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 3oh7_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.212 176.300 -0.146 0.000 0.893 2 R CA 0.000 56.007 56.100 -0.154 0.000 0.921 2 R CB 0.000 30.268 30.300 -0.052 0.000 0.687 3 H N 2.642 121.711 119.070 -0.001 0.000 2.800 3 H HA 0.687 5.243 4.556 -0.000 0.000 0.322 3 H C -0.700 174.627 175.328 -0.001 0.000 0.979 3 H CA -0.904 55.144 56.048 -0.001 0.000 1.277 3 H CB 1.466 31.228 29.762 -0.000 0.000 1.484 3 H HN 0.649 nan 8.280 nan 0.000 0.512 4 L N 3.174 124.478 121.223 0.135 0.000 2.887 4 L HA -0.136 4.204 4.340 -0.000 0.000 0.557 4 L C -1.274 175.625 176.870 0.047 0.000 1.015 4 L CA -0.068 54.809 54.840 0.062 0.000 1.185 4 L CB -0.048 42.039 42.059 0.047 0.000 2.064 4 L HN 0.532 nan 8.230 nan 0.000 1.054 5 K N 1.955 122.377 120.400 0.036 0.000 2.644 5 K HA 0.400 4.720 4.320 -0.000 0.000 0.198 5 K C -0.363 176.246 176.600 0.014 0.000 1.113 5 K CA 0.509 56.810 56.287 0.024 0.000 1.073 5 K CB 1.200 33.717 32.500 0.027 0.000 0.811 5 K HN 0.660 nan 8.250 nan 0.000 0.508 6 S N -2.318 113.389 115.700 0.012 0.000 2.651 6 S HA 0.603 5.073 4.470 -0.000 0.000 0.279 6 S C 0.316 174.918 174.600 0.002 0.000 1.148 6 S CA -0.935 57.269 58.200 0.006 0.000 0.837 6 S CB 1.352 64.555 63.200 0.006 0.000 1.138 6 S HN 0.050 nan 8.310 nan 0.000 0.478 7 G N 1.501 110.300 108.800 -0.001 0.000 3.008 7 G HA2 0.458 4.418 3.960 -0.000 0.000 0.272 7 G HA3 0.458 4.418 3.960 -0.000 0.000 0.272 7 G C -0.036 174.863 174.900 -0.001 0.000 0.764 7 G CA -0.339 44.758 45.100 -0.004 0.000 2.029 7 G HN 0.688 nan 8.290 nan 0.000 0.587 8 R N -0.382 120.118 120.500 -0.001 0.000 1.344 8 R HA -0.142 4.198 4.340 -0.000 0.000 0.438 8 R C 0.463 176.770 176.300 0.012 0.000 1.330 8 R CA 0.513 56.613 56.100 -0.000 0.000 1.237 8 R CB -0.733 29.560 30.300 -0.012 0.000 3.375 8 R HN 0.919 nan 8.270 nan 0.000 0.516 9 K N 2.302 122.710 120.400 0.014 0.000 2.455 9 K HA 0.325 4.645 4.320 -0.000 0.000 0.269 9 K C -0.019 176.607 176.600 0.043 0.000 0.972 9 K CA 0.196 56.495 56.287 0.020 0.000 0.938 9 K CB 0.353 32.863 32.500 0.016 0.000 0.931 9 K HN 0.464 nan 8.250 nan 0.000 0.507 10 L N 1.337 122.568 121.223 0.014 0.000 2.830 10 L HA 0.225 4.565 4.340 -0.000 0.000 0.259 10 L C -0.666 176.168 176.870 -0.059 0.000 0.943 10 L CA -0.761 54.074 54.840 -0.008 0.000 0.997 10 L CB 1.411 43.468 42.059 -0.003 0.000 1.427 10 L HN 0.769 nan 8.230 nan 0.000 0.456 11 N N 2.503 121.140 118.700 -0.106 0.000 2.495 11 N HA 0.583 5.323 4.740 -0.000 0.000 0.294 11 N C -0.164 175.209 175.510 -0.228 0.000 1.276 11 N CA -0.194 52.772 53.050 -0.140 0.000 0.973 11 N CB 1.131 39.535 38.487 -0.137 0.000 1.143 11 N HN 0.594 nan 8.380 nan 0.000 0.589 12 R N -1.771 118.578 120.500 -0.252 0.000 3.645 12 R HA -0.253 4.087 4.340 -0.000 0.000 0.571 12 R C -0.556 175.622 176.300 -0.203 0.000 0.241 12 R CA 0.897 56.784 56.100 -0.356 0.000 1.765 12 R CB -1.427 28.410 30.300 -0.772 0.000 0.977 12 R HN 0.892 nan 8.270 nan 0.000 0.578 13 H N -0.961 118.082 119.070 -0.044 0.000 2.495 13 H HA 0.445 5.001 4.556 -0.000 0.000 0.350 13 H C 1.204 176.523 175.328 -0.016 0.000 1.202 13 H CA -0.418 55.619 56.048 -0.018 0.000 1.322 13 H CB 1.059 30.827 29.762 0.010 0.000 1.544 13 H HN 0.648 nan 8.280 nan 0.000 0.565 14 S N 1.105 116.918 115.700 0.188 0.000 2.393 14 S HA -0.364 4.106 4.470 -0.000 0.000 0.235 14 S C 2.161 176.823 174.600 0.103 0.000 1.061 14 S CA 2.335 60.596 58.200 0.101 0.000 1.129 14 S CB -1.425 61.831 63.200 0.093 0.000 1.011 14 S HN 0.872 nan 8.310 nan 0.000 0.436 15 S N 1.790 117.654 115.700 0.273 0.000 2.356 15 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 15 S C 2.016 176.646 174.600 0.050 0.000 1.032 15 S CA 1.325 59.627 58.200 0.170 0.000 1.005 15 S CB -1.143 62.192 63.200 0.226 0.000 0.867 15 S HN 0.701 nan 8.310 nan 0.000 0.449 16 H N 2.488 121.396 119.070 -0.271 0.000 2.256 16 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 16 H C 2.432 177.540 175.328 -0.366 0.000 1.071 16 H CA 2.270 58.062 56.048 -0.426 0.000 1.280 16 H CB -0.773 28.478 29.762 -0.852 0.000 1.370 16 H HN 0.489 nan 8.280 nan 0.000 0.490 17 R N 0.131 120.462 120.500 -0.281 0.000 2.154 17 R HA -0.132 4.208 4.340 -0.000 0.000 0.248 17 R C 2.681 178.612 176.300 -0.616 0.000 1.155 17 R CA 1.416 57.213 56.100 -0.505 0.000 0.979 17 R CB -0.365 29.670 30.300 -0.442 0.000 0.869 17 R HN 0.373 nan 8.270 nan 0.000 0.452 18 L N -0.026 121.025 121.223 -0.286 0.000 1.961 18 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 18 L C 2.480 179.262 176.870 -0.146 0.000 1.075 18 L CA 1.536 56.273 54.840 -0.172 0.000 0.749 18 L CB -0.741 41.311 42.059 -0.011 0.000 0.890 18 L HN 0.367 nan 8.230 nan 0.000 0.433 19 A N 0.112 122.892 122.820 -0.067 0.000 1.900 19 A HA -0.382 3.938 4.320 -0.000 0.000 0.225 19 A C 2.117 179.663 177.584 -0.064 0.000 1.414 19 A CA 2.678 54.693 52.037 -0.036 0.000 0.702 19 A CB -1.431 17.546 19.000 -0.039 0.000 0.845 19 A HN 0.496 nan 8.150 nan 0.000 0.478 20 L N -1.079 120.070 121.223 -0.122 0.000 1.965 20 L HA -0.256 4.084 4.340 -0.000 0.000 0.226 20 L C 2.420 179.207 176.870 -0.138 0.000 1.083 20 L CA 2.604 57.345 54.840 -0.166 0.000 0.790 20 L CB -1.445 40.411 42.059 -0.337 0.000 0.898 20 L HN 0.595 nan 8.230 nan 0.000 0.439 21 Y N -0.531 119.595 120.300 -0.290 0.000 2.139 21 Y HA -0.368 4.182 4.550 -0.000 0.000 0.282 21 Y C 2.697 178.393 175.900 -0.342 0.000 1.179 21 Y CA 1.402 59.165 58.100 -0.561 0.000 1.161 21 Y CB -0.351 37.356 38.460 -1.256 0.000 0.970 21 Y HN 0.304 nan 8.280 nan 0.000 0.511 22 R N 0.450 120.954 120.500 0.006 0.000 2.082 22 R HA -0.164 4.176 4.340 -0.000 0.000 0.228 22 R C 1.776 178.167 176.300 0.152 0.000 1.140 22 R CA 1.900 58.141 56.100 0.234 0.000 0.920 22 R CB -0.724 29.696 30.300 0.200 0.000 0.828 22 R HN 0.416 nan 8.270 nan 0.000 0.430 23 N N 0.635 119.381 118.700 0.076 0.000 2.417 23 N HA -0.188 4.552 4.740 -0.000 0.000 0.187 23 N C 1.672 177.218 175.510 0.059 0.000 1.027 23 N CA 1.002 54.085 53.050 0.055 0.000 0.891 23 N CB -0.012 38.492 38.487 0.029 0.000 0.956 23 N HN 0.335 nan 8.380 nan 0.000 0.442 24 Q N 0.399 120.246 119.800 0.079 0.000 2.036 24 Q HA 0.092 4.432 4.340 -0.000 0.000 0.195 24 Q C 2.413 178.483 176.000 0.115 0.000 0.971 24 Q CA 0.929 56.785 55.803 0.087 0.000 0.826 24 Q CB -0.383 28.412 28.738 0.094 0.000 0.896 24 Q HN 0.409 nan 8.270 nan 0.000 0.449 25 A N 2.314 125.251 122.820 0.195 0.000 1.906 25 A HA -0.338 3.982 4.320 -0.000 0.000 0.222 25 A C 2.072 179.730 177.584 0.123 0.000 1.282 25 A CA 2.449 54.623 52.037 0.229 0.000 0.675 25 A CB -0.721 18.528 19.000 0.415 0.000 0.838 25 A HN 0.295 nan 8.150 nan 0.000 0.469 26 K N -0.663 119.797 120.400 0.099 0.000 2.044 26 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 26 K C 2.461 179.037 176.600 -0.040 0.000 1.049 26 K CA 1.725 58.032 56.287 0.034 0.000 0.927 26 K CB -0.277 32.239 32.500 0.027 0.000 0.713 26 K HN 0.508 nan 8.250 nan 0.000 0.443 27 S N 1.383 117.055 115.700 -0.047 0.000 2.355 27 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 27 S C 1.762 176.299 174.600 -0.105 0.000 1.031 27 S CA 0.771 58.882 58.200 -0.147 0.000 0.993 27 S CB -0.204 62.975 63.200 -0.034 0.000 0.859 27 S HN 0.270 nan 8.310 nan 0.000 0.453 28 L N 0.716 121.947 121.223 0.013 0.000 2.191 28 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 28 L C 1.774 178.675 176.870 0.051 0.000 1.103 28 L CA 1.256 56.131 54.840 0.059 0.000 0.769 28 L CB -0.294 41.813 42.059 0.080 0.000 0.908 28 L HN 0.290 nan 8.230 nan 0.000 0.438 29 L N -0.684 120.553 121.223 0.025 0.000 2.084 29 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 29 L C 2.551 179.425 176.870 0.006 0.000 1.074 29 L CA 1.667 56.528 54.840 0.034 0.000 0.757 29 L CB -1.221 40.864 42.059 0.042 0.000 0.918 29 L HN 0.089 nan 8.230 nan 0.000 0.444 30 T N -1.207 113.298 114.554 -0.080 0.000 2.737 30 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 30 T C 1.463 176.174 174.700 0.020 0.000 1.040 30 T CA 1.741 63.770 62.100 -0.119 0.000 1.142 30 T CB -0.203 68.468 68.868 -0.329 0.000 0.861 30 T HN 0.308 nan 8.240 nan 0.000 0.456 31 H N -1.421 117.677 119.070 0.047 0.000 2.885 31 H HA 0.372 4.928 4.556 -0.000 0.000 0.260 31 H C 2.092 177.446 175.328 0.044 0.000 0.985 31 H CA 0.341 56.413 56.048 0.041 0.000 1.210 31 H CB 0.117 29.902 29.762 0.039 0.000 1.466 31 H HN 0.461 nan 8.280 nan 0.000 0.493 32 G N 1.292 110.190 108.800 0.164 0.000 2.507 32 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 32 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 32 G C 0.508 175.476 174.900 0.114 0.000 1.119 32 G CA 0.465 45.639 45.100 0.124 0.000 0.664 32 G HN 0.426 nan 8.290 nan 0.000 0.516 33 R N -0.490 120.084 120.500 0.122 0.000 2.628 33 R HA 0.776 5.116 4.340 -0.000 0.000 0.288 33 R C -1.148 175.218 176.300 0.109 0.000 0.980 33 R CA -0.789 55.367 56.100 0.094 0.000 0.891 33 R CB 2.158 32.498 30.300 0.066 0.000 1.188 33 R HN 0.219 nan 8.270 nan 0.000 0.450 34 I N 0.261 120.887 120.570 0.092 0.000 3.042 34 I HA 0.459 4.629 4.170 -0.000 0.000 0.310 34 I C -0.907 175.249 176.117 0.065 0.000 1.117 34 I CA -0.404 60.953 61.300 0.095 0.000 1.003 34 I CB 2.965 41.026 38.000 0.101 0.000 1.228 34 I HN 0.562 nan 8.210 nan 0.000 0.443 35 T N 3.237 117.826 114.554 0.059 0.000 2.879 35 T HA 0.765 5.115 4.350 -0.000 0.000 0.290 35 T C -0.651 174.072 174.700 0.038 0.000 0.993 35 T CA -0.586 61.540 62.100 0.042 0.000 0.975 35 T CB 1.270 70.158 68.868 0.032 0.000 0.981 35 T HN 0.748 nan 8.240 nan 0.000 0.439 36 T N -1.227 113.346 114.554 0.032 0.000 2.647 36 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 36 T C 0.103 174.814 174.700 0.019 0.000 1.126 36 T CA -1.076 61.040 62.100 0.027 0.000 1.040 36 T CB 0.723 69.609 68.868 0.030 0.000 1.472 36 T HN 0.606 nan 8.240 nan 0.000 0.500 37 T N -0.334 114.228 114.554 0.014 0.000 2.918 37 T HA 0.321 4.671 4.350 -0.000 0.000 0.302 37 T C 1.574 176.280 174.700 0.010 0.000 1.045 37 T CA -0.482 61.623 62.100 0.008 0.000 1.114 37 T CB 0.474 69.343 68.868 0.002 0.000 0.965 37 T HN 0.445 nan 8.240 nan 0.000 0.540 38 V N 3.550 123.468 119.914 0.008 0.000 2.282 38 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 38 V C -0.344 175.754 176.094 0.007 0.000 1.057 38 V CA 1.737 64.041 62.300 0.007 0.000 1.032 38 V CB -1.915 29.910 31.823 0.004 0.000 0.645 38 V HN 0.741 nan 8.190 nan 0.000 0.447 39 P HA -0.184 nan 4.420 nan 0.000 0.214 39 P C 1.669 178.980 177.300 0.018 0.000 1.163 39 P CA 1.605 64.710 63.100 0.007 0.000 0.889 39 P CB -0.128 31.573 31.700 0.003 0.000 0.790 40 K N -0.664 119.749 120.400 0.022 0.000 2.103 40 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 40 K C 2.142 178.768 176.600 0.042 0.000 1.048 40 K CA 1.634 57.947 56.287 0.043 0.000 0.930 40 K CB -0.691 31.827 32.500 0.030 0.000 0.716 40 K HN 0.073 nan 8.250 nan 0.000 0.444 41 A N 1.800 124.636 122.820 0.027 0.000 1.873 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 41 A C 1.953 179.543 177.584 0.009 0.000 1.186 41 A CA 1.467 53.518 52.037 0.024 0.000 0.616 41 A CB -0.324 18.689 19.000 0.021 0.000 0.823 41 A HN 0.157 nan 8.150 nan 0.000 0.442 42 K N -0.697 119.704 120.400 0.001 0.000 2.281 42 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 42 K C 1.957 178.537 176.600 -0.032 0.000 1.046 42 K CA 1.550 57.829 56.287 -0.013 0.000 0.938 42 K CB -0.009 32.485 32.500 -0.011 0.000 0.737 42 K HN 0.536 nan 8.250 nan 0.000 0.458 43 E N 0.669 120.847 120.200 -0.036 0.000 2.086 43 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 43 E C 1.662 178.158 176.600 -0.173 0.000 0.975 43 E CA 0.485 56.817 56.400 -0.113 0.000 0.813 43 E CB -0.045 29.613 29.700 -0.071 0.000 0.768 43 E HN 0.145 nan 8.360 nan 0.000 0.457 44 L N 0.365 121.539 121.223 -0.081 0.000 2.043 44 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 44 L C 2.169 179.055 176.870 0.025 0.000 1.075 44 L CA 1.463 56.292 54.840 -0.017 0.000 0.752 44 L CB -0.216 41.875 42.059 0.053 0.000 0.891 44 L HN 0.155 nan 8.230 nan 0.000 0.432 45 R N -0.500 119.998 120.500 -0.003 0.000 2.358 45 R HA -0.266 4.074 4.340 -0.000 0.000 0.215 45 R C 2.075 178.372 176.300 -0.005 0.000 1.059 45 R CA 2.065 58.160 56.100 -0.008 0.000 0.817 45 R CB -1.518 28.761 30.300 -0.035 0.000 0.823 45 R HN 0.491 nan 8.270 nan 0.000 0.424 46 G N -0.366 108.415 108.800 -0.032 0.000 2.485 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 46 G C 1.273 176.183 174.900 0.017 0.000 1.115 46 G CA 0.740 45.819 45.100 -0.036 0.000 0.751 46 G HN 0.298 nan 8.290 nan 0.000 0.567 47 F N 0.820 120.695 119.950 -0.125 0.000 2.146 47 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 47 F C 2.578 178.382 175.800 0.006 0.000 1.096 47 F CA 1.293 59.231 58.000 -0.104 0.000 1.275 47 F CB -0.195 38.683 39.000 -0.203 0.000 1.008 47 F HN 0.014 nan 8.300 nan 0.000 0.480 48 V N 0.097 120.056 119.914 0.076 0.000 2.407 48 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 48 V C 1.957 178.055 176.094 0.006 0.000 1.041 48 V CA 1.902 64.212 62.300 0.018 0.000 1.040 48 V CB -0.581 31.296 31.823 0.091 0.000 0.671 48 V HN 0.215 nan 8.190 nan 0.000 0.455 49 D N -0.408 120.004 120.400 0.020 0.000 2.177 49 D HA -0.288 4.352 4.640 -0.000 0.000 0.189 49 D C 1.996 178.348 176.300 0.087 0.000 1.002 49 D CA 2.280 56.299 54.000 0.032 0.000 0.845 49 D CB -0.395 40.342 40.800 -0.106 0.000 0.960 49 D HN 0.649 nan 8.370 nan 0.000 0.447 50 H N -0.303 118.727 119.070 -0.066 0.000 2.267 50 H HA -0.174 4.382 4.556 -0.000 0.000 0.291 50 H C 2.114 177.426 175.328 -0.026 0.000 1.094 50 H CA 1.806 57.824 56.048 -0.051 0.000 1.227 50 H CB -0.679 29.003 29.762 -0.132 0.000 1.351 50 H HN 0.068 nan 8.280 nan 0.000 0.483 51 L N -0.078 121.085 121.223 -0.099 0.000 1.978 51 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 51 L C 2.467 179.260 176.870 -0.128 0.000 1.075 51 L CA 1.711 56.467 54.840 -0.139 0.000 0.767 51 L CB -0.768 41.221 42.059 -0.116 0.000 0.890 51 L HN 0.417 nan 8.230 nan 0.000 0.434 52 I N -0.831 119.700 120.570 -0.064 0.000 2.074 52 I HA -0.442 3.728 4.170 -0.000 0.000 0.238 52 I C 2.529 178.557 176.117 -0.148 0.000 1.037 52 I CA 2.000 63.239 61.300 -0.103 0.000 1.301 52 I CB -1.654 36.311 38.000 -0.058 0.000 1.016 52 I HN 0.486 nan 8.210 nan 0.000 0.400 53 H N 0.252 119.271 119.070 -0.086 0.000 2.492 53 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 53 H C 2.115 177.316 175.328 -0.212 0.000 1.095 53 H CA 1.370 57.380 56.048 -0.063 0.000 1.281 53 H CB 0.362 30.145 29.762 0.033 0.000 1.374 53 H HN 0.140 nan 8.280 nan 0.000 0.545 54 L N 0.247 121.310 121.223 -0.268 0.000 2.034 54 L HA -0.024 4.316 4.340 -0.000 0.000 0.203 54 L C 3.009 179.628 176.870 -0.418 0.000 1.074 54 L CA 1.527 56.198 54.840 -0.281 0.000 0.748 54 L CB -1.187 40.737 42.059 -0.226 0.000 0.905 54 L HN 0.169 nan 8.230 nan 0.000 0.439 55 A N -0.582 121.859 122.820 -0.632 0.000 2.042 55 A HA -0.325 3.995 4.320 -0.000 0.000 0.222 55 A C 2.370 179.416 177.584 -0.895 0.000 1.167 55 A CA 2.181 53.327 52.037 -1.485 0.000 0.649 55 A CB -0.604 17.726 19.000 -1.118 0.000 0.809 55 A HN 0.341 nan 8.150 nan 0.000 0.457 56 K N 0.117 120.188 120.400 -0.547 0.000 2.057 56 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 56 K C 1.020 177.413 176.600 -0.345 0.000 1.049 56 K CA 0.853 56.888 56.287 -0.420 0.000 0.931 56 K CB -0.099 32.127 32.500 -0.457 0.000 0.714 56 K HN 0.628 nan 8.250 nan 0.000 0.440 57 R N -1.450 118.856 120.500 -0.324 0.000 2.726 57 R HA 0.217 4.557 4.340 -0.000 0.000 0.272 57 R C 1.210 177.415 176.300 -0.157 0.000 1.097 57 R CA 0.213 56.202 56.100 -0.186 0.000 1.198 57 R CB 0.424 30.656 30.300 -0.113 0.000 1.114 57 R HN 0.267 nan 8.270 nan 0.000 0.550 58 G N 0.300 109.082 108.800 -0.030 0.000 2.743 58 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.206 58 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.206 58 G C -0.057 174.964 174.900 0.203 0.000 1.115 58 G CA -0.239 44.912 45.100 0.084 0.000 0.782 58 G HN 0.804 nan 8.290 nan 0.000 0.524 59 D N 1.207 121.684 120.400 0.129 0.000 2.515 59 D HA -0.115 4.525 4.640 -0.000 0.000 0.232 59 D C 1.797 178.196 176.300 0.164 0.000 1.157 59 D CA -0.166 53.909 54.000 0.126 0.000 0.871 59 D CB 1.285 42.151 40.800 0.110 0.000 1.200 59 D HN 0.257 nan 8.370 nan 0.000 0.466 60 L N 1.171 122.461 121.223 0.111 0.000 2.353 60 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 60 L C 2.258 179.200 176.870 0.120 0.000 1.133 60 L CA 0.964 55.847 54.840 0.072 0.000 0.798 60 L CB -0.509 41.568 42.059 0.030 0.000 0.922 60 L HN 0.546 nan 8.230 nan 0.000 0.445 61 H N 0.293 119.385 119.070 0.038 0.000 2.270 61 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 61 H C 2.266 177.636 175.328 0.069 0.000 1.077 61 H CA 1.332 57.405 56.048 0.041 0.000 1.294 61 H CB 0.200 29.986 29.762 0.040 0.000 1.371 61 H HN 0.574 nan 8.280 nan 0.000 0.491 62 A N 1.367 124.266 122.820 0.131 0.000 1.940 62 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 62 A C 2.431 180.153 177.584 0.230 0.000 1.190 62 A CA 2.008 54.127 52.037 0.137 0.000 0.647 62 A CB -0.829 18.294 19.000 0.206 0.000 0.821 62 A HN 0.477 nan 8.150 nan 0.000 0.457 63 R N -0.685 119.904 120.500 0.148 0.000 2.082 63 R HA -0.141 4.199 4.340 -0.000 0.000 0.228 63 R C 2.537 178.772 176.300 -0.110 0.000 1.140 63 R CA 1.718 57.682 56.100 -0.226 0.000 0.920 63 R CB -0.319 29.726 30.300 -0.424 0.000 0.828 63 R HN 0.563 nan 8.270 nan 0.000 0.430 64 R N 0.227 120.690 120.500 -0.060 0.000 2.103 64 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 64 R C 2.307 178.582 176.300 -0.042 0.000 1.142 64 R CA 1.248 57.326 56.100 -0.037 0.000 0.960 64 R CB -0.567 29.748 30.300 0.025 0.000 0.858 64 R HN 0.187 nan 8.270 nan 0.000 0.439 65 L N 0.469 121.641 121.223 -0.085 0.000 1.955 65 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 65 L C 2.404 179.268 176.870 -0.009 0.000 1.072 65 L CA 1.453 56.244 54.840 -0.082 0.000 0.755 65 L CB -1.048 40.919 42.059 -0.153 0.000 0.888 65 L HN -0.041 nan 8.230 nan 0.000 0.432 66 V N -0.482 119.447 119.914 0.024 0.000 2.546 66 V HA -0.277 3.843 4.120 -0.000 0.000 0.254 66 V C 2.435 178.545 176.094 0.027 0.000 1.076 66 V CA 0.993 63.323 62.300 0.051 0.000 1.087 66 V CB -0.401 31.520 31.823 0.162 0.000 0.674 66 V HN 0.320 nan 8.190 nan 0.000 0.470 67 L N -0.326 120.894 121.223 -0.006 0.000 2.275 67 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 67 L C 2.465 179.343 176.870 0.013 0.000 1.119 67 L CA 1.697 56.529 54.840 -0.013 0.000 0.790 67 L CB -1.180 40.854 42.059 -0.043 0.000 0.919 67 L HN 0.359 nan 8.230 nan 0.000 0.443 68 R N -0.762 119.751 120.500 0.021 0.000 2.115 68 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 68 R C 1.580 177.920 176.300 0.067 0.000 1.111 68 R CA 1.158 57.281 56.100 0.039 0.000 0.976 68 R CB 0.050 30.374 30.300 0.040 0.000 0.870 68 R HN 0.465 nan 8.270 nan 0.000 0.445 69 D N 0.563 121.008 120.400 0.076 0.000 2.429 69 D HA 0.029 4.669 4.640 -0.000 0.000 0.242 69 D C 0.840 177.212 176.300 0.120 0.000 1.076 69 D CA 0.345 54.424 54.000 0.132 0.000 0.955 69 D CB -0.233 40.642 40.800 0.125 0.000 1.076 69 D HN 0.000 nan 8.370 nan 0.000 0.448 70 L N 1.079 122.356 121.223 0.091 0.000 2.499 70 L HA 0.014 4.354 4.340 -0.000 0.000 0.281 70 L C 1.254 178.151 176.870 0.045 0.000 1.234 70 L CA 0.162 55.044 54.840 0.070 0.000 0.839 70 L CB 0.224 42.317 42.059 0.056 0.000 1.104 70 L HN -0.007 nan 8.230 nan 0.000 0.500 71 Q N 0.061 119.881 119.800 0.033 0.000 2.322 71 Q HA 0.058 4.398 4.340 -0.000 0.000 0.250 71 Q C -0.242 175.761 176.000 0.005 0.000 0.853 71 Q CA 0.070 55.885 55.803 0.020 0.000 0.951 71 Q CB 0.532 29.284 28.738 0.023 0.000 1.114 71 Q HN 0.666 nan 8.270 nan 0.000 0.523 72 D N -0.082 120.321 120.400 0.005 0.000 2.336 72 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 72 D C 0.992 177.283 176.300 -0.015 0.000 1.213 72 D CA 0.019 54.017 54.000 -0.002 0.000 0.870 72 D CB 1.202 42.003 40.800 0.003 0.000 1.076 72 D HN -0.034 nan 8.370 nan 0.000 0.483 73 V N 4.514 124.412 119.914 -0.026 0.000 2.252 73 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 73 V C 2.389 178.459 176.094 -0.039 0.000 1.056 73 V CA 1.684 63.956 62.300 -0.046 0.000 1.022 73 V CB -0.608 31.189 31.823 -0.043 0.000 0.641 73 V HN 0.513 nan 8.190 nan 0.000 0.445 74 K N 0.009 120.396 120.400 -0.021 0.000 2.015 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 74 K C 2.057 178.656 176.600 -0.001 0.000 1.052 74 K CA 1.689 57.971 56.287 -0.009 0.000 0.937 74 K CB -1.001 31.498 32.500 -0.002 0.000 0.719 74 K HN 0.306 nan 8.250 nan 0.000 0.446 75 L N 0.484 121.709 121.223 0.003 0.000 2.017 75 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 75 L C 2.065 178.954 176.870 0.032 0.000 1.073 75 L CA 1.672 56.522 54.840 0.017 0.000 0.745 75 L CB -0.877 41.191 42.059 0.014 0.000 0.894 75 L HN 0.071 nan 8.230 nan 0.000 0.432 76 V N 0.362 120.282 119.914 0.010 0.000 2.287 76 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 76 V C 2.784 178.899 176.094 0.035 0.000 1.053 76 V CA 1.884 64.193 62.300 0.015 0.000 1.027 76 V CB -0.698 31.060 31.823 -0.108 0.000 0.646 76 V HN 0.468 nan 8.190 nan 0.000 0.447 77 R N 0.072 120.557 120.500 -0.025 0.000 2.143 77 R HA -0.313 4.027 4.340 -0.000 0.000 0.239 77 R C 2.506 178.851 176.300 0.076 0.000 1.126 77 R CA 2.622 58.725 56.100 0.005 0.000 0.927 77 R CB -0.530 29.764 30.300 -0.011 0.000 0.860 77 R HN 0.503 nan 8.270 nan 0.000 0.433 78 K N 0.734 121.168 120.400 0.058 0.000 2.127 78 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 78 K C 2.144 178.798 176.600 0.090 0.000 1.047 78 K CA 1.485 57.809 56.287 0.062 0.000 0.927 78 K CB -0.242 32.285 32.500 0.046 0.000 0.716 78 K HN 0.241 nan 8.250 nan 0.000 0.450 79 L N 0.309 121.613 121.223 0.134 0.000 1.994 79 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 79 L C 2.076 179.047 176.870 0.168 0.000 1.071 79 L CA 1.729 56.663 54.840 0.156 0.000 0.745 79 L CB -0.547 41.639 42.059 0.211 0.000 0.892 79 L HN 0.252 nan 8.230 nan 0.000 0.431 80 F N 0.623 120.559 119.950 -0.024 0.000 2.113 80 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 80 F C 2.384 178.164 175.800 -0.034 0.000 1.103 80 F CA 1.396 59.376 58.000 -0.033 0.000 1.248 80 F CB -0.067 38.915 39.000 -0.031 0.000 0.999 80 F HN 0.220 nan 8.300 nan 0.000 0.475 81 D N -0.441 120.050 120.400 0.152 0.000 2.162 81 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 81 D C 1.843 178.152 176.300 0.014 0.000 0.964 81 D CA 1.214 55.254 54.000 0.067 0.000 0.847 81 D CB -0.268 40.566 40.800 0.057 0.000 0.988 81 D HN 0.376 nan 8.370 nan 0.000 0.480 82 E N -0.292 119.917 120.200 0.014 0.000 2.206 82 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 82 E C 2.050 178.624 176.600 -0.045 0.000 0.935 82 E CA -0.106 56.285 56.400 -0.016 0.000 0.875 82 E CB 0.653 30.352 29.700 -0.001 0.000 0.841 82 E HN 0.064 nan 8.360 nan 0.000 0.477 83 I N 1.637 122.199 120.570 -0.015 0.000 2.206 83 I HA -0.102 4.068 4.170 -0.000 0.000 0.239 83 I C 2.621 178.707 176.117 -0.052 0.000 1.078 83 I CA 1.105 62.401 61.300 -0.007 0.000 1.367 83 I CB -1.344 36.699 38.000 0.072 0.000 1.078 83 I HN 0.024 nan 8.210 nan 0.000 0.413 84 A N 1.924 124.703 122.820 -0.069 0.000 1.903 84 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 84 A C 0.118 177.612 177.584 -0.150 0.000 1.191 84 A CA 2.245 54.202 52.037 -0.134 0.000 0.638 84 A CB -2.186 16.645 19.000 -0.281 0.000 0.823 84 A HN 0.312 nan 8.150 nan 0.000 0.451 85 P HA -0.116 nan 4.420 nan 0.000 0.218 85 P C 1.359 178.518 177.300 -0.234 0.000 1.149 85 P CA 1.182 64.186 63.100 -0.160 0.000 0.817 85 P CB -0.151 31.478 31.700 -0.119 0.000 0.785 86 R N -1.651 118.622 120.500 -0.379 0.000 2.119 86 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 86 R C 1.966 177.907 176.300 -0.599 0.000 1.146 86 R CA 1.667 57.419 56.100 -0.579 0.000 0.962 86 R CB -0.807 28.942 30.300 -0.917 0.000 0.863 86 R HN 0.321 nan 8.270 nan 0.000 0.442 87 Y N -1.261 118.937 120.300 -0.169 0.000 2.362 87 Y HA 0.050 4.600 4.550 -0.000 0.000 0.258 87 Y C 2.094 177.914 175.900 -0.133 0.000 1.048 87 Y CA 0.143 58.129 58.100 -0.190 0.000 1.070 87 Y CB -0.595 37.579 38.460 -0.477 0.000 1.028 87 Y HN -0.109 nan 8.280 nan 0.000 0.475 88 R N 0.063 120.554 120.500 -0.015 0.000 1.266 88 R HA -0.333 4.007 4.340 -0.000 0.000 0.032 88 R C 0.920 177.228 176.300 0.014 0.000 0.958 88 R CA 2.547 58.623 56.100 -0.041 0.000 1.756 88 R CB -1.976 28.282 30.300 -0.071 0.000 0.325 88 R HN 0.507 nan 8.270 nan 0.000 0.654 89 D N 0.785 121.201 120.400 0.026 0.000 2.355 89 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 89 D C 0.830 177.189 176.300 0.098 0.000 1.004 89 D CA 0.265 54.293 54.000 0.046 0.000 0.880 89 D CB -0.139 40.676 40.800 0.024 0.000 0.911 89 D HN 0.256 nan 8.370 nan 0.000 0.528 90 R N 1.108 121.707 120.500 0.165 0.000 2.349 90 R HA 0.198 4.538 4.340 -0.000 0.000 0.299 90 R C -0.154 176.340 176.300 0.323 0.000 1.027 90 R CA -0.325 55.926 56.100 0.251 0.000 0.958 90 R CB 0.775 31.301 30.300 0.378 0.000 1.047 90 R HN -0.145 nan 8.270 nan 0.000 0.468 91 Q N 2.969 122.896 119.800 0.212 0.000 2.771 91 Q HA 0.245 4.585 4.340 -0.000 0.000 0.239 91 Q C -0.429 175.564 176.000 -0.011 0.000 1.231 91 Q CA 0.259 56.156 55.803 0.157 0.000 1.056 91 Q CB 0.713 29.499 28.738 0.080 0.000 1.284 91 Q HN 0.971 nan 8.270 nan 0.000 0.558 92 G N 0.673 109.366 108.800 -0.177 0.000 2.880 92 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.617 92 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.617 92 G C 0.408 174.891 174.900 -0.694 0.000 1.493 92 G CA -0.308 44.212 45.100 -0.966 0.000 0.916 92 G HN 1.370 nan 8.290 nan 0.000 0.553 93 G N -1.355 107.008 108.800 -0.727 0.000 2.255 93 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.239 93 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.239 93 G C 0.505 175.272 174.900 -0.221 0.000 1.083 93 G CA 0.882 45.780 45.100 -0.336 0.000 0.826 93 G HN 1.632 nan 8.290 nan 0.000 0.493 94 Y N -0.075 120.095 120.300 -0.217 0.000 2.477 94 Y HA 0.392 4.942 4.550 -0.000 0.000 0.303 94 Y C 1.576 177.317 175.900 -0.265 0.000 1.202 94 Y CA 0.569 58.406 58.100 -0.438 0.000 1.282 94 Y CB 0.699 38.737 38.460 -0.704 0.000 1.071 94 Y HN 0.309 nan 8.280 nan 0.000 0.510 95 T N 0.523 115.062 114.554 -0.025 0.000 2.982 95 T HA 0.425 4.775 4.350 -0.000 0.000 0.321 95 T C -1.422 173.281 174.700 0.004 0.000 1.229 95 T CA -0.742 61.357 62.100 -0.001 0.000 1.044 95 T CB 1.627 70.486 68.868 -0.014 0.000 1.184 95 T HN 0.171 nan 8.240 nan 0.000 0.477 96 R N 2.681 123.195 120.500 0.025 0.000 2.670 96 R HA 0.827 5.167 4.340 -0.000 0.000 0.289 96 R C -1.786 174.526 176.300 0.020 0.000 0.965 96 R CA -0.624 55.488 56.100 0.021 0.000 0.899 96 R CB 1.717 32.037 30.300 0.034 0.000 1.173 96 R HN 0.433 nan 8.270 nan 0.000 0.456 97 V N 6.007 125.927 119.914 0.011 0.000 2.443 97 V HA 0.426 4.546 4.120 -0.000 0.000 0.293 97 V C -0.766 175.335 176.094 0.011 0.000 1.021 97 V CA -0.638 61.669 62.300 0.012 0.000 0.848 97 V CB 1.602 33.428 31.823 0.006 0.000 0.998 97 V HN 0.616 nan 8.190 nan 0.000 0.424 98 L N 5.386 126.618 121.223 0.015 0.000 2.365 98 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 98 L C -0.061 176.817 176.870 0.012 0.000 1.000 98 L CA -0.799 54.049 54.840 0.013 0.000 0.819 98 L CB 2.182 44.250 42.059 0.015 0.000 1.284 98 L HN 0.496 nan 8.230 nan 0.000 0.418 99 K N 3.917 124.323 120.400 0.009 0.000 2.276 99 K HA 0.432 4.752 4.320 -0.000 0.000 0.283 99 K C -0.898 175.708 176.600 0.009 0.000 1.044 99 K CA -0.814 55.478 56.287 0.009 0.000 0.944 99 K CB 1.114 33.618 32.500 0.006 0.000 1.012 99 K HN 0.253 nan 8.250 nan 0.000 0.472 100 L N 2.152 123.381 121.223 0.010 0.000 2.417 100 L HA 0.246 4.586 4.340 -0.000 0.000 0.268 100 L C 0.897 177.771 176.870 0.007 0.000 1.158 100 L CA -0.187 54.658 54.840 0.009 0.000 0.819 100 L CB 0.349 42.414 42.059 0.010 0.000 1.112 100 L HN 0.789 nan 8.230 nan 0.000 0.458 101 A N 2.480 125.303 122.820 0.006 0.000 2.366 101 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 101 A C 0.081 177.668 177.584 0.005 0.000 1.084 101 A CA -0.090 51.950 52.037 0.005 0.000 0.794 101 A CB -0.010 18.993 19.000 0.004 0.000 1.034 101 A HN 0.852 nan 8.150 nan 0.000 0.491 102 E N -1.143 119.060 120.200 0.004 0.000 7.836 102 E HA -0.117 4.233 4.350 -0.000 0.000 0.464 102 E C -0.809 175.794 176.600 0.004 0.000 0.603 102 E CA 0.624 57.026 56.400 0.004 0.000 1.065 102 E CB -0.228 29.474 29.700 0.004 0.000 0.978 102 E HN 0.879 nan 8.360 nan 0.000 0.262 103 R N 1.458 121.960 120.500 0.004 0.000 2.867 103 R HA 0.703 5.043 4.340 -0.000 0.000 0.268 103 R C -0.749 175.554 176.300 0.003 0.000 1.014 103 R CA -1.361 54.741 56.100 0.004 0.000 0.946 103 R CB 0.856 31.158 30.300 0.003 0.000 1.208 103 R HN 0.242 nan 8.270 nan 0.000 0.477 104 R N 1.203 121.705 120.500 0.004 0.000 2.485 104 R HA -0.061 4.279 4.340 -0.000 0.000 0.304 104 R C -0.035 176.267 176.300 0.003 0.000 0.934 104 R CA 0.540 56.643 56.100 0.003 0.000 1.102 104 R CB 0.193 30.495 30.300 0.003 0.000 0.906 104 R HN 0.423 nan 8.270 nan 0.000 0.407 105 R N 2.922 123.423 120.500 0.003 0.000 4.164 105 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 105 R C 0.668 176.969 176.300 0.002 0.000 1.712 105 R CA 0.426 56.527 56.100 0.002 0.000 1.457 105 R CB 0.397 30.698 30.300 0.003 0.000 1.387 105 R HN 0.911 nan 8.270 nan 0.000 0.785 106 G N 0.865 109.666 108.800 0.002 0.000 4.476 106 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.169 106 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.169 106 G C 0.096 174.997 174.900 0.001 0.000 0.802 106 G CA 0.088 45.189 45.100 0.002 0.000 0.782 106 G HN 0.517 nan 8.290 nan 0.000 0.461 107 D N -2.077 118.324 120.400 0.001 0.000 2.599 107 D HA 0.186 4.826 4.640 -0.000 0.000 0.472 107 D C 1.420 177.720 176.300 -0.001 0.000 1.161 107 D CA 0.950 54.949 54.000 -0.000 0.000 1.048 107 D CB -0.872 39.927 40.800 -0.001 0.000 1.602 107 D HN 1.360 nan 8.370 nan 0.000 0.380 108 G N 0.517 109.317 108.800 0.000 0.000 2.162 108 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.260 108 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.260 108 G C 0.695 175.595 174.900 0.000 0.000 0.976 108 G CA 0.386 45.486 45.100 0.000 0.000 0.655 108 G HN 1.244 nan 8.290 nan 0.000 0.533 109 A N 1.780 124.600 122.820 -0.000 0.000 2.512 109 A HA 0.507 4.827 4.320 -0.000 0.000 0.278 109 A C -0.763 176.822 177.584 0.002 0.000 1.128 109 A CA 0.116 52.153 52.037 -0.000 0.000 0.818 109 A CB -0.067 18.933 19.000 -0.001 0.000 1.044 109 A HN 0.382 nan 8.150 nan 0.000 0.526 110 P HA 0.176 nan 4.420 nan 0.000 0.267 110 P C -0.434 176.869 177.300 0.005 0.000 1.200 110 P CA 0.387 63.489 63.100 0.003 0.000 0.772 110 P CB 0.742 32.443 31.700 0.002 0.000 0.855 111 L N 1.472 122.699 121.223 0.006 0.000 2.303 111 L HA 0.849 5.189 4.340 -0.000 0.000 0.266 111 L C 0.105 176.981 176.870 0.011 0.000 1.011 111 L CA -1.002 53.843 54.840 0.009 0.000 0.818 111 L CB 2.078 44.143 42.059 0.010 0.000 1.326 111 L HN 0.439 nan 8.230 nan 0.000 0.435 112 A N 1.617 124.445 122.820 0.014 0.000 2.574 112 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 112 A C -1.488 176.109 177.584 0.022 0.000 1.062 112 A CA -0.499 51.547 52.037 0.016 0.000 0.686 112 A CB 1.756 20.764 19.000 0.014 0.000 1.285 112 A HN 0.557 nan 8.150 nan 0.000 0.403 113 L N 0.023 121.260 121.223 0.023 0.000 2.322 113 L HA 0.934 5.274 4.340 -0.000 0.000 0.279 113 L C -0.938 175.951 176.870 0.033 0.000 1.036 113 L CA -0.587 54.271 54.840 0.030 0.000 0.807 113 L CB 1.752 43.828 42.059 0.029 0.000 1.226 113 L HN 0.316 nan 8.230 nan 0.000 0.433 114 V N 2.565 122.504 119.914 0.042 0.000 2.349 114 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 114 V C -0.046 176.082 176.094 0.056 0.000 1.014 114 V CA -0.341 61.986 62.300 0.045 0.000 0.826 114 V CB 0.841 32.693 31.823 0.047 0.000 1.009 114 V HN 0.903 nan 8.190 nan 0.000 0.431 115 E N 2.501 122.733 120.200 0.054 0.000 2.222 115 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 115 E C 0.485 177.132 176.600 0.078 0.000 0.982 115 E CA -0.562 55.878 56.400 0.066 0.000 0.842 115 E CB 2.057 31.793 29.700 0.060 0.000 1.144 115 E HN 0.519 nan 8.360 nan 0.000 0.397 116 L N 1.313 122.596 121.223 0.100 0.000 1.925 116 L HA 0.072 4.412 4.340 -0.000 0.000 0.214 116 L C 0.101 177.061 176.870 0.151 0.000 1.091 116 L CA 0.916 55.833 54.840 0.128 0.000 0.768 116 L CB 0.182 42.345 42.059 0.173 0.000 0.887 116 L HN 0.336 nan 8.230 nan 0.000 0.433 117 V N -1.491 118.548 119.914 0.209 0.000 2.475 117 V HA 0.163 4.283 4.120 -0.000 0.000 0.290 117 V C -1.630 174.630 176.094 0.277 0.000 1.795 117 V CA -0.661 61.776 62.300 0.227 0.000 0.802 117 V CB 1.624 33.580 31.823 0.222 0.000 1.314 117 V HN 0.650 nan 8.190 nan 0.000 0.350 118 E N 0.000 120.308 120.200 0.179 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.465 56.400 0.108 0.000 0.976 118 E CB 0.000 29.716 29.700 0.027 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440