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 3i9c_1_0 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 0.000 176.246 176.300 -0.090 0.000 0.893 2 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 2 R CB 0.000 30.132 30.300 -0.280 0.000 0.687 3 H N 3.237 122.308 119.070 0.001 0.000 2.790 3 H HA 0.153 4.709 4.556 0.000 0.000 0.358 3 H C 0.485 175.814 175.328 0.001 0.000 1.103 3 H CA 0.996 57.045 56.048 0.001 0.000 1.426 3 H CB 0.594 30.356 29.762 0.001 0.000 1.424 3 H HN 0.391 nan 8.280 nan 0.000 0.599 4 L N 0.062 121.370 121.223 0.143 0.000 4.269 4 L HA -0.322 4.018 4.340 0.000 0.000 0.431 4 L C 0.195 177.095 176.870 0.049 0.000 1.139 4 L CA 1.315 56.198 54.840 0.071 0.000 0.982 4 L CB -1.387 40.705 42.059 0.055 0.000 1.915 4 L HN 0.672 nan 8.230 nan 0.000 1.015 5 K N -0.188 120.240 120.400 0.046 0.000 2.172 5 K HA 0.425 4.745 4.320 0.000 0.000 0.276 5 K C 0.433 177.048 176.600 0.025 0.000 1.013 5 K CA -0.159 56.145 56.287 0.029 0.000 0.913 5 K CB 1.894 34.405 32.500 0.019 0.000 1.055 5 K HN -0.034 nan 8.250 nan 0.000 0.461 6 S N 0.932 116.645 115.700 0.022 0.000 2.454 6 S HA 0.683 5.153 4.470 0.000 0.000 0.306 6 S C -0.630 173.986 174.600 0.026 0.000 1.100 6 S CA -0.290 57.924 58.200 0.023 0.000 1.087 6 S CB 1.143 64.356 63.200 0.020 0.000 1.019 6 S HN 0.845 nan 8.310 nan 0.000 0.480 7 G N 4.507 113.326 108.800 0.031 0.000 2.881 7 G HA2 -0.075 3.885 3.960 0.000 0.000 0.597 7 G HA3 -0.075 3.885 3.960 0.000 0.000 0.597 7 G C -0.707 174.216 174.900 0.038 0.000 1.188 7 G CA -1.115 44.011 45.100 0.043 0.000 1.218 7 G HN 0.757 nan 8.290 nan 0.000 0.544 8 R N 0.959 121.486 120.500 0.046 0.000 2.697 8 R HA 0.216 4.556 4.340 0.000 0.000 0.265 8 R C 1.367 177.684 176.300 0.027 0.000 1.009 8 R CA 0.844 56.965 56.100 0.035 0.000 1.099 8 R CB 0.609 30.935 30.300 0.043 0.000 0.965 8 R HN 0.644 nan 8.270 nan 0.000 0.428 9 K N 2.985 123.384 120.400 -0.001 0.000 2.514 9 K HA 0.113 4.433 4.320 0.000 0.000 0.207 9 K C -0.149 176.418 176.600 -0.055 0.000 1.035 9 K CA -0.203 56.065 56.287 -0.032 0.000 1.113 9 K CB 0.123 32.604 32.500 -0.031 0.000 0.846 9 K HN 0.483 nan 8.250 nan 0.000 0.491 10 L N 2.801 124.004 121.223 -0.032 0.000 5.090 10 L HA -0.257 4.083 4.340 0.000 0.000 0.471 10 L C -0.541 176.267 176.870 -0.103 0.000 1.241 10 L CA 0.550 55.361 54.840 -0.048 0.000 0.601 10 L CB -2.035 40.013 42.059 -0.019 0.000 1.240 10 L HN 0.550 nan 8.230 nan 0.000 0.641 11 N N 1.610 120.261 118.700 -0.081 0.000 2.730 11 N HA -0.230 4.510 4.740 0.000 0.000 0.266 11 N C 0.107 175.522 175.510 -0.158 0.000 0.949 11 N CA 0.683 53.679 53.050 -0.089 0.000 0.829 11 N CB -0.328 38.119 38.487 -0.066 0.000 0.916 11 N HN 0.578 nan 8.380 nan 0.000 0.558 12 R N -0.212 120.169 120.500 -0.198 0.000 2.626 12 R HA 0.217 4.557 4.340 0.000 0.000 0.274 12 R C -0.656 175.523 176.300 -0.202 0.000 1.031 12 R CA -0.912 54.985 56.100 -0.337 0.000 0.898 12 R CB 1.270 31.212 30.300 -0.597 0.000 1.222 12 R HN 0.313 nan 8.270 nan 0.000 0.455 13 H N -0.416 118.622 119.070 -0.053 0.000 2.551 13 H HA 0.182 4.738 4.556 0.000 0.000 0.358 13 H C 1.182 176.494 175.328 -0.027 0.000 1.151 13 H CA -0.085 55.948 56.048 -0.024 0.000 1.374 13 H CB 0.966 30.732 29.762 0.007 0.000 1.473 13 H HN 0.690 nan 8.280 nan 0.000 0.574 14 S N 1.515 117.272 115.700 0.094 0.000 2.420 14 S HA -0.412 4.058 4.470 0.000 0.000 0.278 14 S C 2.324 176.923 174.600 -0.002 0.000 1.111 14 S CA 2.333 60.545 58.200 0.020 0.000 1.315 14 S CB -1.478 61.751 63.200 0.048 0.000 1.226 14 S HN 0.809 nan 8.310 nan 0.000 0.444 15 S N 1.250 117.034 115.700 0.140 0.000 2.378 15 S HA -0.329 4.141 4.470 0.000 0.000 0.229 15 S C 1.991 176.564 174.600 -0.045 0.000 1.052 15 S CA 1.987 60.242 58.200 0.092 0.000 1.084 15 S CB -1.066 62.276 63.200 0.237 0.000 0.950 15 S HN 0.755 nan 8.310 nan 0.000 0.440 16 H N 1.556 120.388 119.070 -0.397 0.000 2.269 16 H HA -0.011 4.545 4.556 0.000 0.000 0.299 16 H C 2.406 177.517 175.328 -0.361 0.000 1.058 16 H CA 2.339 58.111 56.048 -0.461 0.000 1.246 16 H CB -0.952 28.305 29.762 -0.841 0.000 1.376 16 H HN 0.465 nan 8.280 nan 0.000 0.503 17 R N 0.321 120.667 120.500 -0.256 0.000 2.228 17 R HA -0.141 4.199 4.340 0.000 0.000 0.259 17 R C 2.445 178.358 176.300 -0.644 0.000 1.183 17 R CA 1.657 57.501 56.100 -0.427 0.000 1.002 17 R CB -0.333 29.722 30.300 -0.409 0.000 0.879 17 R HN 0.364 nan 8.270 nan 0.000 0.467 18 L N -0.341 120.632 121.223 -0.417 0.000 2.062 18 L HA 0.069 4.409 4.340 0.000 0.000 0.202 18 L C 2.185 178.912 176.870 -0.239 0.000 1.079 18 L CA 2.003 56.605 54.840 -0.397 0.000 0.755 18 L CB -1.397 40.545 42.059 -0.194 0.000 0.913 18 L HN 0.320 nan 8.230 nan 0.000 0.445 19 A N 0.403 123.153 122.820 -0.117 0.000 1.997 19 A HA -0.275 4.045 4.320 0.000 0.000 0.221 19 A C 2.197 179.776 177.584 -0.010 0.000 1.172 19 A CA 2.035 54.047 52.037 -0.043 0.000 0.645 19 A CB -0.889 18.079 19.000 -0.053 0.000 0.813 19 A HN 0.562 nan 8.150 nan 0.000 0.454 20 L N -0.949 120.260 121.223 -0.023 0.000 1.970 20 L HA -0.178 4.162 4.340 0.000 0.000 0.212 20 L C 2.343 179.298 176.870 0.143 0.000 1.071 20 L CA 2.122 57.001 54.840 0.064 0.000 0.751 20 L CB -1.154 40.929 42.059 0.040 0.000 0.889 20 L HN 0.551 nan 8.230 nan 0.000 0.432 21 Y N -0.177 120.002 120.300 -0.201 0.000 2.102 21 Y HA -0.349 4.201 4.550 0.000 0.000 0.280 21 Y C 2.751 178.576 175.900 -0.125 0.000 1.178 21 Y CA 1.187 59.065 58.100 -0.369 0.000 1.146 21 Y CB -0.321 37.541 38.460 -0.997 0.000 0.968 21 Y HN 0.272 nan 8.280 nan 0.000 0.504 22 R N 0.438 121.021 120.500 0.138 0.000 2.080 22 R HA -0.197 4.143 4.340 0.000 0.000 0.236 22 R C 1.697 178.114 176.300 0.195 0.000 1.137 22 R CA 1.903 58.166 56.100 0.273 0.000 0.943 22 R CB -0.688 29.721 30.300 0.182 0.000 0.846 22 R HN 0.578 nan 8.270 nan 0.000 0.431 23 N N 0.269 119.045 118.700 0.127 0.000 2.453 23 N HA -0.128 4.612 4.740 0.000 0.000 0.183 23 N C 1.776 177.348 175.510 0.104 0.000 1.041 23 N CA 0.478 53.587 53.050 0.098 0.000 0.900 23 N CB 0.079 38.609 38.487 0.071 0.000 0.961 23 N HN 0.381 nan 8.380 nan 0.000 0.443 24 Q N 0.810 120.684 119.800 0.124 0.000 2.061 24 Q HA 0.073 4.413 4.340 0.000 0.000 0.195 24 Q C 2.303 178.376 176.000 0.121 0.000 0.967 24 Q CA 0.804 56.673 55.803 0.109 0.000 0.829 24 Q CB -0.085 28.706 28.738 0.089 0.000 0.900 24 Q HN 0.328 nan 8.270 nan 0.000 0.450 25 A N 1.637 124.564 122.820 0.179 0.000 1.978 25 A HA -0.220 4.100 4.320 0.000 0.000 0.220 25 A C 1.939 179.584 177.584 0.102 0.000 1.170 25 A CA 1.543 53.684 52.037 0.173 0.000 0.636 25 A CB -0.298 18.880 19.000 0.297 0.000 0.810 25 A HN 0.176 nan 8.150 nan 0.000 0.448 26 K N -0.468 119.993 120.400 0.101 0.000 2.097 26 K HA -0.033 4.287 4.320 0.000 0.000 0.205 26 K C 2.278 178.885 176.600 0.011 0.000 1.050 26 K CA 1.371 57.687 56.287 0.049 0.000 0.938 26 K CB -0.081 32.449 32.500 0.050 0.000 0.718 26 K HN 0.441 nan 8.250 nan 0.000 0.442 27 S N 1.115 116.837 115.700 0.036 0.000 2.377 27 S HA -0.010 4.460 4.470 0.000 0.000 0.223 27 S C 1.587 176.201 174.600 0.023 0.000 1.030 27 S CA 0.411 58.623 58.200 0.021 0.000 0.970 27 S CB -0.077 63.201 63.200 0.130 0.000 0.830 27 S HN 0.233 nan 8.310 nan 0.000 0.473 28 L N 1.154 122.417 121.223 0.066 0.000 2.187 28 L HA 0.020 4.360 4.340 0.000 0.000 0.213 28 L C 0.795 177.690 176.870 0.042 0.000 1.100 28 L CA 1.541 56.424 54.840 0.073 0.000 0.765 28 L CB -0.717 41.386 42.059 0.072 0.000 0.904 28 L HN 0.270 nan 8.230 nan 0.000 0.437 29 L N -0.574 120.656 121.223 0.013 0.000 2.737 29 L HA 0.113 4.453 4.340 0.000 0.000 0.236 29 L C 1.361 178.200 176.870 -0.052 0.000 1.219 29 L CA 0.527 55.367 54.840 0.001 0.000 1.021 29 L CB -0.206 41.857 42.059 0.007 0.000 1.291 29 L HN 0.092 nan 8.230 nan 0.000 0.470 30 T N -3.311 111.166 114.554 -0.128 0.000 3.168 30 T HA 0.148 4.498 4.350 0.000 0.000 0.261 30 T C 1.330 175.843 174.700 -0.312 0.000 0.931 30 T CA 0.067 61.994 62.100 -0.289 0.000 0.949 30 T CB 0.253 68.802 68.868 -0.532 0.000 1.229 30 T HN 0.210 nan 8.240 nan 0.000 0.504 31 H N 0.001 119.092 119.070 0.035 0.000 2.885 31 H HA 0.394 4.950 4.556 0.000 0.000 0.260 31 H C 2.084 177.434 175.328 0.037 0.000 0.985 31 H CA 0.825 56.892 56.048 0.032 0.000 1.210 31 H CB 0.629 30.408 29.762 0.029 0.000 1.466 31 H HN 0.512 nan 8.280 nan 0.000 0.493 32 G N 1.550 110.430 108.800 0.132 0.000 2.507 32 G HA2 -0.334 3.626 3.960 0.000 0.000 0.240 32 G HA3 -0.334 3.626 3.960 0.000 0.000 0.240 32 G C 0.542 175.503 174.900 0.101 0.000 1.119 32 G CA 0.398 45.562 45.100 0.106 0.000 0.664 32 G HN 0.394 nan 8.290 nan 0.000 0.516 33 R N -0.063 120.502 120.500 0.109 0.000 2.480 33 R HA 0.751 5.091 4.340 0.000 0.000 0.306 33 R C -0.836 175.511 176.300 0.079 0.000 0.958 33 R CA -0.777 55.369 56.100 0.077 0.000 0.861 33 R CB 1.828 32.160 30.300 0.054 0.000 1.171 33 R HN 0.175 nan 8.270 nan 0.000 0.445 34 I N 1.406 122.013 120.570 0.062 0.000 2.769 34 I HA 0.334 4.504 4.170 0.000 0.000 0.298 34 I C -0.430 175.707 176.117 0.033 0.000 1.128 34 I CA -0.568 60.766 61.300 0.055 0.000 1.031 34 I CB 2.685 40.730 38.000 0.076 0.000 1.235 34 I HN 0.567 nan 8.210 nan 0.000 0.423 35 T N 4.167 118.735 114.554 0.022 0.000 2.791 35 T HA 0.668 5.018 4.350 0.000 0.000 0.288 35 T C 0.179 174.889 174.700 0.016 0.000 0.999 35 T CA -0.449 61.660 62.100 0.015 0.000 0.952 35 T CB 1.429 70.301 68.868 0.006 0.000 0.938 35 T HN 0.846 nan 8.240 nan 0.000 0.444 36 T N -0.276 114.287 114.554 0.015 0.000 2.572 36 T HA 0.540 4.890 4.350 0.000 0.000 0.274 36 T C -0.153 174.552 174.700 0.008 0.000 0.949 36 T CA -0.738 61.370 62.100 0.014 0.000 1.126 36 T CB 0.708 69.586 68.868 0.017 0.000 1.478 36 T HN 0.282 nan 8.240 nan 0.000 0.492 37 T N 1.583 116.141 114.554 0.007 0.000 2.884 37 T HA 0.315 4.665 4.350 0.000 0.000 0.298 37 T C 1.805 176.505 174.700 -0.000 0.000 0.998 37 T CA -0.351 61.750 62.100 0.003 0.000 1.124 37 T CB 1.083 69.953 68.868 0.003 0.000 0.931 37 T HN 0.514 nan 8.240 nan 0.000 0.531 38 V N 5.382 125.296 119.914 -0.001 0.000 2.278 38 V HA -0.173 3.947 4.120 0.000 0.000 0.251 38 V C -0.700 175.390 176.094 -0.007 0.000 1.062 38 V CA 1.870 64.169 62.300 -0.002 0.000 1.038 38 V CB -1.457 30.366 31.823 -0.001 0.000 0.646 38 V HN 0.736 nan 8.190 nan 0.000 0.447 39 P HA -0.071 nan 4.420 nan 0.000 0.215 39 P C 1.587 178.877 177.300 -0.016 0.000 1.157 39 P CA 1.105 64.201 63.100 -0.007 0.000 0.856 39 P CB -0.111 31.589 31.700 -0.001 0.000 0.786 40 K N -0.588 119.808 120.400 -0.007 0.000 2.366 40 K HA -0.128 4.192 4.320 0.000 0.000 0.202 40 K C 1.741 178.315 176.600 -0.044 0.000 1.045 40 K CA 1.400 57.682 56.287 -0.010 0.000 0.934 40 K CB -0.374 32.131 32.500 0.009 0.000 0.746 40 K HN 0.130 nan 8.250 nan 0.000 0.470 41 A N 1.231 124.031 122.820 -0.034 0.000 1.909 41 A HA -0.015 4.305 4.320 0.000 0.000 0.210 41 A C 1.689 179.244 177.584 -0.049 0.000 1.273 41 A CA 0.398 52.414 52.037 -0.035 0.000 0.654 41 A CB -0.107 18.886 19.000 -0.013 0.000 0.945 41 A HN 0.062 nan 8.150 nan 0.000 0.471 42 K N -0.232 120.148 120.400 -0.034 0.000 2.293 42 K HA -0.229 4.091 4.320 0.000 0.000 0.204 42 K C 1.797 178.366 176.600 -0.052 0.000 1.045 42 K CA 1.742 58.011 56.287 -0.030 0.000 0.933 42 K CB 0.003 32.492 32.500 -0.017 0.000 0.736 42 K HN 0.566 nan 8.250 nan 0.000 0.463 43 E N 0.593 120.735 120.200 -0.096 0.000 2.166 43 E HA -0.032 4.318 4.350 0.000 0.000 0.192 43 E C 1.705 178.127 176.600 -0.297 0.000 0.967 43 E CA 0.137 56.432 56.400 -0.175 0.000 0.840 43 E CB 0.014 29.597 29.700 -0.196 0.000 0.795 43 E HN 0.051 nan 8.360 nan 0.000 0.470 44 L N 1.918 122.979 121.223 -0.271 0.000 2.127 44 L HA -0.180 4.160 4.340 0.000 0.000 0.211 44 L C 2.053 178.897 176.870 -0.042 0.000 1.089 44 L CA 2.048 56.760 54.840 -0.214 0.000 0.757 44 L CB -0.798 41.194 42.059 -0.111 0.000 0.899 44 L HN 0.243 nan 8.230 nan 0.000 0.434 45 R N -0.373 120.110 120.500 -0.027 0.000 2.082 45 R HA -0.117 4.223 4.340 0.000 0.000 0.228 45 R C 2.260 178.585 176.300 0.042 0.000 1.140 45 R CA 1.433 57.541 56.100 0.014 0.000 0.920 45 R CB -1.753 28.552 30.300 0.008 0.000 0.828 45 R HN 0.257 nan 8.270 nan 0.000 0.430 46 G N 0.815 109.638 108.800 0.039 0.000 2.596 46 G HA2 -0.364 3.596 3.960 0.000 0.000 0.223 46 G HA3 -0.364 3.596 3.960 0.000 0.000 0.223 46 G C 1.278 176.249 174.900 0.119 0.000 1.120 46 G CA 1.111 46.249 45.100 0.064 0.000 0.752 46 G HN 0.421 nan 8.290 nan 0.000 0.596 47 F N 0.941 120.871 119.950 -0.032 0.000 2.146 47 F HA 0.004 4.531 4.527 0.000 0.000 0.298 47 F C 2.622 178.431 175.800 0.015 0.000 1.096 47 F CA 1.312 59.317 58.000 0.009 0.000 1.275 47 F CB -0.166 38.803 39.000 -0.050 0.000 1.008 47 F HN 0.014 nan 8.300 nan 0.000 0.480 48 V N -0.031 119.888 119.914 0.008 0.000 2.591 48 V HA -0.203 3.917 4.120 0.000 0.000 0.249 48 V C 1.871 177.889 176.094 -0.128 0.000 1.053 48 V CA 1.795 64.034 62.300 -0.101 0.000 1.068 48 V CB -0.651 31.174 31.823 0.003 0.000 0.689 48 V HN 0.215 nan 8.190 nan 0.000 0.462 49 D N -0.184 120.184 120.400 -0.054 0.000 2.095 49 D HA -0.230 4.410 4.640 0.000 0.000 0.192 49 D C 2.150 178.362 176.300 -0.146 0.000 0.990 49 D CA 1.819 55.780 54.000 -0.065 0.000 0.836 49 D CB -0.299 40.533 40.800 0.054 0.000 0.979 49 D HN 0.552 nan 8.370 nan 0.000 0.447 50 H N 0.050 119.015 119.070 -0.175 0.000 2.460 50 H HA -0.034 4.522 4.556 0.000 0.000 0.297 50 H C 2.003 177.199 175.328 -0.219 0.000 1.103 50 H CA 1.062 56.997 56.048 -0.189 0.000 1.292 50 H CB -0.434 29.244 29.762 -0.140 0.000 1.376 50 H HN 0.158 nan 8.280 nan 0.000 0.531 51 L N -0.627 120.382 121.223 -0.357 0.000 2.156 51 L HA -0.122 4.218 4.340 0.000 0.000 0.208 51 L C 1.782 178.477 176.870 -0.292 0.000 1.095 51 L CA 0.488 55.089 54.840 -0.399 0.000 0.770 51 L CB -0.114 41.703 42.059 -0.404 0.000 0.914 51 L HN 0.307 nan 8.230 nan 0.000 0.439 52 I N -0.826 119.557 120.570 -0.312 0.000 2.141 52 I HA -0.290 3.880 4.170 0.000 0.000 0.236 52 I C 2.510 178.376 176.117 -0.418 0.000 1.071 52 I CA 1.358 62.443 61.300 -0.358 0.000 1.345 52 I CB -1.668 36.013 38.000 -0.532 0.000 1.066 52 I HN 0.366 nan 8.210 nan 0.000 0.406 53 H N 1.191 119.850 119.070 -0.685 0.000 2.426 53 H HA -0.210 4.346 4.556 0.000 0.000 0.298 53 H C 2.109 177.260 175.328 -0.296 0.000 1.107 53 H CA 1.600 57.348 56.048 -0.500 0.000 1.298 53 H CB -0.148 29.382 29.762 -0.387 0.000 1.377 53 H HN 0.144 nan 8.280 nan 0.000 0.519 54 L N 0.817 121.981 121.223 -0.098 0.000 2.093 54 L HA -0.014 4.326 4.340 0.000 0.000 0.208 54 L C 2.672 179.408 176.870 -0.224 0.000 1.085 54 L CA 1.747 56.522 54.840 -0.108 0.000 0.755 54 L CB -0.957 40.944 42.059 -0.262 0.000 0.904 54 L HN 0.295 nan 8.230 nan 0.000 0.435 55 A N -1.305 121.293 122.820 -0.371 0.000 2.067 55 A HA -0.166 4.154 4.320 0.000 0.000 0.219 55 A C 2.156 179.243 177.584 -0.829 0.000 1.158 55 A CA 1.161 52.663 52.037 -0.891 0.000 0.661 55 A CB -0.467 18.168 19.000 -0.609 0.000 0.801 55 A HN 0.425 nan 8.150 nan 0.000 0.452 56 K N -0.500 119.616 120.400 -0.472 0.000 2.551 56 K HA 0.068 4.388 4.320 0.000 0.000 0.192 56 K C 1.393 177.816 176.600 -0.295 0.000 1.027 56 K CA 0.191 56.264 56.287 -0.358 0.000 1.059 56 K CB 0.036 32.338 32.500 -0.330 0.000 0.831 56 K HN 0.412 nan 8.250 nan 0.000 0.508 57 R N -1.242 119.088 120.500 -0.284 0.000 2.282 57 R HA 0.086 4.426 4.340 0.000 0.000 0.195 57 R C 1.450 177.681 176.300 -0.116 0.000 0.909 57 R CA 0.605 56.621 56.100 -0.141 0.000 1.039 57 R CB 0.534 30.805 30.300 -0.048 0.000 1.015 57 R HN 0.279 nan 8.270 nan 0.000 0.513 58 G N 2.731 111.380 108.800 -0.252 0.000 2.448 58 G HA2 -0.389 3.571 3.960 0.000 0.000 0.257 58 G HA3 -0.389 3.571 3.960 0.000 0.000 0.257 58 G C 0.153 175.169 174.900 0.193 0.000 0.997 58 G CA 1.162 46.213 45.100 -0.082 0.000 0.635 58 G HN 0.583 nan 8.290 nan 0.000 0.556 59 D N 1.293 121.769 120.400 0.127 0.000 2.525 59 D HA 0.139 4.779 4.640 0.000 0.000 0.235 59 D C 1.613 178.035 176.300 0.204 0.000 1.137 59 D CA 0.094 54.182 54.000 0.148 0.000 0.868 59 D CB 0.757 41.629 40.800 0.118 0.000 1.180 59 D HN 0.299 nan 8.370 nan 0.000 0.465 60 L N 2.545 123.857 121.223 0.149 0.000 2.123 60 L HA -0.305 4.035 4.340 0.000 0.000 0.217 60 L C 2.162 179.109 176.870 0.129 0.000 1.081 60 L CA 2.033 56.939 54.840 0.109 0.000 0.772 60 L CB -0.977 41.127 42.059 0.075 0.000 0.890 60 L HN 0.706 nan 8.230 nan 0.000 0.437 61 H N -0.652 118.452 119.070 0.057 0.000 2.253 61 H HA -0.207 4.349 4.556 0.000 0.000 0.296 61 H C 2.041 177.410 175.328 0.068 0.000 1.067 61 H CA 1.682 57.759 56.048 0.048 0.000 1.245 61 H CB 0.047 29.836 29.762 0.045 0.000 1.364 61 H HN 0.487 nan 8.280 nan 0.000 0.494 62 A N 1.351 124.235 122.820 0.106 0.000 1.971 62 A HA -0.283 4.037 4.320 0.000 0.000 0.222 62 A C 2.503 180.180 177.584 0.155 0.000 1.182 62 A CA 2.056 54.150 52.037 0.095 0.000 0.649 62 A CB -0.850 18.253 19.000 0.172 0.000 0.818 62 A HN 0.543 nan 8.150 nan 0.000 0.458 63 R N -1.105 119.483 120.500 0.147 0.000 2.075 63 R HA -0.141 4.199 4.340 0.000 0.000 0.230 63 R C 2.411 178.612 176.300 -0.165 0.000 1.140 63 R CA 1.308 57.294 56.100 -0.191 0.000 0.928 63 R CB -0.307 29.819 30.300 -0.290 0.000 0.834 63 R HN 0.362 nan 8.270 nan 0.000 0.429 64 R N 0.375 120.803 120.500 -0.119 0.000 2.165 64 R HA -0.206 4.134 4.340 0.000 0.000 0.254 64 R C 2.190 178.409 176.300 -0.134 0.000 1.153 64 R CA 1.402 57.434 56.100 -0.114 0.000 0.971 64 R CB -0.874 29.377 30.300 -0.081 0.000 0.878 64 R HN 0.257 nan 8.270 nan 0.000 0.449 65 L N -0.341 120.774 121.223 -0.179 0.000 2.007 65 L HA -0.072 4.268 4.340 0.000 0.000 0.205 65 L C 2.530 179.334 176.870 -0.111 0.000 1.073 65 L CA 1.143 55.888 54.840 -0.159 0.000 0.744 65 L CB -1.138 40.791 42.059 -0.216 0.000 0.898 65 L HN -0.121 nan 8.230 nan 0.000 0.435 66 V N -0.133 119.724 119.914 -0.095 0.000 2.546 66 V HA -0.270 3.850 4.120 0.000 0.000 0.254 66 V C 2.419 178.457 176.094 -0.092 0.000 1.076 66 V CA 1.004 63.253 62.300 -0.084 0.000 1.087 66 V CB -0.555 31.284 31.823 0.027 0.000 0.674 66 V HN 0.349 nan 8.190 nan 0.000 0.470 67 L N -0.097 121.058 121.223 -0.113 0.000 2.362 67 L HA -0.076 4.264 4.340 0.000 0.000 0.219 67 L C 2.534 179.369 176.870 -0.059 0.000 1.134 67 L CA 1.655 56.433 54.840 -0.102 0.000 0.807 67 L CB -0.882 41.105 42.059 -0.120 0.000 0.927 67 L HN 0.367 nan 8.230 nan 0.000 0.447 68 R N -0.272 120.199 120.500 -0.049 0.000 2.066 68 R HA -0.102 4.238 4.340 0.000 0.000 0.232 68 R C 0.355 176.666 176.300 0.018 0.000 1.131 68 R CA 1.248 57.340 56.100 -0.015 0.000 0.955 68 R CB -0.001 30.293 30.300 -0.009 0.000 0.851 68 R HN 0.309 nan 8.270 nan 0.000 0.432 69 D N -0.177 120.236 120.400 0.022 0.000 2.894 69 D HA 0.189 4.829 4.640 0.000 0.000 0.248 69 D C 0.767 177.105 176.300 0.062 0.000 1.291 69 D CA 0.262 54.315 54.000 0.089 0.000 0.840 69 D CB 0.559 41.444 40.800 0.140 0.000 1.044 69 D HN 0.181 nan 8.370 nan 0.000 0.484 70 L N -1.613 119.625 121.223 0.024 0.000 1.978 70 L HA -0.036 4.304 4.340 0.000 0.000 0.210 70 L C 0.860 177.729 176.870 -0.002 0.000 1.184 70 L CA -0.041 54.805 54.840 0.011 0.000 1.208 70 L CB 0.444 42.491 42.059 -0.020 0.000 2.497 70 L HN -0.174 nan 8.230 nan 0.000 0.519 71 Q N 0.141 119.930 119.800 -0.019 0.000 2.604 71 Q HA -0.264 4.076 4.340 0.000 0.000 0.160 71 Q C 0.150 176.130 176.000 -0.033 0.000 1.724 71 Q CA 1.989 57.779 55.803 -0.023 0.000 1.083 71 Q CB -1.088 27.646 28.738 -0.008 0.000 1.016 71 Q HN 0.413 nan 8.270 nan 0.000 0.939 72 D N -0.009 120.371 120.400 -0.033 0.000 2.374 72 D HA 0.231 4.871 4.640 0.000 0.000 0.240 72 D C 1.076 177.341 176.300 -0.057 0.000 1.229 72 D CA 0.345 54.322 54.000 -0.038 0.000 0.895 72 D CB 0.849 41.632 40.800 -0.029 0.000 1.046 72 D HN 0.073 nan 8.370 nan 0.000 0.498 73 V N 4.418 124.296 119.914 -0.061 0.000 2.324 73 V HA -0.303 3.817 4.120 0.000 0.000 0.250 73 V C 2.374 178.424 176.094 -0.073 0.000 1.060 73 V CA 1.692 63.944 62.300 -0.080 0.000 1.042 73 V CB -0.479 31.304 31.823 -0.067 0.000 0.650 73 V HN 0.488 nan 8.190 nan 0.000 0.450 74 K N -0.135 120.235 120.400 -0.050 0.000 1.971 74 K HA -0.180 4.140 4.320 0.000 0.000 0.221 74 K C 2.121 178.698 176.600 -0.039 0.000 1.050 74 K CA 1.670 57.934 56.287 -0.039 0.000 0.967 74 K CB -0.816 31.666 32.500 -0.029 0.000 0.733 74 K HN 0.216 nan 8.250 nan 0.000 0.445 75 L N 0.874 122.075 121.223 -0.037 0.000 2.137 75 L HA -0.188 4.152 4.340 0.000 0.000 0.213 75 L C 2.186 179.038 176.870 -0.030 0.000 1.085 75 L CA 1.543 56.364 54.840 -0.031 0.000 0.760 75 L CB -0.727 41.313 42.059 -0.031 0.000 0.893 75 L HN 0.196 nan 8.230 nan 0.000 0.434 76 V N -0.191 119.683 119.914 -0.066 0.000 2.323 76 V HA -0.249 3.871 4.120 0.000 0.000 0.244 76 V C 2.782 178.812 176.094 -0.107 0.000 1.041 76 V CA 1.503 63.731 62.300 -0.119 0.000 1.025 76 V CB -0.193 31.497 31.823 -0.223 0.000 0.656 76 V HN 0.466 nan 8.190 nan 0.000 0.451 77 R N -0.105 120.339 120.500 -0.094 0.000 2.082 77 R HA -0.233 4.107 4.340 0.000 0.000 0.234 77 R C 2.430 178.757 176.300 0.045 0.000 1.136 77 R CA 2.106 58.184 56.100 -0.035 0.000 0.935 77 R CB -0.562 29.718 30.300 -0.033 0.000 0.842 77 R HN 0.476 nan 8.270 nan 0.000 0.430 78 K N 1.164 121.579 120.400 0.025 0.000 2.107 78 K HA -0.217 4.103 4.320 0.000 0.000 0.211 78 K C 2.110 178.757 176.600 0.078 0.000 1.049 78 K CA 1.535 57.845 56.287 0.039 0.000 0.927 78 K CB -0.271 32.239 32.500 0.017 0.000 0.714 78 K HN 0.186 nan 8.250 nan 0.000 0.452 79 L N 0.076 121.363 121.223 0.107 0.000 1.970 79 L HA -0.197 4.143 4.340 0.000 0.000 0.212 79 L C 2.252 179.270 176.870 0.246 0.000 1.071 79 L CA 1.717 56.658 54.840 0.168 0.000 0.751 79 L CB -0.386 41.796 42.059 0.205 0.000 0.889 79 L HN 0.290 nan 8.230 nan 0.000 0.432 80 F N 0.890 120.826 119.950 -0.024 0.000 2.014 80 F HA -0.264 4.263 4.527 0.000 0.000 0.295 80 F C 1.523 177.314 175.800 -0.014 0.000 1.145 80 F CA 1.218 59.205 58.000 -0.022 0.000 1.178 80 F CB -0.249 38.735 39.000 -0.027 0.000 0.972 80 F HN 0.354 nan 8.300 nan 0.000 0.476 81 D N -0.647 119.871 120.400 0.198 0.000 2.881 81 D HA 0.061 4.701 4.640 0.000 0.000 0.240 81 D C 0.398 176.727 176.300 0.049 0.000 1.249 81 D CA 0.188 54.243 54.000 0.092 0.000 0.839 81 D CB 0.118 40.967 40.800 0.081 0.000 1.042 81 D HN 0.528 nan 8.370 nan 0.000 0.475 82 E N -0.724 119.501 120.200 0.042 0.000 2.058 82 E HA 0.037 4.387 4.350 0.000 0.000 0.189 82 E C 0.589 177.193 176.600 0.008 0.000 0.942 82 E CA 0.048 56.458 56.400 0.017 0.000 1.323 82 E CB 0.043 29.756 29.700 0.021 0.000 3.151 82 E HN 0.231 nan 8.360 nan 0.000 0.878 83 I N 0.567 121.158 120.570 0.034 0.000 3.136 83 I HA 0.220 4.390 4.170 0.000 0.000 0.262 83 I C 2.441 178.600 176.117 0.070 0.000 1.132 83 I CA 0.928 62.261 61.300 0.055 0.000 1.450 83 I CB -0.040 38.023 38.000 0.104 0.000 1.315 83 I HN 0.112 nan 8.210 nan 0.000 0.460 84 A N 2.097 124.949 122.820 0.054 0.000 1.892 84 A HA -0.151 4.169 4.320 0.000 0.000 0.218 84 A C -0.103 177.496 177.584 0.025 0.000 1.188 84 A CA 2.049 54.108 52.037 0.035 0.000 0.631 84 A CB -2.013 16.907 19.000 -0.133 0.000 0.822 84 A HN 0.237 nan 8.150 nan 0.000 0.447 85 P HA -0.205 nan 4.420 nan 0.000 0.215 85 P C 1.225 178.464 177.300 -0.102 0.000 1.163 85 P CA 1.667 64.736 63.100 -0.052 0.000 0.894 85 P CB -0.219 31.451 31.700 -0.049 0.000 0.791 86 R N -2.157 118.220 120.500 -0.205 0.000 2.244 86 R HA -0.181 4.159 4.340 0.000 0.000 0.252 86 R C 1.006 176.957 176.300 -0.581 0.000 1.177 86 R CA 1.356 57.198 56.100 -0.431 0.000 1.004 86 R CB -0.696 29.232 30.300 -0.620 0.000 0.873 86 R HN 0.401 nan 8.270 nan 0.000 0.469 87 Y N -1.405 118.914 120.300 0.032 0.000 2.641 87 Y HA 0.257 4.807 4.550 0.000 0.000 0.248 87 Y C 1.651 177.571 175.900 0.033 0.000 1.170 87 Y CA -0.864 57.264 58.100 0.047 0.000 1.201 87 Y CB 0.067 38.635 38.460 0.180 0.000 1.232 87 Y HN -0.160 nan 8.280 nan 0.000 0.537 88 R N 1.284 121.834 120.500 0.084 0.000 2.159 88 R HA -0.244 4.096 4.340 0.000 0.000 0.249 88 R C 0.665 176.986 176.300 0.034 0.000 1.136 88 R CA 2.533 58.653 56.100 0.034 0.000 0.951 88 R CB -0.302 29.993 30.300 -0.009 0.000 0.876 88 R HN 0.387 nan 8.270 nan 0.000 0.440 89 D N -0.163 120.254 120.400 0.027 0.000 2.249 89 D HA -0.064 4.576 4.640 0.000 0.000 0.205 89 D C 0.804 177.117 176.300 0.021 0.000 0.962 89 D CA 0.135 54.145 54.000 0.017 0.000 0.860 89 D CB -0.038 40.763 40.800 0.003 0.000 0.955 89 D HN 0.171 nan 8.370 nan 0.000 0.505 90 R N 1.537 122.060 120.500 0.038 0.000 2.623 90 R HA 0.008 4.348 4.340 0.000 0.000 0.271 90 R C 0.123 176.388 176.300 -0.058 0.000 1.043 90 R CA 0.202 56.289 56.100 -0.022 0.000 1.083 90 R CB 0.425 30.707 30.300 -0.030 0.000 0.974 90 R HN -0.057 nan 8.270 nan 0.000 0.436 91 Q N 3.140 122.886 119.800 -0.090 0.000 2.644 91 Q HA 0.343 4.683 4.340 0.000 0.000 0.245 91 Q C -0.597 175.345 176.000 -0.097 0.000 1.064 91 Q CA 0.244 56.033 55.803 -0.023 0.000 0.860 91 Q CB 0.888 29.640 28.738 0.022 0.000 1.145 91 Q HN 0.967 nan 8.270 nan 0.000 0.515 92 G N 0.824 109.472 108.800 -0.253 0.000 2.428 92 G HA2 -0.095 3.865 3.960 0.000 0.000 0.202 92 G HA3 -0.095 3.865 3.960 0.000 0.000 0.202 92 G C 0.311 174.796 174.900 -0.691 0.000 1.247 92 G CA -0.226 44.746 45.100 -0.212 0.000 1.020 92 G HN 1.118 nan 8.290 nan 0.000 0.529 93 G N -0.918 107.744 108.800 -0.229 0.000 2.425 93 G HA2 -0.158 3.802 3.960 0.000 0.000 0.290 93 G HA3 -0.158 3.802 3.960 0.000 0.000 0.290 93 G C 0.746 175.466 174.900 -0.299 0.000 0.863 93 G CA 1.721 46.711 45.100 -0.184 0.000 1.047 93 G HN 1.512 nan 8.290 nan 0.000 0.495 94 Y N -0.573 119.580 120.300 -0.244 0.000 2.665 94 Y HA 0.322 4.872 4.550 0.000 0.000 0.320 94 Y C 1.692 177.399 175.900 -0.321 0.000 1.204 94 Y CA 0.740 58.528 58.100 -0.519 0.000 1.315 94 Y CB -0.112 37.987 38.460 -0.602 0.000 1.033 94 Y HN 0.312 nan 8.280 nan 0.000 0.509 95 T N -0.049 114.477 114.554 -0.046 0.000 2.889 95 T HA 0.588 4.938 4.350 0.000 0.000 0.315 95 T C -1.555 173.143 174.700 -0.004 0.000 1.291 95 T CA -0.940 61.157 62.100 -0.006 0.000 1.028 95 T CB 1.735 70.614 68.868 0.018 0.000 1.235 95 T HN 0.224 nan 8.240 nan 0.000 0.491 96 R N 2.310 122.816 120.500 0.010 0.000 2.740 96 R HA 0.789 5.129 4.340 0.000 0.000 0.273 96 R C -2.021 174.286 176.300 0.012 0.000 0.998 96 R CA -0.639 55.466 56.100 0.008 0.000 0.900 96 R CB 1.976 32.283 30.300 0.011 0.000 1.223 96 R HN 0.489 nan 8.270 nan 0.000 0.466 97 V N 4.690 124.608 119.914 0.008 0.000 2.588 97 V HA 0.515 4.635 4.120 0.000 0.000 0.304 97 V C -0.586 175.512 176.094 0.007 0.000 1.042 97 V CA -0.786 61.519 62.300 0.007 0.000 0.877 97 V CB 1.795 33.620 31.823 0.003 0.000 0.996 97 V HN 0.604 nan 8.190 nan 0.000 0.425 98 L N 4.707 125.935 121.223 0.008 0.000 2.362 98 L HA 0.580 4.920 4.340 0.000 0.000 0.275 98 L C -0.121 176.753 176.870 0.006 0.000 0.998 98 L CA -0.874 53.970 54.840 0.007 0.000 0.820 98 L CB 2.120 44.185 42.059 0.009 0.000 1.270 98 L HN 0.480 nan 8.230 nan 0.000 0.415 99 K N 4.390 124.792 120.400 0.004 0.000 2.368 99 K HA 0.389 4.709 4.320 0.000 0.000 0.282 99 K C -0.688 175.915 176.600 0.004 0.000 1.035 99 K CA -0.129 56.160 56.287 0.003 0.000 0.973 99 K CB 1.117 33.618 32.500 0.003 0.000 0.957 99 K HN 0.493 nan 8.250 nan 0.000 0.474 100 L N 2.143 123.368 121.223 0.003 0.000 2.280 100 L HA 0.251 4.591 4.340 0.000 0.000 0.287 100 L C 0.334 177.206 176.870 0.003 0.000 1.023 100 L CA -0.886 53.956 54.840 0.003 0.000 0.819 100 L CB 1.560 43.621 42.059 0.003 0.000 1.212 100 L HN 0.630 nan 8.230 nan 0.000 0.420 101 A N 5.421 128.243 122.820 0.002 0.000 2.639 101 A HA 0.389 4.709 4.320 0.000 0.000 0.295 101 A C 0.193 177.778 177.584 0.002 0.000 1.443 101 A CA 0.206 52.244 52.037 0.002 0.000 1.117 101 A CB -0.473 18.528 19.000 0.002 0.000 1.098 101 A HN 0.812 nan 8.150 nan 0.000 0.552 102 E N 1.734 121.934 120.200 0.002 0.000 3.260 102 E HA 0.173 4.523 4.350 0.000 0.000 0.328 102 E C -1.323 175.278 176.600 0.001 0.000 1.112 102 E CA -0.994 55.407 56.400 0.001 0.000 0.898 102 E CB 0.473 30.174 29.700 0.001 0.000 1.191 102 E HN 0.353 nan 8.360 nan 0.000 0.480 103 R N 1.389 121.890 120.500 0.001 0.000 2.523 103 R HA 0.554 4.894 4.340 0.000 0.000 0.216 103 R C -0.103 176.198 176.300 0.001 0.000 1.279 103 R CA -0.839 55.261 56.100 0.001 0.000 1.015 103 R CB 0.193 30.494 30.300 0.001 0.000 1.756 103 R HN 0.672 nan 8.270 nan 0.000 0.528 104 R N 0.910 121.411 120.500 0.002 0.000 2.480 104 R HA 0.188 4.528 4.340 0.000 0.000 0.306 104 R C -0.396 175.905 176.300 0.002 0.000 0.958 104 R CA -0.596 55.505 56.100 0.002 0.000 0.861 104 R CB 0.981 31.282 30.300 0.002 0.000 1.171 104 R HN 0.175 nan 8.270 nan 0.000 0.445 105 R N 3.233 123.734 120.500 0.002 0.000 2.413 105 R HA 0.147 4.487 4.340 0.000 0.000 0.333 105 R C -0.518 175.783 176.300 0.002 0.000 1.074 105 R CA 1.233 57.334 56.100 0.002 0.000 0.982 105 R CB -0.412 29.888 30.300 0.001 0.000 0.981 105 R HN 0.918 nan 8.270 nan 0.000 0.452 106 G N 4.526 113.327 108.800 0.002 0.000 2.618 106 G HA2 -0.166 3.794 3.960 0.000 0.000 0.180 106 G HA3 -0.166 3.794 3.960 0.000 0.000 0.180 106 G C -0.192 174.709 174.900 0.002 0.000 1.092 106 G CA 0.284 45.385 45.100 0.002 0.000 0.856 106 G HN 0.805 nan 8.290 nan 0.000 0.496 107 D N -2.738 117.663 120.400 0.002 0.000 4.432 107 D HA 0.057 4.697 4.640 0.000 0.000 0.103 107 D C 1.413 177.714 176.300 0.001 0.000 0.396 107 D CA 1.427 55.428 54.000 0.002 0.000 0.576 107 D CB -1.502 39.299 40.800 0.002 0.000 1.640 107 D HN 1.985 nan 8.370 nan 0.000 0.026 108 G N 1.454 110.255 108.800 0.001 0.000 2.266 108 G HA2 0.238 4.198 3.960 0.000 0.000 0.269 108 G HA3 0.238 4.198 3.960 0.000 0.000 0.269 108 G C 0.470 175.371 174.900 0.001 0.000 0.863 108 G CA 0.863 45.964 45.100 0.001 0.000 1.268 108 G HN 1.366 nan 8.290 nan 0.000 0.426 109 A N 3.714 126.535 122.820 0.001 0.000 2.253 109 A HA 0.774 5.094 4.320 0.000 0.000 0.316 109 A C -1.223 176.362 177.584 0.001 0.000 1.327 109 A CA -1.601 50.437 52.037 0.001 0.000 0.917 109 A CB 1.126 20.127 19.000 0.001 0.000 1.162 109 A HN 0.400 nan 8.150 nan 0.000 0.535 110 P HA 0.058 nan 4.420 nan 0.000 0.261 110 P C -0.628 176.673 177.300 0.002 0.000 1.173 110 P CA 0.758 63.859 63.100 0.001 0.000 0.760 110 P CB 0.447 32.148 31.700 0.001 0.000 0.783 111 L N 2.337 123.561 121.223 0.002 0.000 2.332 111 L HA 0.826 5.166 4.340 0.000 0.000 0.269 111 L C 0.698 177.570 176.870 0.004 0.000 1.016 111 L CA -0.773 54.069 54.840 0.003 0.000 0.809 111 L CB 1.659 43.720 42.059 0.004 0.000 1.280 111 L HN 0.422 nan 8.230 nan 0.000 0.447 112 A N 1.013 123.836 122.820 0.005 0.000 2.525 112 A HA 0.871 5.191 4.320 0.000 0.000 0.291 112 A C -1.913 175.675 177.584 0.008 0.000 1.268 112 A CA -0.480 51.560 52.037 0.005 0.000 0.712 112 A CB 1.568 20.570 19.000 0.003 0.000 1.320 112 A HN 0.433 nan 8.150 nan 0.000 0.456 113 L N 0.009 121.238 121.223 0.010 0.000 2.386 113 L HA 0.704 5.044 4.340 0.000 0.000 0.271 113 L C -1.259 175.621 176.870 0.018 0.000 0.993 113 L CA -0.414 54.435 54.840 0.015 0.000 0.819 113 L CB 2.104 44.172 42.059 0.015 0.000 1.294 113 L HN 0.448 nan 8.230 nan 0.000 0.414 114 V N 3.961 123.890 119.914 0.025 0.000 2.444 114 V HA 0.587 4.707 4.120 0.000 0.000 0.294 114 V C -0.424 175.696 176.094 0.042 0.000 1.022 114 V CA -0.583 61.734 62.300 0.030 0.000 0.850 114 V CB 1.558 33.400 31.823 0.031 0.000 0.992 114 V HN 0.781 nan 8.190 nan 0.000 0.426 115 E N 3.215 123.441 120.200 0.043 0.000 2.367 115 E HA 0.599 4.949 4.350 0.000 0.000 0.273 115 E C -1.480 175.161 176.600 0.068 0.000 0.903 115 E CA -0.866 55.569 56.400 0.058 0.000 0.764 115 E CB 2.405 32.135 29.700 0.051 0.000 1.252 115 E HN 0.566 nan 8.360 nan 0.000 0.446 116 L N 3.422 124.704 121.223 0.099 0.000 2.268 116 L HA 0.266 4.606 4.340 0.000 0.000 0.289 116 L C 0.178 177.172 176.870 0.207 0.000 1.064 116 L CA -0.686 54.242 54.840 0.147 0.000 0.824 116 L CB 1.257 43.436 42.059 0.200 0.000 1.202 116 L HN 0.399 nan 8.230 nan 0.000 0.433 117 V N 4.663 124.682 119.914 0.176 0.000 2.780 117 V HA -0.105 4.015 4.120 0.000 0.000 0.301 117 V C 0.071 176.334 176.094 0.281 0.000 1.168 117 V CA 1.091 63.510 62.300 0.199 0.000 1.305 117 V CB 0.779 32.685 31.823 0.138 0.000 0.858 117 V HN 1.000 nan 8.190 nan 0.000 0.502 118 E N 0.000 120.280 120.200 0.134 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.437 56.400 0.061 0.000 0.976 118 E CB 0.000 29.720 29.700 0.032 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440