA 0.263 54.363 54.000 0.166 0.000 0.956 69 D CB -0.530 40.399 40.800 0.215 0.000 1.011 69 D HN -0.054 nan 8.370 nan 0.000 0.404 70 L N 1.054 122.355 121.223 0.130 0.000 2.516 70 L HA -0.034 4.306 4.340 -0.000 0.000 0.288 70 L C 1.217 178.127 176.870 0.067 0.000 1.246 70 L CA 0.220 55.118 54.840 0.097 0.000 0.844 70 L CB 0.085 42.195 42.059 0.084 0.000 1.106 70 L HN 0.041 nan 8.230 nan 0.000 0.509 71 Q N 0.043 119.872 119.800 0.049 0.000 2.316 71 Q HA 0.062 4.402 4.340 -0.000 0.000 0.235 71 Q C -0.257 175.755 176.000 0.019 0.000 0.863 71 Q CA 0.104 55.927 55.803 0.033 0.000 0.939 71 Q CB 0.446 29.201 28.738 0.029 0.000 1.108 71 Q HN 0.625 nan 8.270 nan 0.000 0.522 72 D N -0.169 120.243 120.400 0.020 0.000 2.338 72 D HA 0.027 4.667 4.640 -0.000 0.000 0.255 72 D C 0.992 177.295 176.300 0.005 0.000 1.237 72 D CA 0.023 54.029 54.000 0.010 0.000 0.883 72 D CB 1.263 42.068 40.800 0.008 0.000 1.087 72 D HN -0.050 nan 8.370 nan 0.000 0.485 73 V N 4.484 124.394 119.914 -0.007 0.000 2.332 73 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 73 V C 2.368 178.452 176.094 -0.017 0.000 1.055 73 V CA 1.533 63.820 62.300 -0.022 0.000 1.038 73 V CB -0.603 31.203 31.823 -0.029 0.000 0.651 73 V HN 0.473 nan 8.190 nan 0.000 0.450 74 K N 0.041 120.436 120.400 -0.009 0.000 1.988 74 K HA -0.202 4.118 4.320 -0.000 0.000 0.221 74 K C 2.061 178.665 176.600 0.007 0.000 1.053 74 K CA 1.666 57.951 56.287 -0.003 0.000 0.959 74 K CB -1.037 31.462 32.500 -0.003 0.000 0.728 74 K HN 0.234 nan 8.250 nan 0.000 0.447 75 L N 0.832 122.060 121.223 0.009 0.000 1.976 75 L HA -0.245 4.095 4.340 -0.000 0.000 0.223 75 L C 2.185 179.082 176.870 0.046 0.000 1.081 75 L CA 1.804 56.655 54.840 0.019 0.000 0.784 75 L CB -1.212 40.857 42.059 0.017 0.000 0.896 75 L HN 0.166 nan 8.230 nan 0.000 0.438 76 V N 0.241 120.188 119.914 0.055 0.000 2.250 76 V HA -0.392 3.728 4.120 -0.000 0.000 0.253 76 V C 2.769 178.946 176.094 0.138 0.000 1.065 76 V CA 2.260 64.627 62.300 0.111 0.000 1.039 76 V CB -0.669 31.176 31.823 0.036 0.000 0.647 76 V HN 0.487 nan 8.190 nan 0.000 0.446 77 R N -0.216 120.309 120.500 0.042 0.000 2.154 77 R HA -0.301 4.039 4.340 -0.000 0.000 0.236 77 R C 2.480 178.829 176.300 0.083 0.000 1.121 77 R CA 2.486 58.612 56.100 0.043 0.000 0.915 77 R CB -0.581 29.721 30.300 0.005 0.000 0.856 77 R HN 0.515 nan 8.270 nan 0.000 0.431 78 K N 0.826 121.257 120.400 0.052 0.000 2.077 78 K HA -0.218 4.102 4.320 -0.000 0.000 0.213 78 K C 2.156 178.789 176.600 0.055 0.000 1.051 78 K CA 1.663 57.974 56.287 0.040 0.000 0.929 78 K CB -0.291 32.222 32.500 0.022 0.000 0.715 78 K HN 0.196 nan 8.250 nan 0.000 0.451 79 L N 0.227 121.502 121.223 0.087 0.000 1.970 79 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 79 L C 2.242 179.133 176.870 0.036 0.000 1.071 79 L CA 1.876 56.755 54.840 0.065 0.000 0.751 79 L CB -0.526 41.597 42.059 0.106 0.000 0.889 79 L HN 0.266 nan 8.230 nan 0.000 0.432 80 F N 0.575 120.499 119.950 -0.044 0.000 2.084 80 F HA -0.251 4.276 4.527 0.000 0.000 0.296 80 F C 2.548 178.317 175.800 -0.052 0.000 1.111 80 F CA 1.736 59.704 58.000 -0.052 0.000 1.224 80 F CB -0.197 38.775 39.000 -0.047 0.000 0.991 80 F HN 0.254 nan 8.300 nan 0.000 0.471 81 D N -0.290 120.196 120.400 0.144 0.000 2.146 81 D HA -0.101 4.539 4.640 -0.000 0.000 0.209 81 D C 1.959 178.261 176.300 0.004 0.000 0.973 81 D CA 1.195 55.230 54.000 0.058 0.000 0.860 81 D CB -0.565 40.263 40.800 0.046 0.000 1.015 81 D HN 0.352 nan 8.370 nan 0.000 0.465 82 E N 0.090 120.289 120.200 -0.002 0.000 2.122 82 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 82 E C 2.168 178.727 176.600 -0.068 0.000 0.977 82 E CA 0.281 56.663 56.400 -0.031 0.000 0.820 82 E CB 0.393 30.082 29.700 -0.018 0.000 0.770 82 E HN 0.165 nan 8.360 nan 0.000 0.462 83 I N 0.808 121.342 120.570 -0.061 0.000 2.368 83 I HA -0.059 4.111 4.170 -0.000 0.000 0.238 83 I C 2.543 178.568 176.117 -0.154 0.000 1.076 83 I CA 0.865 62.114 61.300 -0.086 0.000 1.397 83 I CB -1.456 36.534 38.000 -0.015 0.000 1.141 83 I HN 0.014 nan 8.210 nan 0.000 0.430 84 A N 2.280 125.015 122.820 -0.142 0.000 1.894 84 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 84 A C 0.147 177.617 177.584 -0.190 0.000 1.237 84 A CA 2.617 54.545 52.037 -0.183 0.000 0.660 84 A CB -2.389 16.439 19.000 -0.288 0.000 0.835 84 A HN 0.286 nan 8.150 nan 0.000 0.461 85 P HA -0.214 nan 4.420 nan 0.000 0.218 85 P C 1.340 178.509 177.300 -0.218 0.000 1.154 85 P CA 1.811 64.818 63.100 -0.155 0.000 0.872 85 P CB -0.241 31.389 31.700 -0.118 0.000 0.790 86 R N -2.520 117.760 120.500 -0.366 0.000 2.226 86 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 86 R C 1.490 177.475 176.300 -0.525 0.000 1.161 86 R CA 1.334 57.130 56.100 -0.508 0.000 0.997 86 R CB -0.482 29.349 30.300 -0.781 0.000 0.870 86 R HN 0.348 nan 8.270 nan 0.000 0.465 87 Y N -1.669 118.582 120.300 -0.082 0.000 2.854 87 Y HA 0.180 4.730 4.550 -0.000 0.000 0.174 87 Y C 1.857 177.728 175.900 -0.050 0.000 0.895 87 Y CA -0.621 57.448 58.100 -0.051 0.000 1.392 87 Y CB -0.577 37.777 38.460 -0.176 0.000 1.071 87 Y HN -0.225 nan 8.280 nan 0.000 0.446 88 R N -0.057 120.492 120.500 0.081 0.000 3.154 88 R HA -0.284 4.056 4.340 -0.000 0.000 0.235 88 R C 0.340 176.664 176.300 0.040 0.000 0.808 88 R CA 2.357 58.457 56.100 0.001 0.000 1.801 88 R CB -2.044 28.229 30.300 -0.046 0.000 1.411 88 R HN 0.638 nan 8.270 nan 0.000 0.589 89 D N 0.407 120.845 120.400 0.063 0.000 2.339 89 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 89 D C 0.587 176.952 176.300 0.109 0.000 1.050 89 D CA 0.140 54.179 54.000 0.067 0.000 0.856 89 D CB -0.014 40.812 40.800 0.043 0.000 0.922 89 D HN 0.253 nan 8.370 nan 0.000 0.518 90 R N 1.308 121.918 120.500 0.184 0.000 2.294 90 R HA 0.223 4.563 4.340 -0.000 0.000 0.319 90 R C -0.394 176.057 176.300 0.251 0.000 0.984 90 R CA -0.418 55.816 56.100 0.222 0.000 0.861 90 R CB 0.920 31.419 30.300 0.332 0.000 1.104 90 R HN -0.112 nan 8.270 nan 0.000 0.451 91 Q N 3.546 123.422 119.800 0.127 0.000 2.490 91 Q HA 0.262 4.602 4.340 -0.000 0.000 0.226 91 Q C -0.309 175.658 176.000 -0.054 0.000 1.132 91 Q CA 0.300 56.165 55.803 0.102 0.000 0.928 91 Q CB 0.785 29.559 28.738 0.060 0.000 1.299 91 Q HN 0.960 nan 8.270 nan 0.000 0.528 92 G N 1.878 110.561 108.800 -0.196 0.000 2.901 92 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.654 92 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.654 92 G C 0.453 174.809 174.900 -0.907 0.000 1.550 92 G CA -0.261 44.390 45.100 -0.749 0.000 0.978 92 G HN 1.527 nan 8.290 nan 0.000 0.566 93 G N -1.253 106.989 108.800 -0.930 0.000 2.204 93 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.244 93 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.244 93 G C 0.317 174.929 174.900 -0.481 0.000 1.062 93 G CA 0.843 45.635 45.100 -0.514 0.000 0.798 93 G HN 1.882 nan 8.290 nan 0.000 0.496 94 Y N 0.450 120.588 120.300 -0.270 0.000 2.706 94 Y HA 0.534 5.084 4.550 -0.000 0.000 0.362 94 Y C 1.304 177.028 175.900 -0.293 0.000 1.107 94 Y CA 0.401 58.189 58.100 -0.520 0.000 1.477 94 Y CB 0.319 38.181 38.460 -0.998 0.000 1.326 94 Y HN 0.296 nan 8.280 nan 0.000 0.499 95 T N 0.737 115.252 114.554 -0.065 0.000 3.579 95 T HA 0.337 4.687 4.350 -0.000 0.000 0.360 95 T C -1.515 173.178 174.700 -0.012 0.000 1.285 95 T CA -0.792 61.301 62.100 -0.011 0.000 1.127 95 T CB 0.952 69.816 68.868 -0.007 0.000 1.244 95 T HN 0.421 nan 8.240 nan 0.000 0.476 96 R N 3.264 123.772 120.500 0.013 0.000 2.740 96 R HA 0.852 5.192 4.340 -0.000 0.000 0.282 96 R C -1.596 174.711 176.300 0.012 0.000 0.969 96 R CA -0.699 55.407 56.100 0.009 0.000 0.918 96 R CB 1.876 32.188 30.300 0.020 0.000 1.175 96 R HN 0.451 nan 8.270 nan 0.000 0.464 97 V N 5.795 125.712 119.914 0.004 0.000 2.443 97 V HA 0.424 4.544 4.120 -0.000 0.000 0.293 97 V C -0.662 175.436 176.094 0.006 0.000 1.021 97 V CA -0.665 61.639 62.300 0.007 0.000 0.848 97 V CB 1.647 33.470 31.823 0.001 0.000 0.998 97 V HN 0.606 nan 8.190 nan 0.000 0.424 98 L N 5.318 126.546 121.223 0.010 0.000 2.356 98 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 98 L C 0.085 176.960 176.870 0.007 0.000 0.996 98 L CA -0.812 54.033 54.840 0.008 0.000 0.822 98 L CB 2.038 44.103 42.059 0.010 0.000 1.256 98 L HN 0.481 nan 8.230 nan 0.000 0.413 99 K N 3.435 123.838 120.400 0.005 0.000 2.416 99 K HA 0.258 4.577 4.320 -0.000 0.000 0.283 99 K C -0.721 175.882 176.600 0.005 0.000 1.037 99 K CA -0.591 55.698 56.287 0.004 0.000 0.995 99 K CB 1.070 33.572 32.500 0.003 0.000 0.938 99 K HN 0.209 nan 8.250 nan 0.000 0.475 100 L N 2.441 123.668 121.223 0.005 0.000 2.292 100 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 100 L C 0.367 177.239 176.870 0.004 0.000 1.065 100 L CA -0.112 54.731 54.840 0.005 0.000 0.806 100 L CB 1.085 43.147 42.059 0.005 0.000 1.175 100 L HN 0.723 nan 8.230 nan 0.000 0.431 101 A N 3.642 126.464 122.820 0.003 0.000 2.407 101 A HA 0.543 4.862 4.320 -0.000 0.000 0.248 101 A C -0.215 177.371 177.584 0.002 0.000 1.082 101 A CA -0.035 52.004 52.037 0.002 0.000 0.785 101 A CB -0.074 18.927 19.000 0.002 0.000 1.020 101 A HN 0.810 nan 8.150 nan 0.000 0.489 102 E N -0.228 119.973 120.200 0.002 0.000 7.549 102 E HA -0.082 4.268 4.350 -0.000 0.000 0.402 102 E C -0.951 175.650 176.600 0.002 0.000 0.538 102 E CA -0.000 56.401 56.400 0.001 0.000 1.020 102 E CB -0.103 29.598 29.700 0.001 0.000 0.947 102 E HN 0.795 nan 8.360 nan 0.000 0.262 103 R N 2.258 122.759 120.500 0.001 0.000 2.828 103 R HA 0.541 4.881 4.340 -0.000 0.000 0.264 103 R C -0.072 176.228 176.300 0.001 0.000 1.022 103 R CA -1.222 54.879 56.100 0.001 0.000 1.021 103 R CB 0.725 31.025 30.300 0.001 0.000 1.163 103 R HN 0.309 nan 8.270 nan 0.000 0.494 104 R N 1.304 121.804 120.500 0.001 0.000 2.486 104 R HA -0.047 4.293 4.340 -0.000 0.000 0.303 104 R C 0.246 176.546 176.300 0.000 0.000 0.958 104 R CA 0.526 56.627 56.100 0.001 0.000 1.077 104 R CB 0.118 30.419 30.300 0.001 0.000 0.921 104 R HN 0.330 nan 8.270 nan 0.000 0.406 105 R N 2.858 123.358 120.500 0.000 0.000 4.154 105 R HA 0.117 4.457 4.340 -0.000 0.000 0.186 105 R C 0.719 177.019 176.300 0.000 0.000 1.750 105 R CA 0.443 56.543 56.100 0.000 0.000 1.431 105 R CB 0.248 30.548 30.300 0.000 0.000 1.383 105 R HN 0.908 nan 8.270 nan 0.000 0.788 106 G N 0.761 109.561 108.800 0.000 0.000 4.275 106 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.153 106 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.153 106 G C 0.101 175.001 174.900 -0.000 0.000 0.977 106 G CA 0.128 45.228 45.100 0.000 0.000 0.809 106 G HN 0.502 nan 8.290 nan 0.000 0.528 107 D N -1.557 118.842 120.400 -0.000 0.000 3.007 107 D HA 0.134 4.774 4.640 -0.000 0.000 0.345 107 D C 1.368 177.668 176.300 -0.001 0.000 1.445 107 D CA 0.782 54.782 54.000 -0.001 0.000 0.940 107 D CB -0.984 39.815 40.800 -0.001 0.000 1.707 107 D HN 1.305 nan 8.370 nan 0.000 0.377 108 G N 0.631 109.431 108.800 -0.000 0.000 2.186 108 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.266 108 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.266 108 G C 0.741 175.641 174.900 -0.000 0.000 0.982 108 G CA 0.666 45.765 45.100 -0.000 0.000 0.670 108 G HN 1.289 nan 8.290 nan 0.000 0.533 109 A N 1.502 124.322 122.820 -0.000 0.000 2.522 109 A HA 0.542 4.862 4.320 -0.000 0.000 0.256 109 A C -0.808 176.776 177.584 0.001 0.000 1.086 109 A CA -0.191 51.846 52.037 -0.000 0.000 0.763 109 A CB 0.223 19.222 19.000 -0.000 0.000 1.024 109 A HN 0.350 nan 8.150 nan 0.000 0.502 110 P HA 0.213 nan 4.420 nan 0.000 0.268 110 P C -0.531 176.771 177.300 0.004 0.000 1.205 110 P CA 0.350 63.451 63.100 0.002 0.000 0.771 110 P CB 0.718 32.419 31.700 0.002 0.000 0.858 111 L N 1.565 122.790 121.223 0.004 0.000 2.271 111 L HA 0.883 5.223 4.340 -0.000 0.000 0.265 111 L C 0.153 177.027 176.870 0.007 0.000 1.013 111 L CA -1.093 53.750 54.840 0.006 0.000 0.820 111 L CB 1.906 43.969 42.059 0.006 0.000 1.352 111 L HN 0.437 nan 8.230 nan 0.000 0.443 112 A N 0.927 123.753 122.820 0.010 0.000 2.577 112 A HA 0.602 4.922 4.320 -0.000 0.000 0.297 112 A C -1.695 175.899 177.584 0.016 0.000 1.060 112 A CA -0.500 51.544 52.037 0.012 0.000 0.697 112 A CB 1.295 20.301 19.000 0.011 0.000 1.281 112 A HN 0.349 nan 8.150 nan 0.000 0.402 113 L N 1.376 122.609 121.223 0.016 0.000 2.410 113 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 113 L C -0.067 176.819 176.870 0.026 0.000 1.152 113 L CA 0.224 55.077 54.840 0.022 0.000 0.855 113 L CB 1.294 43.366 42.059 0.021 0.000 1.129 113 L HN 0.439 nan 8.230 nan 0.000 0.463 114 V N 4.329 124.264 119.914 0.036 0.000 2.284 114 V HA 0.310 4.430 4.120 -0.000 0.000 0.274 114 V C 0.214 176.339 176.094 0.052 0.000 1.023 114 V CA -0.759 61.565 62.300 0.041 0.000 0.808 114 V CB 1.127 32.977 31.823 0.044 0.000 1.035 114 V HN 0.716 nan 8.190 nan 0.000 0.445 115 E N 2.370 122.600 120.200 0.049 0.000 2.319 115 E HA 0.381 4.731 4.350 -0.000 0.000 0.268 115 E C 0.635 177.279 176.600 0.074 0.000 1.050 115 E CA -0.349 56.088 56.400 0.061 0.000 0.878 115 E CB 1.573 31.305 29.700 0.053 0.000 1.066 115 E HN 0.507 nan 8.360 nan 0.000 0.406 116 L N 2.296 123.578 121.223 0.098 0.000 2.071 116 L HA 0.192 4.532 4.340 -0.000 0.000 0.201 116 L C -0.156 176.817 176.870 0.172 0.000 1.076 116 L CA 0.638 55.558 54.840 0.133 0.000 0.755 116 L CB 0.501 42.657 42.059 0.161 0.000 0.915 116 L HN 0.419 nan 8.230 nan 0.000 0.445 117 V N 0.004 120.034 119.914 0.193 0.000 2.745 117 V HA -0.062 4.058 4.120 -0.000 0.000 0.400 117 V C -1.287 174.963 176.094 0.260 0.000 0.923 117 V CA -0.349 62.070 62.300 0.198 0.000 1.874 117 V CB 0.741 32.660 31.823 0.159 0.000 2.381 117 V HN 0.512 nan 8.190 nan 0.000 0.483 118 E N 0.000 120.290 120.200 0.149 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.466 56.400 0.111 0.000 0.976 118 E CB 0.000 29.729 29.700 0.049 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440