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 1vsp_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRHLKSGRKL NRHSSHRLAL YRNQAKSLLT HGRITTTVPK AKELRGFVDH DATA SEQUENCE LIHLAKRGDL HARRLVLRDL QDVKLVRKLF DEIAPRYRDR QGGYTRVLKL DATA SEQUENCE AERRRGDGAP LALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 R N 1.279 121.799 120.500 0.033 0.000 3.453 2 R HA -0.343 3.997 4.340 -0.000 0.000 0.550 2 R C 0.835 177.184 176.300 0.081 0.000 0.360 2 R CA 2.722 58.856 56.100 0.057 0.000 0.405 2 R CB -0.912 29.428 30.300 0.066 0.000 0.593 2 R HN 0.866 nan 8.270 nan 0.000 0.257 3 H N 0.484 119.555 119.070 0.002 0.000 2.422 3 H HA 0.457 5.013 4.556 -0.000 0.000 0.303 3 H C 0.619 175.948 175.328 0.002 0.000 1.033 3 H CA 1.147 57.196 56.048 0.002 0.000 1.335 3 H CB 0.573 30.335 29.762 0.002 0.000 1.458 3 H HN 0.224 nan 8.280 nan 0.000 0.556 4 L N -0.037 121.250 121.223 0.105 0.000 2.630 4 L HA 0.202 4.542 4.340 -0.000 0.000 0.258 4 L C 0.461 177.355 176.870 0.040 0.000 1.072 4 L CA -0.692 54.179 54.840 0.051 0.000 0.885 4 L CB 2.638 44.743 42.059 0.076 0.000 1.502 4 L HN -0.093 nan 8.230 nan 0.000 0.406 5 K N 0.414 120.829 120.400 0.026 0.000 2.867 5 K HA 0.119 4.439 4.320 -0.000 0.000 0.318 5 K C -0.239 176.375 176.600 0.024 0.000 1.081 5 K CA 0.913 57.212 56.287 0.021 0.000 1.275 5 K CB 0.044 32.553 32.500 0.015 0.000 1.472 5 K HN 0.812 nan 8.250 nan 0.000 0.514 6 S N -1.524 114.188 115.700 0.021 0.000 3.066 6 S HA -0.030 4.440 4.470 -0.000 0.000 0.845 6 S C -0.289 174.324 174.600 0.020 0.000 0.957 6 S CA 0.356 58.568 58.200 0.020 0.000 1.344 6 S CB -1.824 61.388 63.200 0.019 0.000 0.987 6 S HN 1.085 nan 8.310 nan 0.000 0.359 7 G N 2.267 111.080 108.800 0.022 0.000 2.635 7 G HA2 0.751 4.711 3.960 -0.000 0.000 0.194 7 G HA3 0.751 4.711 3.960 -0.000 0.000 0.194 7 G C -0.539 174.379 174.900 0.030 0.000 1.198 7 G CA -0.232 44.882 45.100 0.024 0.000 0.972 7 G HN 1.585 nan 8.290 nan 0.000 0.520 8 R N -0.426 120.095 120.500 0.036 0.000 2.462 8 R HA -0.104 4.236 4.340 -0.000 0.000 0.337 8 R C 0.367 176.701 176.300 0.056 0.000 1.006 8 R CA 1.120 57.250 56.100 0.050 0.000 0.677 8 R CB -1.457 28.878 30.300 0.058 0.000 2.024 8 R HN 0.939 nan 8.270 nan 0.000 0.458 9 K N 0.671 121.103 120.400 0.054 0.000 3.157 9 K HA 0.701 5.021 4.320 -0.000 0.000 0.309 9 K C -0.362 176.276 176.600 0.063 0.000 1.183 9 K CA -0.561 55.758 56.287 0.053 0.000 1.198 9 K CB 0.960 33.478 32.500 0.029 0.000 3.317 9 K HN 0.051 nan 8.250 nan 0.000 1.071 10 L N 0.831 122.082 121.223 0.047 0.000 0.600 10 L HA -0.135 4.205 4.340 -0.000 0.000 0.356 10 L C -1.446 175.450 176.870 0.044 0.000 1.038 10 L CA -0.495 54.374 54.840 0.048 0.000 1.223 10 L CB -0.411 41.686 42.059 0.063 0.000 0.038 10 L HN 0.663 nan 8.230 nan 0.000 0.092 11 N N 2.089 120.813 118.700 0.041 0.000 2.181 11 N HA 0.389 5.129 4.740 -0.000 0.000 0.251 11 N C 0.014 175.555 175.510 0.052 0.000 1.234 11 N CA 1.313 54.387 53.050 0.039 0.000 0.835 11 N CB 0.240 38.750 38.487 0.038 0.000 1.082 11 N HN 0.561 nan 8.380 nan 0.000 0.460 12 R N -0.755 119.778 120.500 0.054 0.000 4.999 12 R HA -0.144 4.196 4.340 -0.000 0.000 0.189 12 R C -1.355 174.998 176.300 0.089 0.000 0.821 12 R CA -0.562 55.591 56.100 0.088 0.000 0.929 12 R CB -0.443 29.915 30.300 0.097 0.000 1.391 12 R HN 0.775 nan 8.270 nan 0.000 0.510 13 H N 1.965 121.041 119.070 0.010 0.000 2.886 13 H HA 0.148 4.704 4.556 -0.000 0.000 0.329 13 H C 0.502 175.748 175.328 -0.136 0.000 1.044 13 H CA 1.493 57.483 56.048 -0.098 0.000 1.456 13 H CB 1.035 30.685 29.762 -0.187 0.000 1.464 13 H HN 0.578 nan 8.280 nan 0.000 0.573 14 S N 3.293 119.006 115.700 0.022 0.000 2.365 14 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 14 S C 2.268 176.861 174.600 -0.011 0.000 1.037 14 S CA 1.681 59.863 58.200 -0.030 0.000 1.060 14 S CB -0.363 62.779 63.200 -0.095 0.000 0.974 14 S HN 0.710 nan 8.310 nan 0.000 0.427 15 S N 1.220 116.983 115.700 0.106 0.000 2.419 15 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 15 S C 1.630 176.183 174.600 -0.079 0.000 1.019 15 S CA 1.283 59.473 58.200 -0.016 0.000 0.982 15 S CB -0.555 62.664 63.200 0.031 0.000 0.789 15 S HN 0.492 nan 8.310 nan 0.000 0.490 16 H N 1.435 120.417 119.070 -0.147 0.000 2.436 16 H HA 0.170 4.726 4.556 -0.000 0.000 0.294 16 H C 2.247 177.469 175.328 -0.178 0.000 1.048 16 H CA 0.852 56.770 56.048 -0.217 0.000 1.353 16 H CB -0.235 29.381 29.762 -0.243 0.000 1.414 16 H HN 0.372 nan 8.280 nan 0.000 0.536 17 R N 0.320 120.747 120.500 -0.121 0.000 2.097 17 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 17 R C 2.457 178.339 176.300 -0.696 0.000 1.135 17 R CA 1.469 57.307 56.100 -0.437 0.000 0.934 17 R CB -0.719 29.188 30.300 -0.656 0.000 0.846 17 R HN 0.217 nan 8.270 nan 0.000 0.431 18 L N 0.608 121.477 121.223 -0.590 0.000 1.990 18 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 18 L C 2.472 179.320 176.870 -0.038 0.000 1.072 18 L CA 1.886 56.531 54.840 -0.324 0.000 0.755 18 L CB -0.464 41.488 42.059 -0.179 0.000 0.889 18 L HN 0.282 nan 8.230 nan 0.000 0.432 19 A N -0.534 122.270 122.820 -0.028 0.000 1.978 19 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 19 A C 2.261 179.880 177.584 0.059 0.000 1.170 19 A CA 1.974 54.025 52.037 0.023 0.000 0.636 19 A CB -0.814 18.190 19.000 0.007 0.000 0.810 19 A HN 0.604 nan 8.150 nan 0.000 0.448 20 L N -2.053 119.212 121.223 0.070 0.000 2.095 20 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 20 L C 2.327 179.351 176.870 0.258 0.000 1.080 20 L CA 1.149 56.066 54.840 0.130 0.000 0.759 20 L CB -0.359 41.776 42.059 0.126 0.000 0.914 20 L HN 0.439 nan 8.230 nan 0.000 0.439 21 Y N 0.646 120.995 120.300 0.081 0.000 2.228 21 Y HA -0.318 4.232 4.550 -0.000 0.000 0.285 21 Y C 2.815 178.796 175.900 0.135 0.000 1.178 21 Y CA 1.599 59.781 58.100 0.136 0.000 1.202 21 Y CB -0.787 37.746 38.460 0.123 0.000 0.974 21 Y HN 0.303 nan 8.280 nan 0.000 0.527 22 R N 0.566 121.216 120.500 0.249 0.000 2.055 22 R HA -0.190 4.150 4.340 -0.000 0.000 0.228 22 R C 2.135 178.503 176.300 0.114 0.000 1.143 22 R CA 1.626 57.819 56.100 0.155 0.000 0.945 22 R CB -0.525 29.838 30.300 0.105 0.000 0.841 22 R HN 0.294 nan 8.270 nan 0.000 0.429 23 N N 0.452 119.214 118.700 0.102 0.000 2.184 23 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 23 N C 1.607 177.169 175.510 0.087 0.000 1.011 23 N CA 1.888 54.986 53.050 0.081 0.000 0.867 23 N CB -0.056 38.473 38.487 0.071 0.000 0.993 23 N HN 0.379 nan 8.380 nan 0.000 0.433 24 Q N 0.010 119.873 119.800 0.105 0.000 2.061 24 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 24 Q C 2.163 178.199 176.000 0.061 0.000 0.984 24 Q CA 1.618 57.470 55.803 0.081 0.000 0.846 24 Q CB -0.741 28.046 28.738 0.081 0.000 0.902 24 Q HN 0.560 nan 8.270 nan 0.000 0.421 25 A N 2.005 124.866 122.820 0.068 0.000 1.828 25 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 25 A C 2.170 179.772 177.584 0.029 0.000 1.203 25 A CA 1.970 54.030 52.037 0.038 0.000 0.614 25 A CB -0.786 18.247 19.000 0.054 0.000 0.844 25 A HN 0.354 nan 8.150 nan 0.000 0.445 26 K N -0.332 120.088 120.400 0.034 0.000 2.090 26 K HA -0.262 4.058 4.320 -0.000 0.000 0.218 26 K C 2.232 178.842 176.600 0.017 0.000 1.055 26 K CA 2.306 58.603 56.287 0.015 0.000 0.941 26 K CB -0.390 32.125 32.500 0.025 0.000 0.722 26 K HN 0.453 nan 8.250 nan 0.000 0.458 27 S N 1.292 117.042 115.700 0.083 0.000 2.363 27 S HA -0.172 4.298 4.470 -0.000 0.000 0.218 27 S C 1.420 176.151 174.600 0.218 0.000 1.035 27 S CA 1.640 59.971 58.200 0.217 0.000 1.043 27 S CB -0.538 62.787 63.200 0.209 0.000 0.986 27 S HN 0.498 nan 8.310 nan 0.000 0.423 28 L N 1.087 122.399 121.223 0.149 0.000 3.301 28 L HA 0.334 4.674 4.340 -0.000 0.000 0.269 28 L C 0.856 177.748 176.870 0.037 0.000 1.240 28 L CA 0.719 55.627 54.840 0.114 0.000 1.038 28 L CB -1.032 41.056 42.059 0.048 0.000 1.406 28 L HN 0.282 nan 8.230 nan 0.000 0.409 29 L N -1.714 119.502 121.223 -0.011 0.000 2.746 29 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 29 L C 2.197 178.995 176.870 -0.120 0.000 1.034 29 L CA 0.939 55.742 54.840 -0.062 0.000 0.922 29 L CB -0.054 41.968 42.059 -0.062 0.000 1.496 29 L HN 0.326 nan 8.230 nan 0.000 0.498 30 T N -2.573 111.817 114.554 -0.273 0.000 2.851 30 T HA -0.077 4.273 4.350 -0.000 0.000 0.262 30 T C 1.525 176.025 174.700 -0.333 0.000 1.043 30 T CA 1.634 63.516 62.100 -0.363 0.000 1.140 30 T CB -0.624 67.931 68.868 -0.521 0.000 0.872 30 T HN 0.579 nan 8.240 nan 0.000 0.446 31 H N 0.869 119.943 119.070 0.006 0.000 2.355 31 H HA 0.570 5.125 4.556 -0.000 0.000 0.312 31 H C 2.171 177.507 175.328 0.014 0.000 1.051 31 H CA 0.488 56.541 56.048 0.009 0.000 1.389 31 H CB -0.520 29.246 29.762 0.008 0.000 1.455 31 H HN 0.556 nan 8.280 nan 0.000 0.575 32 G N -0.126 108.785 108.800 0.184 0.000 2.278 32 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.210 32 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.210 32 G C 0.206 175.166 174.900 0.101 0.000 1.000 32 G CA -0.159 45.007 45.100 0.109 0.000 0.635 32 G HN 0.345 nan 8.290 nan 0.000 0.495 33 R N 0.724 121.288 120.500 0.107 0.000 2.468 33 R HA 0.582 4.922 4.340 -0.000 0.000 0.302 33 R C -0.290 176.007 176.300 -0.004 0.000 1.041 33 R CA -0.718 55.410 56.100 0.046 0.000 0.899 33 R CB 1.327 31.648 30.300 0.034 0.000 1.167 33 R HN 0.206 nan 8.270 nan 0.000 0.483 34 I N 0.325 120.892 120.570 -0.004 0.000 3.775 34 I HA 0.479 4.649 4.170 -0.000 0.000 0.272 34 I C 0.651 176.749 176.117 -0.031 0.000 1.292 34 I CA -0.957 60.319 61.300 -0.040 0.000 1.050 34 I CB 1.519 39.515 38.000 -0.007 0.000 1.422 34 I HN 0.326 nan 8.210 nan 0.000 0.561 35 T N 1.473 116.010 114.554 -0.029 0.000 3.170 35 T HA 0.553 4.903 4.350 -0.000 0.000 0.315 35 T C -0.913 173.783 174.700 -0.007 0.000 0.967 35 T CA -0.329 61.761 62.100 -0.018 0.000 1.024 35 T CB 0.249 69.103 68.868 -0.023 0.000 1.018 35 T HN 0.973 nan 8.240 nan 0.000 0.449 36 T N 1.370 115.924 114.554 0.000 0.000 2.912 36 T HA 0.677 5.027 4.350 -0.000 0.000 0.299 36 T C 0.614 175.322 174.700 0.013 0.000 1.052 36 T CA -0.215 61.892 62.100 0.010 0.000 0.996 36 T CB 1.260 70.136 68.868 0.014 0.000 1.070 36 T HN 0.885 nan 8.240 nan 0.000 0.465 37 T N 0.793 115.359 114.554 0.021 0.000 2.608 37 T HA 0.042 4.392 4.350 -0.000 0.000 0.368 37 T C 1.807 176.520 174.700 0.020 0.000 1.072 37 T CA 0.304 62.418 62.100 0.022 0.000 1.085 37 T CB -0.417 68.470 68.868 0.032 0.000 1.006 37 T HN 1.075 nan 8.240 nan 0.000 0.547 38 V N -0.221 119.705 119.914 0.020 0.000 2.222 38 V HA -0.018 4.102 4.120 -0.000 0.000 0.240 38 V C -0.226 175.882 176.094 0.023 0.000 1.040 38 V CA 1.119 63.430 62.300 0.018 0.000 0.988 38 V CB -2.613 29.219 31.823 0.016 0.000 0.633 38 V HN 0.694 nan 8.190 nan 0.000 0.452 39 P HA -0.167 nan 4.420 nan 0.000 0.216 39 P C 1.642 178.972 177.300 0.049 0.000 1.153 39 P CA 1.715 64.838 63.100 0.039 0.000 0.858 39 P CB -0.203 31.523 31.700 0.045 0.000 0.789 40 K N -0.821 119.613 120.400 0.057 0.000 2.286 40 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 40 K C 1.974 178.588 176.600 0.024 0.000 1.045 40 K CA 1.453 57.781 56.287 0.068 0.000 0.935 40 K CB -0.485 32.062 32.500 0.080 0.000 0.737 40 K HN 0.139 nan 8.250 nan 0.000 0.460 41 A N 1.670 124.497 122.820 0.012 0.000 1.861 41 A HA -0.114 4.206 4.320 -0.000 0.000 0.212 41 A C 2.047 179.621 177.584 -0.017 0.000 1.199 41 A CA 1.031 53.060 52.037 -0.013 0.000 0.613 41 A CB -0.256 18.739 19.000 -0.009 0.000 0.846 41 A HN 0.138 nan 8.150 nan 0.000 0.446 42 K N -0.230 120.171 120.400 0.002 0.000 2.147 42 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 42 K C 1.561 178.174 176.600 0.022 0.000 1.049 42 K CA 1.519 57.809 56.287 0.005 0.000 0.936 42 K CB -0.032 32.475 32.500 0.013 0.000 0.722 42 K HN 0.439 nan 8.250 nan 0.000 0.446 43 E N 0.893 121.120 120.200 0.046 0.000 2.112 43 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 43 E C 2.172 178.849 176.600 0.129 0.000 0.979 43 E CA 0.547 57.004 56.400 0.095 0.000 0.814 43 E CB -0.318 29.458 29.700 0.126 0.000 0.762 43 E HN 0.318 nan 8.360 nan 0.000 0.460 44 L N 0.890 122.136 121.223 0.039 0.000 1.961 44 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 44 L C 2.806 179.516 176.870 -0.267 0.000 1.072 44 L CA 1.650 56.451 54.840 -0.065 0.000 0.749 44 L CB -0.386 41.558 42.059 -0.191 0.000 0.889 44 L HN 0.118 nan 8.230 nan 0.000 0.432 45 R N -0.409 119.986 120.500 -0.176 0.000 2.316 45 R HA -0.337 4.003 4.340 -0.000 0.000 0.218 45 R C 1.851 178.036 176.300 -0.193 0.000 1.089 45 R CA 2.554 58.559 56.100 -0.157 0.000 0.737 45 R CB -1.462 28.796 30.300 -0.070 0.000 0.950 45 R HN 0.504 nan 8.270 nan 0.000 0.354 46 G N 0.358 109.103 108.800 -0.092 0.000 2.838 46 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.215 46 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.215 46 G C 1.355 176.233 174.900 -0.037 0.000 1.327 46 G CA 1.456 46.538 45.100 -0.031 0.000 0.802 46 G HN 0.666 nan 8.290 nan 0.000 0.658 47 F N 1.342 121.318 119.950 0.043 0.000 2.287 47 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 47 F C 2.325 178.223 175.800 0.163 0.000 1.069 47 F CA 1.170 59.250 58.000 0.133 0.000 1.372 47 F CB -1.035 38.050 39.000 0.141 0.000 1.056 47 F HN 0.038 nan 8.300 nan 0.000 0.523 48 V N 1.923 121.250 119.914 -0.979 0.000 2.214 48 V HA -0.372 3.748 4.120 -0.000 0.000 0.247 48 V C 2.322 178.351 176.094 -0.108 0.000 1.051 48 V CA 2.328 64.265 62.300 -0.604 0.000 1.003 48 V CB -1.057 30.457 31.823 -0.515 0.000 0.635 48 V HN 0.292 nan 8.190 nan 0.000 0.447 49 D N -1.025 119.379 120.400 0.005 0.000 2.157 49 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 49 D C 1.896 178.484 176.300 0.480 0.000 1.004 49 D CA 2.094 56.248 54.000 0.257 0.000 0.854 49 D CB -0.790 40.121 40.800 0.185 0.000 0.936 49 D HN 0.699 nan 8.370 nan 0.000 0.446 50 H N 0.510 119.751 119.070 0.284 0.000 2.385 50 H HA -0.225 4.331 4.556 -0.000 0.000 0.291 50 H C 2.284 177.632 175.328 0.033 0.000 1.073 50 H CA 2.152 58.362 56.048 0.270 0.000 1.142 50 H CB -0.084 29.805 29.762 0.212 0.000 1.377 50 H HN 0.130 nan 8.280 nan 0.000 0.567 51 L N 0.352 121.623 121.223 0.080 0.000 2.131 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 51 L C 2.310 179.147 176.870 -0.055 0.000 1.092 51 L CA 1.200 56.007 54.840 -0.054 0.000 0.759 51 L CB -0.924 41.161 42.059 0.043 0.000 0.903 51 L HN 0.318 nan 8.230 nan 0.000 0.435 52 I N 1.861 122.438 120.570 0.012 0.000 2.052 52 I HA -0.312 3.858 4.170 -0.000 0.000 0.235 52 I C 3.002 179.082 176.117 -0.062 0.000 1.046 52 I CA 2.389 63.649 61.300 -0.067 0.000 1.308 52 I CB -1.989 35.910 38.000 -0.169 0.000 1.031 52 I HN 0.589 nan 8.210 nan 0.000 0.395 53 H N 0.899 119.941 119.070 -0.047 0.000 2.521 53 H HA -0.015 4.541 4.556 -0.000 0.000 0.286 53 H C 1.900 177.176 175.328 -0.086 0.000 1.034 53 H CA 0.827 56.872 56.048 -0.004 0.000 1.278 53 H CB -0.525 29.364 29.762 0.211 0.000 1.386 53 H HN 0.236 nan 8.280 nan 0.000 0.567 54 L N 1.002 121.933 121.223 -0.486 0.000 2.307 54 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 54 L C 2.239 178.953 176.870 -0.261 0.000 1.099 54 L CA 1.149 55.711 54.840 -0.462 0.000 0.816 54 L CB -0.265 41.484 42.059 -0.516 0.000 0.952 54 L HN 0.368 nan 8.230 nan 0.000 0.455 55 A N 0.216 122.932 122.820 -0.173 0.000 2.734 55 A HA 0.167 4.487 4.320 -0.000 0.000 0.279 55 A C 1.241 178.665 177.584 -0.268 0.000 1.386 55 A CA 0.027 52.027 52.037 -0.062 0.000 0.987 55 A CB -0.768 18.307 19.000 0.124 0.000 1.041 55 A HN 0.462 nan 8.150 nan 0.000 0.569 56 K N -1.756 118.389 120.400 -0.425 0.000 2.586 56 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 56 K C 0.424 176.771 176.600 -0.421 0.000 1.170 56 K CA -0.548 55.481 56.287 -0.429 0.000 1.069 56 K CB 0.174 32.587 32.500 -0.146 0.000 0.944 56 K HN 0.083 nan 8.250 nan 0.000 0.572 57 R N 0.956 121.187 120.500 -0.449 0.000 2.236 57 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 57 R C 1.383 177.537 176.300 -0.242 0.000 1.036 57 R CA 1.301 57.245 56.100 -0.260 0.000 1.001 57 R CB -0.012 30.200 30.300 -0.146 0.000 0.896 57 R HN 0.615 nan 8.270 nan 0.000 0.464 58 G N 0.992 109.535 108.800 -0.430 0.000 2.729 58 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.216 58 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.216 58 G C 0.421 175.312 174.900 -0.015 0.000 1.252 58 G CA 0.604 45.588 45.100 -0.192 0.000 0.751 58 G HN 0.490 nan 8.290 nan 0.000 0.527 59 D N -0.126 120.268 120.400 -0.010 0.000 3.093 59 D HA 0.394 5.034 4.640 -0.000 0.000 0.206 59 D C 1.879 178.209 176.300 0.050 0.000 1.512 59 D CA 0.390 54.422 54.000 0.053 0.000 1.420 59 D CB -0.367 40.456 40.800 0.040 0.000 1.166 59 D HN 0.406 nan 8.370 nan 0.000 0.285 60 L N 0.788 122.029 121.223 0.029 0.000 1.842 60 L HA -0.019 4.321 4.340 -0.000 0.000 0.229 60 L C 2.388 179.285 176.870 0.044 0.000 1.096 60 L CA 1.406 56.262 54.840 0.027 0.000 0.859 60 L CB -1.317 40.755 42.059 0.020 0.000 0.897 60 L HN 0.229 nan 8.230 nan 0.000 0.445 61 H N -0.001 119.047 119.070 -0.037 0.000 2.337 61 H HA -0.309 4.247 4.556 -0.000 0.000 0.288 61 H C 1.888 177.184 175.328 -0.054 0.000 1.117 61 H CA 1.916 57.934 56.048 -0.050 0.000 1.205 61 H CB -0.304 29.416 29.762 -0.070 0.000 1.353 61 H HN 0.468 nan 8.280 nan 0.000 0.480 62 A N 1.544 124.402 122.820 0.064 0.000 1.953 62 A HA -0.275 4.045 4.320 -0.000 0.000 0.212 62 A C 2.589 180.293 177.584 0.199 0.000 1.250 62 A CA 2.305 54.338 52.037 -0.006 0.000 0.726 62 A CB -0.613 18.212 19.000 -0.292 0.000 0.837 62 A HN 0.346 nan 8.150 nan 0.000 0.481 63 R N -0.761 119.890 120.500 0.251 0.000 2.096 63 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 63 R C 2.300 178.659 176.300 0.099 0.000 1.127 63 R CA 1.441 57.658 56.100 0.194 0.000 0.968 63 R CB -1.004 29.389 30.300 0.155 0.000 0.861 63 R HN 0.707 nan 8.270 nan 0.000 0.440 64 R N 0.914 121.454 120.500 0.066 0.000 2.196 64 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 64 R C 0.981 177.288 176.300 0.012 0.000 1.121 64 R CA 2.488 58.597 56.100 0.015 0.000 0.930 64 R CB -0.219 30.058 30.300 -0.037 0.000 0.890 64 R HN 0.208 nan 8.270 nan 0.000 0.435 65 L N -1.100 120.138 121.223 0.025 0.000 3.066 65 L HA 0.261 4.601 4.340 -0.000 0.000 0.265 65 L C 1.016 177.908 176.870 0.038 0.000 1.232 65 L CA -0.252 54.600 54.840 0.020 0.000 1.031 65 L CB 0.774 42.834 42.059 0.001 0.000 1.379 65 L HN 0.070 nan 8.230 nan 0.000 0.563 66 V N -3.691 116.260 119.914 0.063 0.000 2.685 66 V HA 0.163 4.283 4.120 -0.000 0.000 0.244 66 V C 1.516 177.635 176.094 0.042 0.000 1.054 66 V CA 0.237 62.578 62.300 0.068 0.000 1.076 66 V CB -0.321 31.580 31.823 0.130 0.000 0.725 66 V HN 0.296 nan 8.190 nan 0.000 0.467 67 L N 2.439 123.683 121.223 0.034 0.000 3.163 67 L HA 0.135 4.475 4.340 -0.000 0.000 0.261 67 L C 1.884 178.760 176.870 0.011 0.000 1.313 67 L CA 1.221 56.069 54.840 0.014 0.000 1.111 67 L CB -1.478 40.587 42.059 0.010 0.000 1.511 67 L HN 0.643 nan 8.230 nan 0.000 0.419 68 R N -0.378 120.131 120.500 0.015 0.000 2.196 68 R HA 0.020 4.360 4.340 -0.000 0.000 0.186 68 R C 0.838 177.146 176.300 0.014 0.000 1.163 68 R CA 0.674 56.782 56.100 0.012 0.000 1.146 68 R CB 0.150 30.459 30.300 0.014 0.000 1.113 68 R HN 0.190 nan 8.270 nan 0.000 0.513 69 D N -0.028 120.384 120.400 0.021 0.000 2.449 69 D HA 0.222 4.862 4.640 -0.000 0.000 0.210 69 D C -0.108 176.209 176.300 0.028 0.000 1.094 69 D CA -0.125 53.890 54.000 0.025 0.000 0.846 69 D CB 0.480 41.300 40.800 0.035 0.000 1.003 69 D HN 0.121 nan 8.370 nan 0.000 0.504 70 L N 2.037 123.274 121.223 0.024 0.000 2.515 70 L HA 0.185 4.525 4.340 -0.000 0.000 0.281 70 L C 0.807 177.678 176.870 0.002 0.000 1.131 70 L CA 0.193 55.043 54.840 0.017 0.000 0.905 70 L CB 0.767 42.832 42.059 0.011 0.000 1.246 70 L HN 0.122 nan 8.230 nan 0.000 0.463 71 Q N 1.179 120.982 119.800 0.005 0.000 2.246 71 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 71 Q C -0.236 175.757 176.000 -0.012 0.000 0.883 71 Q CA 0.062 55.863 55.803 -0.003 0.000 0.952 71 Q CB 0.555 29.295 28.738 0.003 0.000 1.078 71 Q HN 0.492 nan 8.270 nan 0.000 0.493 72 D N 0.729 121.117 120.400 -0.019 0.000 2.634 72 D HA 0.048 4.688 4.640 -0.000 0.000 0.318 72 D C 0.758 177.028 176.300 -0.050 0.000 1.226 72 D CA -0.323 53.659 54.000 -0.030 0.000 0.899 72 D CB 0.738 41.523 40.800 -0.025 0.000 1.025 72 D HN -0.111 nan 8.370 nan 0.000 0.501 73 V N 2.814 122.694 119.914 -0.056 0.000 2.313 73 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 73 V C 2.125 178.158 176.094 -0.102 0.000 1.070 73 V CA 1.834 64.083 62.300 -0.084 0.000 1.057 73 V CB -0.140 31.639 31.823 -0.073 0.000 0.653 73 V HN 0.378 nan 8.190 nan 0.000 0.450 74 K N -0.353 120.002 120.400 -0.076 0.000 1.975 74 K HA -0.216 4.104 4.320 -0.000 0.000 0.230 74 K C 1.832 178.383 176.600 -0.081 0.000 1.044 74 K CA 2.228 58.471 56.287 -0.072 0.000 1.022 74 K CB -1.136 31.332 32.500 -0.053 0.000 0.739 74 K HN 0.441 nan 8.250 nan 0.000 0.446 75 L N 1.399 122.582 121.223 -0.068 0.000 2.633 75 L HA -0.093 4.247 4.340 -0.000 0.000 0.235 75 L C 2.136 178.961 176.870 -0.075 0.000 1.163 75 L CA 0.379 55.182 54.840 -0.062 0.000 0.859 75 L CB -0.261 41.766 42.059 -0.053 0.000 0.973 75 L HN -0.000 nan 8.230 nan 0.000 0.451 76 V N -0.669 119.179 119.914 -0.109 0.000 2.379 76 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 76 V C 2.505 178.400 176.094 -0.331 0.000 1.044 76 V CA 1.481 63.685 62.300 -0.159 0.000 1.036 76 V CB -0.467 31.259 31.823 -0.162 0.000 0.664 76 V HN 0.439 nan 8.190 nan 0.000 0.453 77 R N 0.363 120.665 120.500 -0.330 0.000 2.105 77 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 77 R C 2.253 178.445 176.300 -0.181 0.000 1.135 77 R CA 1.083 56.953 56.100 -0.384 0.000 0.967 77 R CB -0.344 29.827 30.300 -0.215 0.000 0.861 77 R HN 0.373 nan 8.270 nan 0.000 0.442 78 K N 0.876 121.226 120.400 -0.084 0.000 2.365 78 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 78 K C 1.881 178.523 176.600 0.071 0.000 1.045 78 K CA 0.667 56.957 56.287 0.006 0.000 0.962 78 K CB 0.027 32.523 32.500 -0.005 0.000 0.759 78 K HN 0.279 nan 8.250 nan 0.000 0.469 79 L N -0.212 121.052 121.223 0.069 0.000 2.549 79 L HA -0.077 4.263 4.340 -0.000 0.000 0.230 79 L C 1.729 178.867 176.870 0.447 0.000 1.162 79 L CA 1.020 55.968 54.840 0.181 0.000 0.834 79 L CB -0.341 41.820 42.059 0.169 0.000 0.947 79 L HN 0.119 nan 8.230 nan 0.000 0.452 80 F N -0.179 119.766 119.950 -0.010 0.000 2.514 80 F HA -0.042 4.485 4.527 -0.000 0.000 0.281 80 F C 1.986 177.796 175.800 0.017 0.000 1.060 80 F CA 0.263 58.264 58.000 0.003 0.000 1.397 80 F CB 0.308 39.308 39.000 0.001 0.000 1.129 80 F HN 0.188 nan 8.300 nan 0.000 0.620 81 D N -0.951 119.579 120.400 0.217 0.000 2.441 81 D HA -0.032 4.608 4.640 -0.000 0.000 0.210 81 D C 1.183 177.541 176.300 0.097 0.000 1.102 81 D CA 0.284 54.359 54.000 0.125 0.000 0.840 81 D CB 0.120 40.977 40.800 0.096 0.000 0.990 81 D HN 0.230 nan 8.370 nan 0.000 0.505 82 E N -0.560 119.706 120.200 0.110 0.000 2.453 82 E HA 0.173 4.523 4.350 -0.000 0.000 0.211 82 E C 1.380 178.082 176.600 0.169 0.000 0.897 82 E CA -0.002 56.460 56.400 0.103 0.000 1.063 82 E CB 0.385 30.130 29.700 0.074 0.000 1.080 82 E HN 0.114 nan 8.360 nan 0.000 0.512 83 I N 0.621 121.302 120.570 0.185 0.000 2.729 83 I HA 0.124 4.294 4.170 -0.000 0.000 0.256 83 I C 2.334 178.651 176.117 0.334 0.000 1.115 83 I CA 1.013 62.478 61.300 0.274 0.000 1.446 83 I CB -1.140 36.869 38.000 0.015 0.000 1.176 83 I HN 0.138 nan 8.210 nan 0.000 0.446 84 A N 2.441 125.358 122.820 0.162 0.000 1.849 84 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 84 A C 0.025 177.668 177.584 0.097 0.000 1.202 84 A CA 2.060 54.158 52.037 0.102 0.000 0.629 84 A CB -2.207 16.808 19.000 0.024 0.000 0.834 84 A HN 0.228 nan 8.150 nan 0.000 0.447 85 P HA -0.242 nan 4.420 nan 0.000 0.218 85 P C 1.405 178.696 177.300 -0.016 0.000 1.152 85 P CA 2.122 65.239 63.100 0.029 0.000 0.857 85 P CB -0.190 31.527 31.700 0.028 0.000 0.787 86 R N -2.379 118.082 120.500 -0.065 0.000 2.189 86 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 86 R C 0.287 176.350 176.300 -0.395 0.000 1.012 86 R CA 0.739 56.674 56.100 -0.274 0.000 1.015 86 R CB -0.479 29.559 30.300 -0.436 0.000 0.938 86 R HN 0.203 nan 8.270 nan 0.000 0.472 87 Y N 0.650 120.951 120.300 0.001 0.000 2.915 87 Y HA 0.505 5.054 4.550 -0.000 0.000 0.350 87 Y C 0.882 176.806 175.900 0.041 0.000 1.061 87 Y CA -0.851 57.249 58.100 -0.000 0.000 1.179 87 Y CB 0.879 39.150 38.460 -0.314 0.000 1.180 87 Y HN -0.073 nan 8.280 nan 0.000 0.605 88 R N 0.181 120.787 120.500 0.178 0.000 2.700 88 R HA 0.061 4.401 4.340 -0.000 0.000 0.151 88 R C 0.137 176.496 176.300 0.098 0.000 0.918 88 R CA 0.574 56.750 56.100 0.125 0.000 1.891 88 R CB 0.227 30.566 30.300 0.065 0.000 1.667 88 R HN 0.568 nan 8.270 nan 0.000 0.523 89 D N 0.488 120.932 120.400 0.072 0.000 2.317 89 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 89 D C 0.015 176.340 176.300 0.041 0.000 0.966 89 D CA 0.675 54.698 54.000 0.038 0.000 0.876 89 D CB 0.328 41.133 40.800 0.009 0.000 0.927 89 D HN -0.055 nan 8.370 nan 0.000 0.519 90 R N 0.986 121.548 120.500 0.103 0.000 2.312 90 R HA 0.422 4.762 4.340 -0.000 0.000 0.311 90 R C -0.374 175.914 176.300 -0.020 0.000 1.004 90 R CA -0.460 55.666 56.100 0.043 0.000 0.902 90 R CB 1.123 31.508 30.300 0.142 0.000 1.073 90 R HN -0.083 nan 8.270 nan 0.000 0.457 91 Q N 1.875 121.563 119.800 -0.186 0.000 2.533 91 Q HA 0.366 4.706 4.340 -0.000 0.000 0.251 91 Q C -0.218 175.573 176.000 -0.349 0.000 0.966 91 Q CA -0.273 55.392 55.803 -0.229 0.000 0.714 91 Q CB 2.103 30.789 28.738 -0.087 0.000 1.284 91 Q HN 1.055 nan 8.270 nan 0.000 0.478 92 G N 0.883 109.334 108.800 -0.581 0.000 2.198 92 G HA2 0.120 4.080 3.960 -0.000 0.000 0.057 92 G HA3 0.120 4.080 3.960 -0.000 0.000 0.057 92 G C -0.740 173.832 174.900 -0.546 0.000 0.803 92 G CA 0.008 44.830 45.100 -0.462 0.000 1.140 92 G HN 0.477 nan 8.290 nan 0.000 0.405 93 G N 0.519 109.062 108.800 -0.429 0.000 2.955 93 G HA2 0.578 4.538 3.960 -0.000 0.000 0.336 93 G HA3 0.578 4.538 3.960 -0.000 0.000 0.336 93 G C 0.359 175.127 174.900 -0.221 0.000 1.264 93 G CA -0.071 44.866 45.100 -0.272 0.000 1.096 93 G HN 0.420 nan 8.290 nan 0.000 0.486 94 Y N 1.863 122.154 120.300 -0.014 0.000 2.277 94 Y HA -0.018 4.532 4.550 -0.000 0.000 0.258 94 Y C 2.493 178.409 175.900 0.028 0.000 1.056 94 Y CA 0.982 59.110 58.100 0.048 0.000 1.057 94 Y CB -1.298 37.253 38.460 0.152 0.000 1.018 94 Y HN 0.480 nan 8.280 nan 0.000 0.471 95 T N 2.041 116.747 114.554 0.253 0.000 2.461 95 T HA -0.196 4.154 4.350 -0.000 0.000 0.206 95 T C 0.132 174.863 174.700 0.052 0.000 1.254 95 T CA -0.089 62.069 62.100 0.097 0.000 3.925 95 T CB -1.035 67.839 68.868 0.010 0.000 0.561 95 T HN 0.231 nan 8.240 nan 0.000 0.200 96 R N 0.835 121.373 120.500 0.063 0.000 2.861 96 R HA 0.471 4.811 4.340 -0.000 0.000 0.268 96 R C 0.035 176.342 176.300 0.013 0.000 1.027 96 R CA -0.266 55.853 56.100 0.031 0.000 1.163 96 R CB 0.441 30.762 30.300 0.035 0.000 1.060 96 R HN 0.502 nan 8.270 nan 0.000 0.483 97 V N 1.770 121.686 119.914 0.003 0.000 3.204 97 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 97 V C -0.773 175.319 176.094 -0.002 0.000 1.328 97 V CA -0.615 61.683 62.300 -0.003 0.000 1.035 97 V CB 2.367 34.182 31.823 -0.013 0.000 1.095 97 V HN 0.632 nan 8.190 nan 0.000 0.442 98 L N 0.861 122.083 121.223 -0.002 0.000 2.852 98 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 98 L C -0.780 176.090 176.870 -0.001 0.000 1.033 98 L CA -0.679 54.160 54.840 -0.002 0.000 1.029 98 L CB 1.637 43.696 42.059 -0.001 0.000 1.598 98 L HN 0.577 nan 8.230 nan 0.000 0.358 99 K N 0.570 120.970 120.400 -0.001 0.000 2.106 99 K HA 0.803 5.123 4.320 -0.000 0.000 0.246 99 K C -1.403 175.197 176.600 -0.000 0.000 0.987 99 K CA -0.430 55.857 56.287 0.000 0.000 0.904 99 K CB 1.160 33.660 32.500 0.001 0.000 1.071 99 K HN 0.461 nan 8.250 nan 0.000 0.453 100 L N 0.922 122.145 121.223 -0.000 0.000 2.171 100 L HA 0.532 4.872 4.340 -0.000 0.000 0.253 100 L C -0.166 176.704 176.870 -0.000 0.000 1.054 100 L CA -1.512 53.327 54.840 -0.001 0.000 0.927 100 L CB 1.044 43.102 42.059 -0.002 0.000 1.513 100 L HN 0.786 nan 8.230 nan 0.000 0.471 101 A N 0.521 123.341 122.820 -0.001 0.000 2.632 101 A HA -0.040 4.280 4.320 -0.000 0.000 0.229 101 A C 0.484 178.068 177.584 0.000 0.000 1.047 101 A CA 0.297 52.334 52.037 -0.001 0.000 0.754 101 A CB -0.290 18.709 19.000 -0.001 0.000 0.969 101 A HN 0.766 nan 8.150 nan 0.000 0.509 102 E N 1.234 121.434 120.200 0.001 0.000 2.653 102 E HA -0.157 4.193 4.350 -0.000 0.000 0.282 102 E C -0.109 176.493 176.600 0.002 0.000 1.160 102 E CA 0.125 56.526 56.400 0.002 0.000 1.079 102 E CB 0.303 30.004 29.700 0.001 0.000 1.089 102 E HN 0.587 nan 8.360 nan 0.000 0.472 103 R N 2.484 122.986 120.500 0.003 0.000 2.543 103 R HA -0.197 4.143 4.340 -0.000 0.000 0.280 103 R C 1.198 177.500 176.300 0.004 0.000 0.885 103 R CA 0.822 56.924 56.100 0.004 0.000 1.130 103 R CB -0.253 30.049 30.300 0.004 0.000 0.871 103 R HN 0.655 nan 8.270 nan 0.000 0.424 104 R N 2.342 122.845 120.500 0.005 0.000 2.087 104 R HA -0.251 4.089 4.340 -0.000 0.000 0.122 104 R C 1.243 177.545 176.300 0.004 0.000 0.504 104 R CA 2.213 58.315 56.100 0.005 0.000 1.601 104 R CB 0.152 30.456 30.300 0.006 0.000 0.464 104 R HN 0.613 nan 8.270 nan 0.000 0.674 105 R N -3.358 117.144 120.500 0.004 0.000 4.142 105 R HA 0.155 4.495 4.340 -0.000 0.000 0.135 105 R C 1.756 178.058 176.300 0.004 0.000 0.823 105 R CA 0.653 56.755 56.100 0.004 0.000 0.963 105 R CB -0.295 30.007 30.300 0.003 0.000 1.474 105 R HN 0.591 nan 8.270 nan 0.000 0.460 106 G N 0.586 109.389 108.800 0.005 0.000 3.126 106 G HA2 0.157 4.117 3.960 -0.000 0.000 0.224 106 G HA3 0.157 4.117 3.960 -0.000 0.000 0.224 106 G C -0.315 174.589 174.900 0.006 0.000 1.142 106 G CA 0.147 45.250 45.100 0.005 0.000 0.759 106 G HN 0.218 nan 8.290 nan 0.000 0.550 107 D N -1.443 118.961 120.400 0.007 0.000 3.322 107 D HA 0.473 5.113 4.640 -0.000 0.000 0.154 107 D C 1.082 177.387 176.300 0.008 0.000 1.217 107 D CA 0.547 54.552 54.000 0.008 0.000 1.523 107 D CB 0.262 41.068 40.800 0.010 0.000 1.353 107 D HN 0.081 nan 8.370 nan 0.000 0.208 108 G N -0.520 108.286 108.800 0.009 0.000 4.806 108 G HA2 0.443 4.403 3.960 -0.000 0.000 0.222 108 G HA3 0.443 4.403 3.960 -0.000 0.000 0.222 108 G C -0.818 174.088 174.900 0.010 0.000 0.789 108 G CA 0.110 45.215 45.100 0.008 0.000 1.154 108 G HN 0.476 nan 8.290 nan 0.000 0.693 109 A N 2.054 124.880 122.820 0.011 0.000 2.294 109 A HA 0.764 5.084 4.320 -0.000 0.000 0.316 109 A C -2.207 175.384 177.584 0.011 0.000 1.359 109 A CA -1.525 50.519 52.037 0.013 0.000 0.956 109 A CB 0.561 19.571 19.000 0.017 0.000 1.155 109 A HN 0.087 nan 8.150 nan 0.000 0.544 110 P HA 0.195 nan 4.420 nan 0.000 0.269 110 P C -0.270 177.034 177.300 0.007 0.000 1.252 110 P CA -0.117 62.987 63.100 0.006 0.000 0.780 110 P CB 0.526 32.229 31.700 0.005 0.000 0.829 111 L N 3.214 124.441 121.223 0.005 0.000 2.473 111 L HA 0.286 4.626 4.340 -0.000 0.000 0.265 111 L C 1.133 178.004 176.870 0.002 0.000 1.243 111 L CA 0.577 55.419 54.840 0.005 0.000 0.822 111 L CB -0.320 41.741 42.059 0.002 0.000 1.101 111 L HN 0.439 nan 8.230 nan 0.000 0.507 112 A N 1.521 124.342 122.820 0.000 0.000 2.342 112 A HA 0.494 4.814 4.320 -0.000 0.000 0.323 112 A C -0.689 176.893 177.584 -0.004 0.000 1.125 112 A CA -0.684 51.352 52.037 -0.002 0.000 0.785 112 A CB 0.801 19.799 19.000 -0.003 0.000 1.221 112 A HN 0.696 nan 8.150 nan 0.000 0.463 113 L N 3.338 124.560 121.223 -0.003 0.000 2.584 113 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 113 L C -1.000 175.870 176.870 0.000 0.000 1.195 113 L CA 0.106 54.945 54.840 -0.001 0.000 0.920 113 L CB 0.299 42.359 42.059 0.002 0.000 1.173 113 L HN 0.444 nan 8.230 nan 0.000 0.489 114 V N 6.139 126.054 119.914 0.002 0.000 2.378 114 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 114 V C -0.127 175.979 176.094 0.020 0.000 1.016 114 V CA -0.489 61.814 62.300 0.004 0.000 0.840 114 V CB 1.504 33.326 31.823 -0.001 0.000 0.994 114 V HN 0.893 nan 8.190 nan 0.000 0.431 115 E N 4.283 124.500 120.200 0.029 0.000 2.416 115 E HA 0.544 4.894 4.350 -0.000 0.000 0.273 115 E C 0.096 176.741 176.600 0.076 0.000 0.935 115 E CA -0.983 55.448 56.400 0.051 0.000 0.784 115 E CB 1.885 31.615 29.700 0.051 0.000 1.301 115 E HN 0.219 nan 8.360 nan 0.000 0.454 116 L N 0.855 122.145 121.223 0.111 0.000 2.042 116 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 116 L C 1.868 178.927 176.870 0.314 0.000 1.076 116 L CA 1.670 56.633 54.840 0.206 0.000 0.749 116 L CB -0.534 41.694 42.059 0.282 0.000 0.893 116 L HN 0.691 nan 8.230 nan 0.000 0.432 117 V N -2.596 117.435 119.914 0.194 0.000 0.354 117 V HA -0.285 3.835 4.120 -0.000 0.000 0.092 117 V C 0.810 176.950 176.094 0.077 0.000 2.827 117 V CA 1.223 63.613 62.300 0.150 0.000 3.859 117 V CB -0.641 31.317 31.823 0.224 0.000 1.103 117 V HN 0.503 nan 8.190 nan 0.000 1.163 118 E N 0.000 120.222 120.200 0.037 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 118 E CB 0.000 29.555 29.700 -0.242 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440