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 2hgj_1_Q 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 0.000 176.333 176.300 0.055 0.000 0.893 2 R CA 0.000 56.127 56.100 0.044 0.000 0.921 2 R CB 0.000 30.333 30.300 0.055 0.000 0.687 3 H N 1.553 120.625 119.070 0.003 0.000 3.177 3 H HA 0.038 4.594 4.556 0.000 0.000 0.313 3 H C -0.663 174.667 175.328 0.004 0.000 0.983 3 H CA 1.525 57.575 56.048 0.004 0.000 1.358 3 H CB 0.381 30.146 29.762 0.006 0.000 1.294 3 H HN 0.407 nan 8.280 nan 0.000 0.587 4 L N 1.906 122.415 121.223 -1.190 0.000 2.599 4 L HA 0.071 4.411 4.340 -0.000 0.000 0.292 4 L C -0.200 176.283 176.870 -0.644 0.000 0.753 4 L CA -0.982 53.302 54.840 -0.927 0.000 1.134 4 L CB 0.186 42.051 42.059 -0.323 0.000 1.670 4 L HN 0.404 nan 8.230 nan 0.000 0.337 5 K N 2.421 122.657 120.400 -0.274 0.000 2.326 5 K HA -0.089 4.231 4.320 -0.000 0.000 0.241 5 K C -0.861 175.677 176.600 -0.104 0.000 1.208 5 K CA 0.566 56.772 56.287 -0.135 0.000 1.219 5 K CB -0.676 31.773 32.500 -0.084 0.000 0.717 5 K HN 0.543 nan 8.250 nan 0.000 0.526 6 S N 2.078 117.764 115.700 -0.023 0.000 2.502 6 S HA 0.696 5.166 4.470 -0.000 0.000 0.304 6 S C 0.119 174.746 174.600 0.046 0.000 1.097 6 S CA -0.755 57.475 58.200 0.052 0.000 1.045 6 S CB 2.195 65.510 63.200 0.191 0.000 1.019 6 S HN 0.512 nan 8.310 nan 0.000 0.481 7 G N 1.306 110.130 108.800 0.038 0.000 2.452 7 G HA2 0.638 4.598 3.960 -0.000 0.000 0.324 7 G HA3 0.638 4.598 3.960 -0.000 0.000 0.324 7 G C -0.457 174.467 174.900 0.039 0.000 1.214 7 G CA -1.109 44.009 45.100 0.030 0.000 0.947 7 G HN 0.963 nan 8.290 nan 0.000 0.478 8 R N 0.992 121.515 120.500 0.037 0.000 2.080 8 R HA -0.122 4.218 4.340 -0.000 0.000 0.362 8 R C -0.773 175.563 176.300 0.061 0.000 1.156 8 R CA 0.193 56.322 56.100 0.049 0.000 0.964 8 R CB -0.431 29.903 30.300 0.057 0.000 2.865 8 R HN 0.419 nan 8.270 nan 0.000 0.490 9 K N 5.863 126.297 120.400 0.057 0.000 2.273 9 K HA 0.301 4.621 4.320 -0.000 0.000 0.287 9 K C 0.142 176.787 176.600 0.075 0.000 1.089 9 K CA -0.097 56.225 56.287 0.057 0.000 0.909 9 K CB 0.415 32.941 32.500 0.043 0.000 1.123 9 K HN 0.368 nan 8.250 nan 0.000 0.473 10 L N 1.902 123.169 121.223 0.074 0.000 2.401 10 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 10 L C 0.185 177.086 176.870 0.052 0.000 0.991 10 L CA -0.997 53.894 54.840 0.085 0.000 0.818 10 L CB 1.884 43.999 42.059 0.094 0.000 1.321 10 L HN 0.496 nan 8.230 nan 0.000 0.413 11 N N 1.565 120.296 118.700 0.051 0.000 2.531 11 N HA 0.615 5.355 4.740 -0.000 0.000 0.290 11 N C 0.070 175.605 175.510 0.042 0.000 1.257 11 N CA -0.214 52.860 53.050 0.040 0.000 0.863 11 N CB 2.716 41.226 38.487 0.038 0.000 1.320 11 N HN 0.834 nan 8.380 nan 0.000 0.538 12 R N -1.111 119.431 120.500 0.071 0.000 1.859 12 R HA -0.253 4.087 4.340 -0.000 0.000 0.045 12 R C -0.974 175.489 176.300 0.272 0.000 0.944 12 R CA 1.439 57.630 56.100 0.151 0.000 1.859 12 R CB -1.673 28.716 30.300 0.148 0.000 0.350 12 R HN 0.922 nan 8.270 nan 0.000 0.716 13 H N -0.147 118.988 119.070 0.109 0.000 3.114 13 H HA 0.239 4.795 4.556 -0.000 0.000 0.325 13 H C 0.403 175.558 175.328 -0.289 0.000 1.206 13 H CA 0.486 56.452 56.048 -0.138 0.000 1.316 13 H CB 0.923 30.468 29.762 -0.361 0.000 1.981 13 H HN 0.354 nan 8.280 nan 0.000 0.527 14 S N 2.567 118.138 115.700 -0.215 0.000 2.378 14 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 14 S C 2.122 176.255 174.600 -0.778 0.000 1.052 14 S CA 2.449 60.405 58.200 -0.407 0.000 1.084 14 S CB -1.043 62.094 63.200 -0.104 0.000 0.950 14 S HN 0.905 nan 8.310 nan 0.000 0.440 15 S N 2.618 117.430 115.700 -1.480 0.000 2.359 15 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 15 S C 1.911 176.130 174.600 -0.634 0.000 1.035 15 S CA 1.329 59.017 58.200 -0.854 0.000 1.018 15 S CB -1.193 61.689 63.200 -0.530 0.000 0.876 15 S HN 0.736 nan 8.310 nan 0.000 0.448 16 H N 3.084 121.793 119.070 -0.601 0.000 2.253 16 H HA -0.083 4.473 4.556 0.000 0.000 0.296 16 H C 2.553 177.663 175.328 -0.363 0.000 1.074 16 H CA 1.940 57.794 56.048 -0.323 0.000 1.263 16 H CB -1.134 28.502 29.762 -0.210 0.000 1.363 16 H HN 0.695 nan 8.280 nan 0.000 0.489 17 R N 1.115 121.412 120.500 -0.338 0.000 2.179 17 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 17 R C 2.162 177.928 176.300 -0.890 0.000 1.119 17 R CA 2.279 58.011 56.100 -0.613 0.000 0.915 17 R CB -0.849 29.062 30.300 -0.648 0.000 0.870 17 R HN 0.158 nan 8.270 nan 0.000 0.432 18 L N 0.773 121.572 121.223 -0.706 0.000 2.043 18 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 18 L C 2.953 179.622 176.870 -0.336 0.000 1.075 18 L CA 2.200 56.737 54.840 -0.505 0.000 0.752 18 L CB -1.720 40.182 42.059 -0.261 0.000 0.891 18 L HN 0.622 nan 8.230 nan 0.000 0.432 19 A N -0.149 122.519 122.820 -0.252 0.000 1.884 19 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 19 A C 2.272 179.788 177.584 -0.112 0.000 1.197 19 A CA 1.970 53.928 52.037 -0.131 0.000 0.637 19 A CB -0.853 18.099 19.000 -0.079 0.000 0.827 19 A HN 0.381 nan 8.150 nan 0.000 0.450 20 L N -1.025 120.110 121.223 -0.146 0.000 1.948 20 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 20 L C 2.381 179.241 176.870 -0.017 0.000 1.074 20 L CA 2.404 57.210 54.840 -0.056 0.000 0.753 20 L CB -1.593 40.453 42.059 -0.022 0.000 0.888 20 L HN 0.648 nan 8.230 nan 0.000 0.432 21 Y N 0.323 120.415 120.300 -0.348 0.000 2.073 21 Y HA -0.426 4.124 4.550 -0.000 0.000 0.270 21 Y C 2.911 178.465 175.900 -0.577 0.000 1.226 21 Y CA 1.618 59.298 58.100 -0.701 0.000 1.117 21 Y CB -0.456 37.194 38.460 -1.351 0.000 0.939 21 Y HN 0.365 nan 8.280 nan 0.000 0.504 22 R N 0.202 120.580 120.500 -0.202 0.000 2.126 22 R HA -0.224 4.116 4.340 -0.000 0.000 0.224 22 R C 2.085 178.453 176.300 0.114 0.000 1.128 22 R CA 1.413 57.577 56.100 0.107 0.000 0.895 22 R CB -1.296 29.065 30.300 0.102 0.000 0.817 22 R HN 0.467 nan 8.270 nan 0.000 0.435 23 N N 1.243 119.974 118.700 0.052 0.000 2.089 23 N HA -0.294 4.446 4.740 -0.000 0.000 0.198 23 N C 1.663 177.207 175.510 0.056 0.000 1.017 23 N CA 2.239 55.317 53.050 0.047 0.000 0.880 23 N CB -0.139 38.363 38.487 0.024 0.000 1.042 23 N HN 0.436 nan 8.380 nan 0.000 0.446 24 Q N 0.086 119.922 119.800 0.061 0.000 2.049 24 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 24 Q C 2.451 178.508 176.000 0.095 0.000 0.971 24 Q CA 1.370 57.213 55.803 0.066 0.000 0.833 24 Q CB -0.299 28.478 28.738 0.064 0.000 0.896 24 Q HN 0.565 nan 8.270 nan 0.000 0.434 25 A N 2.129 125.049 122.820 0.167 0.000 1.915 25 A HA -0.327 3.993 4.320 -0.000 0.000 0.220 25 A C 1.996 179.662 177.584 0.136 0.000 1.198 25 A CA 2.180 54.363 52.037 0.243 0.000 0.647 25 A CB -0.549 18.771 19.000 0.533 0.000 0.825 25 A HN 0.264 nan 8.150 nan 0.000 0.456 26 K N -0.417 120.051 120.400 0.114 0.000 1.965 26 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 26 K C 2.355 178.936 176.600 -0.031 0.000 1.046 26 K CA 1.620 57.935 56.287 0.045 0.000 0.944 26 K CB -0.508 32.021 32.500 0.047 0.000 0.726 26 K HN 0.459 nan 8.250 nan 0.000 0.441 27 S N 2.086 117.759 115.700 -0.046 0.000 2.381 27 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 27 S C 1.796 176.245 174.600 -0.252 0.000 1.052 27 S CA 1.536 59.646 58.200 -0.150 0.000 1.068 27 S CB -0.528 62.651 63.200 -0.036 0.000 0.918 27 S HN 0.299 nan 8.310 nan 0.000 0.448 28 L N 2.206 123.385 121.223 -0.074 0.000 1.961 28 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 28 L C 2.091 178.931 176.870 -0.051 0.000 1.072 28 L CA 1.915 56.740 54.840 -0.024 0.000 0.749 28 L CB -1.307 40.781 42.059 0.049 0.000 0.889 28 L HN 0.350 nan 8.230 nan 0.000 0.432 29 L N 0.195 121.405 121.223 -0.022 0.000 2.123 29 L HA -0.313 4.027 4.340 -0.000 0.000 0.217 29 L C 2.483 179.312 176.870 -0.068 0.000 1.081 29 L CA 2.045 56.872 54.840 -0.021 0.000 0.772 29 L CB -1.367 40.690 42.059 -0.004 0.000 0.890 29 L HN 0.391 nan 8.230 nan 0.000 0.437 30 T N -1.980 112.470 114.554 -0.173 0.000 2.674 30 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 30 T C 1.532 176.150 174.700 -0.137 0.000 1.039 30 T CA 1.462 63.411 62.100 -0.251 0.000 1.150 30 T CB -0.280 68.250 68.868 -0.563 0.000 0.864 30 T HN 0.410 nan 8.240 nan 0.000 0.427 31 H N -0.116 118.970 119.070 0.026 0.000 2.551 31 H HA 0.406 4.962 4.556 -0.000 0.000 0.271 31 H C 2.066 177.409 175.328 0.025 0.000 0.984 31 H CA 0.325 56.387 56.048 0.023 0.000 1.164 31 H CB -0.194 29.582 29.762 0.024 0.000 1.437 31 H HN 0.553 nan 8.280 nan 0.000 0.550 32 G N 2.007 110.873 108.800 0.109 0.000 3.078 32 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.227 32 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.227 32 G C 0.639 175.600 174.900 0.101 0.000 1.306 32 G CA 0.416 45.570 45.100 0.090 0.000 0.841 32 G HN 0.582 nan 8.290 nan 0.000 0.530 33 R N 0.000 120.569 120.500 0.115 0.000 2.628 33 R HA 0.790 5.130 4.340 -0.000 0.000 0.288 33 R C -1.161 175.207 176.300 0.114 0.000 0.980 33 R CA -1.015 55.143 56.100 0.097 0.000 0.891 33 R CB 1.912 32.255 30.300 0.072 0.000 1.188 33 R HN 0.245 nan 8.270 nan 0.000 0.450 34 I N 1.866 122.493 120.570 0.096 0.000 2.934 34 I HA 0.358 4.528 4.170 -0.000 0.000 0.306 34 I C 0.014 176.172 176.117 0.068 0.000 1.110 34 I CA -0.744 60.616 61.300 0.099 0.000 1.019 34 I CB 2.452 40.513 38.000 0.102 0.000 1.227 34 I HN 0.847 nan 8.210 nan 0.000 0.434 35 T N 0.473 115.063 114.554 0.061 0.000 2.770 35 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 35 T C -0.161 174.563 174.700 0.040 0.000 0.988 35 T CA -0.424 61.702 62.100 0.043 0.000 0.957 35 T CB 1.525 70.413 68.868 0.033 0.000 0.930 35 T HN 0.891 nan 8.240 nan 0.000 0.443 36 T N -0.586 113.989 114.554 0.035 0.000 2.612 36 T HA 0.709 5.059 4.350 -0.000 0.000 0.296 36 T C 0.022 174.737 174.700 0.025 0.000 1.148 36 T CA -0.250 61.868 62.100 0.031 0.000 1.077 36 T CB 1.034 69.923 68.868 0.035 0.000 1.591 36 T HN 0.939 nan 8.240 nan 0.000 0.479 37 T N -0.452 114.117 114.554 0.024 0.000 2.922 37 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 37 T C 1.596 176.308 174.700 0.020 0.000 1.005 37 T CA -0.078 62.034 62.100 0.020 0.000 1.061 37 T CB 0.847 69.726 68.868 0.018 0.000 1.007 37 T HN 0.666 nan 8.240 nan 0.000 0.502 38 V N 3.421 123.345 119.914 0.017 0.000 2.271 38 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 38 V C -0.409 175.695 176.094 0.016 0.000 1.037 38 V CA 2.440 64.750 62.300 0.015 0.000 1.077 38 V CB -1.934 29.897 31.823 0.013 0.000 0.712 38 V HN 0.809 nan 8.190 nan 0.000 0.487 39 P HA -0.098 nan 4.420 nan 0.000 0.218 39 P C 1.627 178.940 177.300 0.022 0.000 1.149 39 P CA 1.332 64.444 63.100 0.019 0.000 0.817 39 P CB -0.110 31.604 31.700 0.024 0.000 0.785 40 K N -0.400 120.018 120.400 0.030 0.000 2.117 40 K HA -0.279 4.041 4.320 -0.000 0.000 0.215 40 K C 1.972 178.584 176.600 0.019 0.000 1.053 40 K CA 2.065 58.374 56.287 0.036 0.000 0.935 40 K CB -0.737 31.785 32.500 0.036 0.000 0.719 40 K HN 0.101 nan 8.250 nan 0.000 0.460 41 A N 1.446 124.277 122.820 0.017 0.000 1.840 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 41 A C 1.819 179.402 177.584 -0.001 0.000 1.198 41 A CA 1.382 53.427 52.037 0.013 0.000 0.608 41 A CB -0.305 18.706 19.000 0.018 0.000 0.839 41 A HN 0.109 nan 8.150 nan 0.000 0.443 42 K N -0.274 120.126 120.400 -0.000 0.000 2.030 42 K HA -0.274 4.046 4.320 -0.000 0.000 0.222 42 K C 1.872 178.453 176.600 -0.032 0.000 1.056 42 K CA 2.214 58.495 56.287 -0.008 0.000 0.957 42 K CB -0.590 31.909 32.500 -0.002 0.000 0.727 42 K HN 0.506 nan 8.250 nan 0.000 0.452 43 E N 0.736 120.902 120.200 -0.056 0.000 2.046 43 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 43 E C 1.935 178.408 176.600 -0.212 0.000 0.982 43 E CA 0.339 56.649 56.400 -0.149 0.000 0.800 43 E CB -0.255 29.332 29.700 -0.188 0.000 0.756 43 E HN 0.074 nan 8.360 nan 0.000 0.449 44 L N 1.122 122.249 121.223 -0.159 0.000 2.137 44 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 44 L C 2.343 179.221 176.870 0.013 0.000 1.085 44 L CA 1.749 56.539 54.840 -0.084 0.000 0.760 44 L CB -0.771 41.286 42.059 -0.003 0.000 0.893 44 L HN 0.220 nan 8.230 nan 0.000 0.434 45 R N -0.384 120.114 120.500 -0.005 0.000 2.107 45 R HA -0.149 4.191 4.340 -0.000 0.000 0.223 45 R C 2.242 178.550 176.300 0.013 0.000 1.138 45 R CA 1.820 57.929 56.100 0.015 0.000 0.900 45 R CB -0.923 29.378 30.300 0.002 0.000 0.814 45 R HN 0.288 nan 8.270 nan 0.000 0.437 46 G N 0.566 109.356 108.800 -0.016 0.000 2.679 46 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.222 46 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.222 46 G C 1.358 176.287 174.900 0.048 0.000 1.164 46 G CA 1.367 46.463 45.100 -0.007 0.000 0.769 46 G HN 0.515 nan 8.290 nan 0.000 0.610 47 F N 1.090 120.960 119.950 -0.134 0.000 2.084 47 F HA -0.055 4.472 4.527 0.000 0.000 0.296 47 F C 2.771 178.578 175.800 0.011 0.000 1.111 47 F CA 1.863 59.819 58.000 -0.074 0.000 1.224 47 F CB -0.276 38.592 39.000 -0.221 0.000 0.991 47 F HN 0.014 nan 8.300 nan 0.000 0.471 48 V N 0.387 120.395 119.914 0.156 0.000 2.626 48 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 48 V C 1.880 177.971 176.094 -0.005 0.000 1.067 48 V CA 1.815 64.141 62.300 0.045 0.000 1.081 48 V CB -0.883 31.026 31.823 0.143 0.000 0.686 48 V HN 0.280 nan 8.190 nan 0.000 0.468 49 D N -0.064 120.349 120.400 0.021 0.000 2.137 49 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 49 D C 2.113 178.405 176.300 -0.013 0.000 0.993 49 D CA 2.110 56.113 54.000 0.005 0.000 0.846 49 D CB -0.419 40.369 40.800 -0.019 0.000 0.990 49 D HN 0.620 nan 8.370 nan 0.000 0.448 50 H N 0.300 119.297 119.070 -0.121 0.000 2.319 50 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 50 H C 2.179 177.459 175.328 -0.080 0.000 1.097 50 H CA 1.892 57.867 56.048 -0.122 0.000 1.285 50 H CB -0.774 28.896 29.762 -0.153 0.000 1.368 50 H HN 0.178 nan 8.280 nan 0.000 0.495 51 L N -0.143 120.824 121.223 -0.426 0.000 1.978 51 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 51 L C 2.461 179.199 176.870 -0.221 0.000 1.075 51 L CA 2.264 56.845 54.840 -0.432 0.000 0.767 51 L CB -0.770 41.032 42.059 -0.428 0.000 0.890 51 L HN 0.494 nan 8.230 nan 0.000 0.434 52 I N -0.791 119.732 120.570 -0.078 0.000 2.361 52 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 52 I C 2.456 178.588 176.117 0.026 0.000 1.133 52 I CA 1.791 63.110 61.300 0.032 0.000 1.413 52 I CB -1.033 37.098 38.000 0.219 0.000 1.073 52 I HN 0.583 nan 8.210 nan 0.000 0.424 53 H N 0.917 119.924 119.070 -0.106 0.000 2.353 53 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 53 H C 2.114 177.360 175.328 -0.138 0.000 1.103 53 H CA 2.145 58.124 56.048 -0.115 0.000 1.293 53 H CB 0.233 29.907 29.762 -0.146 0.000 1.372 53 H HN 0.293 nan 8.280 nan 0.000 0.501 54 L N 0.519 121.666 121.223 -0.128 0.000 2.109 54 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 54 L C 3.075 179.878 176.870 -0.112 0.000 1.086 54 L CA 1.288 56.104 54.840 -0.041 0.000 0.760 54 L CB -1.125 40.941 42.059 0.012 0.000 0.910 54 L HN 0.199 nan 8.230 nan 0.000 0.437 55 A N 1.128 123.838 122.820 -0.183 0.000 1.909 55 A HA -0.376 3.944 4.320 -0.000 0.000 0.221 55 A C 2.317 179.031 177.584 -1.450 0.000 1.223 55 A CA 2.910 54.584 52.037 -0.605 0.000 0.658 55 A CB -0.691 18.174 19.000 -0.225 0.000 0.831 55 A HN 0.586 nan 8.150 nan 0.000 0.462 56 K N -1.221 118.781 120.400 -0.663 0.000 1.991 56 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 56 K C 2.146 178.467 176.600 -0.465 0.000 1.045 56 K CA 0.866 56.850 56.287 -0.506 0.000 0.937 56 K CB -0.446 31.913 32.500 -0.235 0.000 0.720 56 K HN 0.323 nan 8.250 nan 0.000 0.438 57 R N 1.572 121.877 120.500 -0.326 0.000 2.323 57 R HA -0.239 4.101 4.340 -0.000 0.000 0.259 57 R C 0.535 176.814 176.300 -0.035 0.000 1.104 57 R CA 2.011 58.035 56.100 -0.127 0.000 0.961 57 R CB -1.176 29.131 30.300 0.010 0.000 0.929 57 R HN 0.598 nan 8.270 nan 0.000 0.457 58 G N 0.944 109.727 108.800 -0.029 0.000 2.757 58 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 58 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 58 G C -0.770 174.376 174.900 0.411 0.000 1.452 58 G CA 0.259 45.543 45.100 0.306 0.000 0.922 58 G HN 0.961 nan 8.290 nan 0.000 0.588 59 D N -1.055 119.597 120.400 0.419 0.000 10.442 59 D HA -0.174 4.466 4.640 -0.000 0.000 0.338 59 D C 1.140 177.463 176.300 0.039 0.000 3.147 59 D CA 0.247 54.350 54.000 0.171 0.000 2.647 59 D CB -0.812 40.072 40.800 0.141 0.000 1.285 59 D HN 1.354 nan 8.370 nan 0.000 0.955 60 L N -0.335 120.902 121.223 0.024 0.000 2.043 60 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 60 L C 2.608 179.479 176.870 0.002 0.000 1.075 60 L CA 1.571 56.401 54.840 -0.017 0.000 0.752 60 L CB -0.928 41.144 42.059 0.021 0.000 0.891 60 L HN 0.456 nan 8.230 nan 0.000 0.432 61 H N 0.339 119.391 119.070 -0.030 0.000 2.290 61 H HA -0.093 4.463 4.556 0.000 0.000 0.306 61 H C 2.300 177.620 175.328 -0.015 0.000 1.049 61 H CA 1.301 57.341 56.048 -0.014 0.000 1.288 61 H CB 0.137 29.911 29.762 0.020 0.000 1.406 61 H HN 0.283 nan 8.280 nan 0.000 0.515 62 A N 1.768 124.694 122.820 0.178 0.000 1.957 62 A HA -0.344 3.976 4.320 -0.000 0.000 0.224 62 A C 2.454 180.034 177.584 -0.007 0.000 1.287 62 A CA 2.463 54.624 52.037 0.207 0.000 0.682 62 A CB -0.851 18.454 19.000 0.508 0.000 0.833 62 A HN 0.511 nan 8.150 nan 0.000 0.482 63 R N -1.030 119.218 120.500 -0.419 0.000 2.113 63 R HA -0.215 4.125 4.340 -0.000 0.000 0.231 63 R C 2.494 178.587 176.300 -0.345 0.000 1.129 63 R CA 1.603 57.229 56.100 -0.790 0.000 0.915 63 R CB -0.677 29.145 30.300 -0.795 0.000 0.837 63 R HN 0.729 nan 8.270 nan 0.000 0.430 64 R N 2.190 122.532 120.500 -0.264 0.000 2.165 64 R HA -0.202 4.138 4.340 -0.000 0.000 0.254 64 R C 1.942 178.133 176.300 -0.182 0.000 1.153 64 R CA 1.824 57.800 56.100 -0.207 0.000 0.971 64 R CB -1.413 28.759 30.300 -0.214 0.000 0.878 64 R HN 0.442 nan 8.270 nan 0.000 0.449 65 L N 0.847 121.958 121.223 -0.187 0.000 1.961 65 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 65 L C 2.589 179.423 176.870 -0.059 0.000 1.072 65 L CA 1.804 56.578 54.840 -0.110 0.000 0.749 65 L CB -0.262 41.762 42.059 -0.057 0.000 0.889 65 L HN 0.065 nan 8.230 nan 0.000 0.432 66 V N 0.101 119.989 119.914 -0.044 0.000 2.453 66 V HA -0.326 3.794 4.120 -0.000 0.000 0.252 66 V C 2.408 178.487 176.094 -0.026 0.000 1.068 66 V CA 1.589 63.877 62.300 -0.019 0.000 1.070 66 V CB -0.891 30.957 31.823 0.042 0.000 0.664 66 V HN 0.478 nan 8.190 nan 0.000 0.461 67 L N 1.044 122.229 121.223 -0.064 0.000 2.027 67 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 67 L C 2.658 179.514 176.870 -0.024 0.000 1.074 67 L CA 2.406 57.217 54.840 -0.048 0.000 0.745 67 L CB -0.962 41.051 42.059 -0.076 0.000 0.898 67 L HN 0.367 nan 8.230 nan 0.000 0.433 68 R N 0.221 120.700 120.500 -0.036 0.000 2.165 68 R HA -0.248 4.092 4.340 -0.000 0.000 0.254 68 R C 1.694 178.003 176.300 0.016 0.000 1.153 68 R CA 2.462 58.553 56.100 -0.016 0.000 0.971 68 R CB -0.260 30.026 30.300 -0.023 0.000 0.878 68 R HN 0.563 nan 8.270 nan 0.000 0.449 69 D N 0.613 121.030 120.400 0.028 0.000 2.087 69 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 69 D C 1.887 178.239 176.300 0.086 0.000 0.980 69 D CA 1.367 55.412 54.000 0.074 0.000 0.849 69 D CB -0.411 40.434 40.800 0.076 0.000 1.001 69 D HN 0.357 nan 8.370 nan 0.000 0.452 70 L N 0.159 121.423 121.223 0.068 0.000 2.592 70 L HA 0.142 4.482 4.340 -0.000 0.000 0.227 70 L C 0.042 176.935 176.870 0.039 0.000 1.127 70 L CA -0.053 54.829 54.840 0.071 0.000 0.884 70 L CB -0.643 41.461 42.059 0.075 0.000 1.065 70 L HN -0.025 nan 8.230 nan 0.000 0.457 71 Q N 1.681 121.494 119.800 0.023 0.000 2.417 71 Q HA -0.252 4.088 4.340 -0.000 0.000 0.350 71 Q C -0.536 175.466 176.000 0.004 0.000 1.364 71 Q CA 0.998 56.806 55.803 0.009 0.000 1.024 71 Q CB -1.439 27.306 28.738 0.013 0.000 1.235 71 Q HN 0.586 nan 8.270 nan 0.000 0.388 72 D N -2.009 118.390 120.400 -0.002 0.000 2.400 72 D HA 0.197 4.837 4.640 -0.000 0.000 0.197 72 D C 0.666 176.960 176.300 -0.010 0.000 1.295 72 D CA 0.122 54.119 54.000 -0.004 0.000 0.878 72 D CB 0.932 41.734 40.800 0.003 0.000 1.659 72 D HN -0.040 nan 8.370 nan 0.000 0.546 73 V N 2.683 122.587 119.914 -0.017 0.000 2.214 73 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 73 V C 2.298 178.385 176.094 -0.011 0.000 1.051 73 V CA 1.648 63.934 62.300 -0.022 0.000 1.003 73 V CB -1.026 30.783 31.823 -0.023 0.000 0.635 73 V HN 0.529 nan 8.190 nan 0.000 0.447 74 K N 0.221 120.617 120.400 -0.006 0.000 1.989 74 K HA -0.268 4.052 4.320 -0.000 0.000 0.230 74 K C 2.043 178.644 176.600 0.001 0.000 0.983 74 K CA 2.708 58.994 56.287 -0.002 0.000 1.003 74 K CB -1.368 31.133 32.500 0.000 0.000 0.756 74 K HN 0.549 nan 8.250 nan 0.000 0.465 75 L N -0.319 120.905 121.223 0.002 0.000 1.955 75 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 75 L C 2.183 179.064 176.870 0.018 0.000 1.072 75 L CA 1.676 56.519 54.840 0.005 0.000 0.755 75 L CB -0.519 41.542 42.059 0.003 0.000 0.888 75 L HN 0.160 nan 8.230 nan 0.000 0.432 76 V N 0.218 120.141 119.914 0.014 0.000 2.310 76 V HA -0.517 3.603 4.120 -0.000 0.000 0.254 76 V C 2.726 178.857 176.094 0.060 0.000 1.078 76 V CA 2.771 65.080 62.300 0.015 0.000 1.104 76 V CB -0.749 31.052 31.823 -0.036 0.000 0.786 76 V HN 0.539 nan 8.190 nan 0.000 0.469 77 R N -0.715 119.804 120.500 0.032 0.000 2.056 77 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 77 R C 2.198 178.534 176.300 0.061 0.000 1.149 77 R CA 1.458 57.591 56.100 0.054 0.000 0.937 77 R CB -0.780 29.529 30.300 0.014 0.000 0.835 77 R HN 0.333 nan 8.270 nan 0.000 0.430 78 K N 1.485 121.900 120.400 0.026 0.000 2.117 78 K HA -0.218 4.102 4.320 -0.000 0.000 0.215 78 K C 2.059 178.659 176.600 0.000 0.000 1.053 78 K CA 1.716 58.007 56.287 0.007 0.000 0.935 78 K CB -0.782 31.717 32.500 -0.001 0.000 0.719 78 K HN 0.265 nan 8.250 nan 0.000 0.460 79 L N -1.240 119.996 121.223 0.022 0.000 1.925 79 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 79 L C 2.053 178.928 176.870 0.008 0.000 1.091 79 L CA 1.830 56.674 54.840 0.007 0.000 0.768 79 L CB -0.890 41.199 42.059 0.050 0.000 0.887 79 L HN 0.175 nan 8.230 nan 0.000 0.433 80 F N 1.194 121.106 119.950 -0.062 0.000 2.167 80 F HA -0.343 4.184 4.527 -0.000 0.000 0.301 80 F C 1.896 177.661 175.800 -0.059 0.000 1.066 80 F CA 2.391 60.356 58.000 -0.057 0.000 1.285 80 F CB -0.221 38.752 39.000 -0.044 0.000 1.032 80 F HN 0.688 nan 8.300 nan 0.000 0.495 81 D N -2.802 117.671 120.400 0.120 0.000 2.479 81 D HA -0.016 4.624 4.640 -0.000 0.000 0.221 81 D C 1.714 177.996 176.300 -0.031 0.000 1.104 81 D CA 0.222 54.248 54.000 0.044 0.000 0.849 81 D CB -0.748 40.106 40.800 0.089 0.000 1.072 81 D HN 0.258 nan 8.370 nan 0.000 0.502 82 E N -0.118 120.054 120.200 -0.047 0.000 2.216 82 E HA 0.091 4.441 4.350 -0.000 0.000 0.192 82 E C 1.176 177.693 176.600 -0.138 0.000 0.973 82 E CA 0.467 56.822 56.400 -0.074 0.000 0.851 82 E CB 0.539 30.208 29.700 -0.052 0.000 0.804 82 E HN 0.246 nan 8.360 nan 0.000 0.477 83 I N -0.771 119.677 120.570 -0.204 0.000 4.228 83 I HA 0.094 4.264 4.170 -0.000 0.000 0.298 83 I C 2.303 178.142 176.117 -0.464 0.000 1.206 83 I CA 0.739 61.826 61.300 -0.354 0.000 1.322 83 I CB -1.111 36.638 38.000 -0.419 0.000 1.411 83 I HN -0.094 nan 8.210 nan 0.000 0.454 84 A N 2.951 125.553 122.820 -0.364 0.000 1.893 84 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 84 A C -0.131 177.278 177.584 -0.291 0.000 1.309 84 A CA 2.722 54.562 52.037 -0.328 0.000 0.681 84 A CB -2.337 16.441 19.000 -0.370 0.000 0.842 84 A HN 0.238 nan 8.150 nan 0.000 0.468 85 P HA -0.236 nan 4.420 nan 0.000 0.214 85 P C 1.430 178.635 177.300 -0.159 0.000 1.172 85 P CA 1.972 64.968 63.100 -0.173 0.000 0.925 85 P CB -0.294 31.327 31.700 -0.131 0.000 0.793 86 R N -1.405 118.986 120.500 -0.183 0.000 2.189 86 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 86 R C 2.565 178.831 176.300 -0.056 0.000 1.134 86 R CA 2.180 58.198 56.100 -0.136 0.000 0.954 86 R CB -1.564 28.618 30.300 -0.197 0.000 0.890 86 R HN 0.395 nan 8.270 nan 0.000 0.443 87 Y N 0.314 120.425 120.300 -0.315 0.000 2.163 87 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 87 Y C 1.539 177.167 175.900 -0.454 0.000 1.136 87 Y CA -0.191 57.569 58.100 -0.568 0.000 1.147 87 Y CB -0.126 37.725 38.460 -1.016 0.000 0.987 87 Y HN 0.055 nan 8.280 nan 0.000 0.509 88 R N 2.213 122.645 120.500 -0.113 0.000 3.716 88 R HA -0.169 4.171 4.340 -0.000 0.000 0.303 88 R C -1.034 175.252 176.300 -0.024 0.000 0.831 88 R CA 1.413 57.485 56.100 -0.046 0.000 0.969 88 R CB -0.908 29.337 30.300 -0.093 0.000 0.957 88 R HN 0.652 nan 8.270 nan 0.000 0.374 89 D N -1.056 119.356 120.400 0.021 0.000 4.183 89 D HA -0.097 4.543 4.640 -0.000 0.000 0.308 89 D C 0.497 176.829 176.300 0.053 0.000 0.407 89 D CA -0.519 53.495 54.000 0.024 0.000 0.722 89 D CB -0.478 40.320 40.800 -0.003 0.000 1.584 89 D HN 0.180 nan 8.370 nan 0.000 0.132 90 R N 0.102 120.642 120.500 0.066 0.000 0.636 90 R HA 0.357 4.697 4.340 -0.000 0.000 0.050 90 R C -0.140 176.287 176.300 0.210 0.000 0.437 90 R CA 0.814 56.980 56.100 0.110 0.000 2.156 90 R CB -0.463 29.853 30.300 0.026 0.000 0.476 90 R HN 0.236 nan 8.270 nan 0.000 0.806 91 Q N -1.047 118.964 119.800 0.351 0.000 4.091 91 Q HA 0.241 4.581 4.340 -0.000 0.000 0.152 91 Q C -0.731 175.282 176.000 0.021 0.000 0.856 91 Q CA 0.694 56.596 55.803 0.165 0.000 0.802 91 Q CB 0.315 29.104 28.738 0.085 0.000 1.506 91 Q HN 0.854 nan 8.270 nan 0.000 0.468 92 G N 0.852 109.476 108.800 -0.294 0.000 2.726 92 G HA2 0.062 4.022 3.960 -0.000 0.000 0.261 92 G HA3 0.062 4.022 3.960 -0.000 0.000 0.261 92 G C 0.741 175.403 174.900 -0.395 0.000 1.352 92 G CA 0.363 45.146 45.100 -0.528 0.000 0.906 92 G HN 1.858 nan 8.290 nan 0.000 0.566 93 G N -1.558 107.092 108.800 -0.250 0.000 2.361 93 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.294 93 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.294 93 G C 0.808 175.726 174.900 0.030 0.000 1.004 93 G CA 1.268 46.318 45.100 -0.083 0.000 0.870 93 G HN 1.382 nan 8.290 nan 0.000 0.510 94 Y N 0.592 120.819 120.300 -0.123 0.000 2.663 94 Y HA 0.074 4.624 4.550 -0.000 0.000 0.342 94 Y C 1.810 177.587 175.900 -0.205 0.000 1.224 94 Y CA 0.518 58.442 58.100 -0.293 0.000 1.268 94 Y CB -0.129 38.229 38.460 -0.171 0.000 1.070 94 Y HN 0.538 nan 8.280 nan 0.000 0.491 95 T N -2.026 112.555 114.554 0.045 0.000 2.900 95 T HA 0.462 4.812 4.350 -0.000 0.000 0.303 95 T C -1.062 173.650 174.700 0.020 0.000 1.142 95 T CA -1.141 60.985 62.100 0.044 0.000 1.007 95 T CB 2.717 71.626 68.868 0.070 0.000 1.156 95 T HN 0.183 nan 8.240 nan 0.000 0.490 96 R N 2.129 122.646 120.500 0.027 0.000 2.360 96 R HA 0.648 4.988 4.340 -0.000 0.000 0.318 96 R C -1.532 174.783 176.300 0.025 0.000 0.950 96 R CA -0.657 55.455 56.100 0.019 0.000 0.837 96 R CB 1.443 31.753 30.300 0.017 0.000 1.165 96 R HN 0.618 nan 8.270 nan 0.000 0.458 97 V N 7.117 127.042 119.914 0.019 0.000 2.347 97 V HA 0.412 4.532 4.120 -0.000 0.000 0.280 97 V C -0.571 175.532 176.094 0.016 0.000 1.021 97 V CA -0.612 61.700 62.300 0.019 0.000 0.847 97 V CB 1.370 33.202 31.823 0.015 0.000 0.990 97 V HN 0.607 nan 8.190 nan 0.000 0.444 98 L N 5.496 126.730 121.223 0.018 0.000 2.441 98 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 98 L C -0.547 176.332 176.870 0.015 0.000 0.973 98 L CA -1.115 53.734 54.840 0.015 0.000 0.842 98 L CB 1.782 43.851 42.059 0.016 0.000 1.239 98 L HN 0.403 nan 8.230 nan 0.000 0.406 99 K N 3.154 123.562 120.400 0.013 0.000 2.382 99 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 99 K C -0.423 176.183 176.600 0.011 0.000 1.009 99 K CA -0.247 56.048 56.287 0.012 0.000 0.970 99 K CB 0.919 33.425 32.500 0.010 0.000 0.934 99 K HN 0.384 nan 8.250 nan 0.000 0.479 100 L N 0.779 122.009 121.223 0.011 0.000 2.335 100 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 100 L C -0.734 176.141 176.870 0.008 0.000 1.016 100 L CA -0.935 53.911 54.840 0.010 0.000 0.805 100 L CB 1.843 43.908 42.059 0.011 0.000 1.311 100 L HN 0.771 nan 8.230 nan 0.000 0.456 101 A N 2.589 125.413 122.820 0.007 0.000 2.910 101 A HA 0.598 4.918 4.320 -0.000 0.000 0.316 101 A C -0.631 176.957 177.584 0.006 0.000 1.493 101 A CA -0.065 51.975 52.037 0.006 0.000 1.150 101 A CB -0.355 18.648 19.000 0.005 0.000 1.159 101 A HN 0.613 nan 8.150 nan 0.000 0.526 102 E N 1.045 121.249 120.200 0.006 0.000 2.720 102 E HA 0.140 4.490 4.350 -0.000 0.000 0.298 102 E C -1.304 175.300 176.600 0.007 0.000 1.150 102 E CA -0.452 55.952 56.400 0.006 0.000 0.921 102 E CB 0.670 30.373 29.700 0.006 0.000 1.164 102 E HN 0.684 nan 8.360 nan 0.000 0.447 103 R N 2.863 123.366 120.500 0.006 0.000 2.589 103 R HA 0.690 5.030 4.340 -0.000 0.000 0.293 103 R C 0.270 176.574 176.300 0.006 0.000 0.963 103 R CA -1.000 55.103 56.100 0.006 0.000 0.905 103 R CB 1.747 32.050 30.300 0.005 0.000 1.144 103 R HN 0.511 nan 8.270 nan 0.000 0.459 104 R N 1.132 121.636 120.500 0.006 0.000 2.774 104 R HA 0.058 4.398 4.340 -0.000 0.000 0.269 104 R C -0.051 176.251 176.300 0.004 0.000 1.068 104 R CA -0.370 55.734 56.100 0.006 0.000 1.180 104 R CB 0.608 30.912 30.300 0.006 0.000 1.077 104 R HN 0.499 nan 8.270 nan 0.000 0.513 105 R N 0.448 120.950 120.500 0.003 0.000 2.694 105 R HA 0.112 4.452 4.340 -0.000 0.000 0.268 105 R C 0.943 177.244 176.300 0.002 0.000 1.061 105 R CA 1.614 57.716 56.100 0.002 0.000 1.133 105 R CB 0.171 30.473 30.300 0.002 0.000 1.020 105 R HN 0.822 nan 8.270 nan 0.000 0.475 106 G N 2.366 111.167 108.800 0.001 0.000 2.494 106 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.252 106 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.252 106 G C 0.695 175.596 174.900 0.001 0.000 1.025 106 G CA 1.271 46.372 45.100 0.001 0.000 0.638 106 G HN 0.792 nan 8.290 nan 0.000 0.544 107 D N -0.782 119.619 120.400 0.001 0.000 2.615 107 D HA 0.338 4.978 4.640 -0.000 0.000 0.259 107 D C 1.882 178.183 176.300 0.002 0.000 0.999 107 D CA 1.540 55.541 54.000 0.002 0.000 0.938 107 D CB -0.782 40.019 40.800 0.002 0.000 1.121 107 D HN 1.681 nan 8.370 nan 0.000 0.487 108 G N 0.640 109.442 108.800 0.003 0.000 2.134 108 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.209 108 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.209 108 G C 0.463 175.365 174.900 0.005 0.000 0.993 108 G CA 0.322 45.424 45.100 0.004 0.000 0.669 108 G HN 0.827 nan 8.290 nan 0.000 0.519 109 A N 1.432 124.255 122.820 0.005 0.000 2.553 109 A HA 0.517 4.837 4.320 -0.000 0.000 0.258 109 A C -1.138 176.451 177.584 0.008 0.000 1.069 109 A CA 0.037 52.078 52.037 0.007 0.000 0.767 109 A CB 0.060 19.064 19.000 0.007 0.000 0.997 109 A HN 0.320 nan 8.150 nan 0.000 0.512 110 P HA 0.330 nan 4.420 nan 0.000 0.276 110 P C -0.472 176.834 177.300 0.011 0.000 1.253 110 P CA 0.238 63.343 63.100 0.009 0.000 0.766 110 P CB 0.810 32.515 31.700 0.008 0.000 0.845 111 L N 2.446 123.676 121.223 0.011 0.000 2.422 111 L HA 0.964 5.304 4.340 -0.000 0.000 0.263 111 L C 0.547 177.425 176.870 0.015 0.000 1.110 111 L CA -1.046 53.803 54.840 0.014 0.000 1.065 111 L CB 0.850 42.918 42.059 0.015 0.000 1.701 111 L HN 0.397 nan 8.230 nan 0.000 0.548 112 A N -0.124 122.707 122.820 0.018 0.000 2.526 112 A HA 0.639 4.959 4.320 -0.000 0.000 0.306 112 A C -2.289 175.309 177.584 0.024 0.000 1.088 112 A CA -0.355 51.693 52.037 0.019 0.000 0.600 112 A CB 1.203 20.214 19.000 0.017 0.000 1.423 112 A HN 0.467 nan 8.150 nan 0.000 0.582 113 L N 0.211 121.449 121.223 0.025 0.000 2.371 113 L HA 0.931 5.271 4.340 -0.000 0.000 0.262 113 L C -1.658 175.232 176.870 0.034 0.000 1.006 113 L CA -0.635 54.224 54.840 0.033 0.000 0.818 113 L CB 1.534 43.612 42.059 0.032 0.000 1.354 113 L HN 0.863 nan 8.230 nan 0.000 0.415 114 V N 3.315 123.255 119.914 0.043 0.000 3.012 114 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 114 V C -0.812 175.317 176.094 0.059 0.000 1.166 114 V CA -0.519 61.808 62.300 0.045 0.000 0.974 114 V CB 2.198 34.046 31.823 0.042 0.000 1.040 114 V HN 0.969 nan 8.190 nan 0.000 0.428 115 E N 3.201 123.440 120.200 0.064 0.000 2.437 115 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 115 E C -1.439 175.225 176.600 0.106 0.000 1.044 115 E CA -0.995 55.455 56.400 0.083 0.000 0.826 115 E CB 1.712 31.459 29.700 0.079 0.000 1.358 115 E HN 0.509 nan 8.360 nan 0.000 0.459 116 L N -0.253 121.058 121.223 0.146 0.000 2.615 116 L HA 0.172 4.512 4.340 -0.000 0.000 0.284 116 L C 0.635 177.623 176.870 0.197 0.000 1.237 116 L CA -0.583 54.409 54.840 0.254 0.000 0.905 116 L CB -0.855 41.369 42.059 0.275 0.000 1.149 116 L HN 0.352 nan 8.230 nan 0.000 0.499 117 V N 3.965 123.928 119.914 0.082 0.000 2.313 117 V HA 0.220 4.340 4.120 -0.000 0.000 0.252 117 V C 0.559 176.624 176.094 -0.049 0.000 1.112 117 V CA -0.244 62.036 62.300 -0.033 0.000 0.984 117 V CB -0.090 31.672 31.823 -0.101 0.000 1.157 117 V HN 0.889 nan 8.190 nan 0.000 0.493 118 E N 0.000 120.236 120.200 0.061 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.443 56.400 0.072 0.000 0.976 118 E CB 0.000 29.747 29.700 0.078 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440