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 2x9u_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 0.000 176.335 176.300 0.058 0.000 0.893 2 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 H N 2.873 121.942 119.070 -0.001 0.000 3.195 3 H HA 0.032 4.588 4.556 0.000 0.000 0.302 3 H C 0.297 175.625 175.328 -0.001 0.000 0.950 3 H CA 0.778 56.825 56.048 -0.001 0.000 1.398 3 H CB 0.549 30.311 29.762 -0.001 0.000 1.377 3 H HN 0.466 nan 8.280 nan 0.000 0.572 4 L N 3.954 125.243 121.223 0.109 0.000 2.053 4 L HA -0.193 4.147 4.340 -0.000 0.000 0.572 4 L C -1.148 175.744 176.870 0.036 0.000 1.000 4 L CA -0.027 54.840 54.840 0.046 0.000 1.241 4 L CB -0.254 41.824 42.059 0.031 0.000 1.982 4 L HN 0.858 nan 8.230 nan 0.000 1.021 5 K N 2.172 122.586 120.400 0.024 0.000 2.612 5 K HA 0.284 4.604 4.320 -0.000 0.000 0.177 5 K C -0.138 176.468 176.600 0.010 0.000 1.333 5 K CA 0.491 56.788 56.287 0.017 0.000 1.120 5 K CB 0.519 33.031 32.500 0.019 0.000 1.121 5 K HN 0.802 nan 8.250 nan 0.000 0.556 6 S N -0.434 115.271 115.700 0.008 0.000 2.600 6 S HA 0.831 5.301 4.470 -0.000 0.000 0.300 6 S C 0.367 174.967 174.600 -0.001 0.000 1.087 6 S CA -0.670 57.532 58.200 0.003 0.000 0.965 6 S CB 2.519 65.721 63.200 0.002 0.000 1.089 6 S HN 0.140 nan 8.310 nan 0.000 0.496 7 G N 0.002 108.801 108.800 -0.002 0.000 2.491 7 G HA2 0.704 4.664 3.960 -0.000 0.000 0.327 7 G HA3 0.704 4.664 3.960 -0.000 0.000 0.327 7 G C -1.071 173.830 174.900 0.001 0.000 1.189 7 G CA -0.937 44.162 45.100 -0.003 0.000 0.956 7 G HN 0.720 nan 8.290 nan 0.000 0.491 8 R N -0.882 119.621 120.500 0.004 0.000 1.490 8 R HA -0.062 4.278 4.340 -0.000 0.000 0.422 8 R C -0.438 175.874 176.300 0.019 0.000 1.172 8 R CA -0.406 55.705 56.100 0.018 0.000 0.585 8 R CB -1.319 28.995 30.300 0.024 0.000 2.337 8 R HN 0.860 nan 8.270 nan 0.000 0.522 9 K N 2.915 123.331 120.400 0.026 0.000 2.295 9 K HA 0.663 4.983 4.320 -0.000 0.000 0.270 9 K C -0.506 176.120 176.600 0.044 0.000 1.011 9 K CA -0.119 56.182 56.287 0.024 0.000 0.953 9 K CB 0.579 33.091 32.500 0.020 0.000 0.956 9 K HN 0.472 nan 8.250 nan 0.000 0.477 10 L N 2.951 124.179 121.223 0.008 0.000 2.666 10 L HA 0.324 4.664 4.340 -0.000 0.000 0.259 10 L C -0.871 175.965 176.870 -0.058 0.000 0.919 10 L CA -0.968 53.860 54.840 -0.019 0.000 0.927 10 L CB 1.751 43.793 42.059 -0.029 0.000 1.423 10 L HN 0.717 nan 8.230 nan 0.000 0.426 11 N N 2.035 120.674 118.700 -0.102 0.000 2.629 11 N HA 0.681 5.421 4.740 -0.000 0.000 0.279 11 N C -1.007 174.380 175.510 -0.205 0.000 1.344 11 N CA -0.390 52.584 53.050 -0.126 0.000 0.789 11 N CB 2.661 41.074 38.487 -0.124 0.000 1.508 11 N HN 0.688 nan 8.380 nan 0.000 0.516 12 R N -1.100 119.266 120.500 -0.224 0.000 3.829 12 R HA -0.228 4.112 4.340 -0.000 0.000 0.511 12 R C -0.885 175.298 176.300 -0.195 0.000 0.243 12 R CA 0.684 56.584 56.100 -0.334 0.000 1.594 12 R CB -1.286 28.620 30.300 -0.656 0.000 1.067 12 R HN 0.887 nan 8.270 nan 0.000 0.536 13 H N -0.605 118.441 119.070 -0.041 0.000 2.488 13 H HA 0.459 5.015 4.556 0.000 0.000 0.347 13 H C 1.197 176.503 175.328 -0.037 0.000 1.174 13 H CA -0.471 55.560 56.048 -0.029 0.000 1.307 13 H CB 1.195 30.956 29.762 -0.001 0.000 1.517 13 H HN 0.670 nan 8.280 nan 0.000 0.554 14 S N 1.219 117.007 115.700 0.147 0.000 2.444 14 S HA -0.404 4.066 4.470 -0.000 0.000 0.274 14 S C 2.279 176.926 174.600 0.079 0.000 1.130 14 S CA 2.388 60.627 58.200 0.066 0.000 1.243 14 S CB -1.426 61.806 63.200 0.053 0.000 1.166 14 S HN 0.811 nan 8.310 nan 0.000 0.439 15 S N 1.505 117.343 115.700 0.230 0.000 2.369 15 S HA -0.328 4.142 4.470 -0.000 0.000 0.225 15 S C 2.059 176.715 174.600 0.093 0.000 1.043 15 S CA 1.910 60.220 58.200 0.183 0.000 1.074 15 S CB -1.056 62.294 63.200 0.250 0.000 0.962 15 S HN 0.759 nan 8.310 nan 0.000 0.433 16 H N 1.482 120.468 119.070 -0.140 0.000 2.321 16 H HA 0.037 4.593 4.556 0.000 0.000 0.300 16 H C 2.470 177.616 175.328 -0.304 0.000 1.087 16 H CA 2.179 58.032 56.048 -0.324 0.000 1.319 16 H CB -0.623 28.724 29.762 -0.691 0.000 1.379 16 H HN 0.437 nan 8.280 nan 0.000 0.501 17 R N -0.077 120.297 120.500 -0.211 0.000 2.103 17 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 17 R C 2.757 178.685 176.300 -0.620 0.000 1.142 17 R CA 1.429 57.257 56.100 -0.453 0.000 0.960 17 R CB -0.363 29.675 30.300 -0.437 0.000 0.858 17 R HN 0.328 nan 8.270 nan 0.000 0.439 18 L N -0.055 120.951 121.223 -0.361 0.000 1.994 18 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 18 L C 2.469 179.224 176.870 -0.191 0.000 1.071 18 L CA 1.620 56.291 54.840 -0.282 0.000 0.745 18 L CB -0.589 41.418 42.059 -0.087 0.000 0.892 18 L HN 0.347 nan 8.230 nan 0.000 0.431 19 A N -0.238 122.524 122.820 -0.096 0.000 1.948 19 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 19 A C 2.128 179.691 177.584 -0.034 0.000 1.177 19 A CA 2.081 54.096 52.037 -0.037 0.000 0.636 19 A CB -0.825 18.156 19.000 -0.031 0.000 0.815 19 A HN 0.455 nan 8.150 nan 0.000 0.449 20 L N -1.015 120.166 121.223 -0.070 0.000 1.994 20 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 20 L C 2.393 179.276 176.870 0.022 0.000 1.071 20 L CA 2.012 56.833 54.840 -0.031 0.000 0.745 20 L CB -0.959 41.039 42.059 -0.101 0.000 0.892 20 L HN 0.567 nan 8.230 nan 0.000 0.431 21 Y N -0.409 119.721 120.300 -0.283 0.000 2.128 21 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 21 Y C 2.752 178.418 175.900 -0.389 0.000 1.154 21 Y CA 1.107 58.864 58.100 -0.570 0.000 1.149 21 Y CB -0.279 37.464 38.460 -1.195 0.000 0.976 21 Y HN 0.227 nan 8.280 nan 0.000 0.505 22 R N 0.507 120.992 120.500 -0.025 0.000 2.070 22 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 22 R C 1.841 178.218 176.300 0.129 0.000 1.138 22 R CA 1.850 58.054 56.100 0.174 0.000 0.936 22 R CB -0.635 29.758 30.300 0.155 0.000 0.839 22 R HN 0.514 nan 8.270 nan 0.000 0.429 23 N N 0.330 119.074 118.700 0.074 0.000 2.272 23 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 23 N C 1.833 177.388 175.510 0.074 0.000 1.014 23 N CA 0.795 53.884 53.050 0.065 0.000 0.870 23 N CB 0.017 38.531 38.487 0.045 0.000 0.975 23 N HN 0.375 nan 8.380 nan 0.000 0.433 24 Q N 0.427 120.275 119.800 0.080 0.000 2.123 24 Q HA 0.059 4.399 4.340 -0.000 0.000 0.196 24 Q C 2.287 178.351 176.000 0.107 0.000 0.958 24 Q CA 0.780 56.632 55.803 0.082 0.000 0.841 24 Q CB -0.009 28.768 28.738 0.066 0.000 0.915 24 Q HN 0.361 nan 8.270 nan 0.000 0.455 25 A N 1.800 124.717 122.820 0.161 0.000 1.933 25 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 25 A C 1.968 179.631 177.584 0.132 0.000 1.175 25 A CA 1.466 53.626 52.037 0.205 0.000 0.628 25 A CB -0.282 18.946 19.000 0.380 0.000 0.814 25 A HN 0.182 nan 8.150 nan 0.000 0.444 26 K N -0.077 120.391 120.400 0.113 0.000 1.991 26 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 26 K C 2.393 179.000 176.600 0.011 0.000 1.049 26 K CA 1.631 57.952 56.287 0.057 0.000 0.932 26 K CB -0.358 32.171 32.500 0.048 0.000 0.717 26 K HN 0.435 nan 8.250 nan 0.000 0.441 27 S N 1.806 117.526 115.700 0.033 0.000 2.372 27 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 27 S C 1.878 176.502 174.600 0.040 0.000 1.044 27 S CA 1.313 59.537 58.200 0.040 0.000 1.050 27 S CB -0.426 62.845 63.200 0.119 0.000 0.901 27 S HN 0.245 nan 8.310 nan 0.000 0.447 28 L N 1.053 122.321 121.223 0.076 0.000 1.932 28 L HA -0.150 4.190 4.340 -0.000 0.000 0.217 28 L C 2.166 179.070 176.870 0.057 0.000 1.077 28 L CA 1.374 56.266 54.840 0.087 0.000 0.765 28 L CB -0.550 41.563 42.059 0.089 0.000 0.888 28 L HN 0.249 nan 8.230 nan 0.000 0.433 29 L N -0.058 121.196 121.223 0.050 0.000 2.030 29 L HA -0.339 4.001 4.340 -0.000 0.000 0.222 29 L C 2.633 179.502 176.870 -0.002 0.000 1.082 29 L CA 2.486 57.351 54.840 0.041 0.000 0.785 29 L CB -2.117 39.970 42.059 0.047 0.000 0.895 29 L HN 0.398 nan 8.230 nan 0.000 0.439 30 T N -1.437 113.065 114.554 -0.087 0.000 2.652 30 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 30 T C 1.646 176.236 174.700 -0.183 0.000 1.039 30 T CA 1.704 63.678 62.100 -0.210 0.000 1.153 30 T CB -0.217 68.374 68.868 -0.461 0.000 0.863 30 T HN 0.412 nan 8.240 nan 0.000 0.428 31 H N -0.697 118.400 119.070 0.044 0.000 2.595 31 H HA 0.322 4.878 4.556 -0.000 0.000 0.265 31 H C 2.190 177.543 175.328 0.042 0.000 0.953 31 H CA 0.673 56.744 56.048 0.039 0.000 1.197 31 H CB -0.009 29.773 29.762 0.034 0.000 1.438 31 H HN 0.557 nan 8.280 nan 0.000 0.531 32 G N 1.180 110.068 108.800 0.147 0.000 2.458 32 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.237 32 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.237 32 G C 0.722 175.685 174.900 0.106 0.000 1.113 32 G CA 0.541 45.710 45.100 0.115 0.000 0.655 32 G HN 0.469 nan 8.290 nan 0.000 0.513 33 R N -0.073 120.494 120.500 0.113 0.000 2.575 33 R HA 0.726 5.066 4.340 -0.000 0.000 0.293 33 R C -1.254 175.097 176.300 0.086 0.000 0.983 33 R CA -0.791 55.357 56.100 0.080 0.000 0.887 33 R CB 1.028 31.360 30.300 0.054 0.000 1.184 33 R HN 0.130 nan 8.270 nan 0.000 0.445 34 I N 1.770 122.382 120.570 0.069 0.000 2.865 34 I HA 0.395 4.565 4.170 -0.000 0.000 0.302 34 I C -0.689 175.452 176.117 0.040 0.000 1.140 34 I CA -0.622 60.717 61.300 0.066 0.000 1.021 34 I CB 2.686 40.737 38.000 0.087 0.000 1.233 34 I HN 0.622 nan 8.210 nan 0.000 0.427 35 T N 3.897 118.469 114.554 0.029 0.000 2.840 35 T HA 0.704 5.054 4.350 -0.000 0.000 0.287 35 T C 0.051 174.763 174.700 0.019 0.000 0.991 35 T CA -0.477 61.634 62.100 0.019 0.000 0.964 35 T CB 1.487 70.361 68.868 0.009 0.000 0.954 35 T HN 0.824 nan 8.240 nan 0.000 0.438 36 T N -0.976 113.588 114.554 0.017 0.000 2.590 36 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 36 T C 0.226 174.930 174.700 0.007 0.000 0.989 36 T CA -0.767 61.341 62.100 0.014 0.000 1.091 36 T CB 0.798 69.676 68.868 0.017 0.000 1.460 36 T HN 0.544 nan 8.240 nan 0.000 0.499 37 T N -0.476 114.081 114.554 0.005 0.000 2.904 37 T HA 0.394 4.744 4.350 -0.000 0.000 0.290 37 T C 1.572 176.271 174.700 -0.002 0.000 1.018 37 T CA -0.303 61.797 62.100 0.000 0.000 1.075 37 T CB 0.682 69.548 68.868 -0.003 0.000 0.986 37 T HN 0.481 nan 8.240 nan 0.000 0.523 38 V N 3.571 123.483 119.914 -0.003 0.000 2.250 38 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 38 V C -0.409 175.679 176.094 -0.009 0.000 1.060 38 V CA 1.999 64.296 62.300 -0.005 0.000 1.030 38 V CB -1.808 30.012 31.823 -0.005 0.000 0.643 38 V HN 0.764 nan 8.190 nan 0.000 0.445 39 P HA -0.158 nan 4.420 nan 0.000 0.213 39 P C 1.704 178.997 177.300 -0.012 0.000 1.170 39 P CA 1.441 64.534 63.100 -0.010 0.000 0.898 39 P CB -0.116 31.579 31.700 -0.009 0.000 0.787 40 K N -0.816 119.582 120.400 -0.004 0.000 2.218 40 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 40 K C 1.954 178.542 176.600 -0.020 0.000 1.046 40 K CA 1.476 57.765 56.287 0.003 0.000 0.933 40 K CB -0.479 32.029 32.500 0.013 0.000 0.728 40 K HN 0.074 nan 8.250 nan 0.000 0.454 41 A N 1.361 124.170 122.820 -0.018 0.000 1.850 41 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 41 A C 1.736 179.297 177.584 -0.039 0.000 1.208 41 A CA 1.043 53.068 52.037 -0.021 0.000 0.609 41 A CB -0.229 18.767 19.000 -0.007 0.000 0.860 41 A HN 0.125 nan 8.150 nan 0.000 0.448 42 K N -0.456 119.924 120.400 -0.034 0.000 2.173 42 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 42 K C 1.935 178.493 176.600 -0.070 0.000 1.046 42 K CA 1.824 58.086 56.287 -0.041 0.000 0.929 42 K CB -0.089 32.392 32.500 -0.031 0.000 0.720 42 K HN 0.484 nan 8.250 nan 0.000 0.453 43 E N 1.005 121.144 120.200 -0.100 0.000 2.076 43 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 43 E C 1.710 178.136 176.600 -0.290 0.000 0.979 43 E CA 0.362 56.642 56.400 -0.200 0.000 0.807 43 E CB -0.101 29.468 29.700 -0.219 0.000 0.761 43 E HN 0.094 nan 8.360 nan 0.000 0.454 44 L N 0.757 121.846 121.223 -0.223 0.000 2.261 44 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 44 L C 2.032 178.880 176.870 -0.037 0.000 1.114 44 L CA 1.348 56.097 54.840 -0.152 0.000 0.777 44 L CB -0.355 41.670 42.059 -0.057 0.000 0.910 44 L HN 0.151 nan 8.230 nan 0.000 0.440 45 R N -0.134 120.335 120.500 -0.053 0.000 2.256 45 R HA -0.192 4.148 4.340 -0.000 0.000 0.216 45 R C 2.030 178.317 176.300 -0.022 0.000 1.080 45 R CA 1.991 58.072 56.100 -0.032 0.000 0.848 45 R CB -0.943 29.330 30.300 -0.046 0.000 0.794 45 R HN 0.433 nan 8.270 nan 0.000 0.438 46 G N -0.726 108.051 108.800 -0.039 0.000 2.615 46 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.213 46 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.213 46 G C 1.056 175.966 174.900 0.018 0.000 1.135 46 G CA 0.277 45.355 45.100 -0.036 0.000 0.772 46 G HN 0.357 nan 8.290 nan 0.000 0.542 47 F N 0.743 120.623 119.950 -0.116 0.000 2.179 47 F HA 0.040 4.567 4.527 -0.000 0.000 0.292 47 F C 2.522 178.327 175.800 0.008 0.000 1.089 47 F CA 1.021 58.975 58.000 -0.078 0.000 1.295 47 F CB -0.035 38.862 39.000 -0.172 0.000 1.041 47 F HN 0.006 nan 8.300 nan 0.000 0.487 48 V N 0.087 120.055 119.914 0.091 0.000 2.379 48 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 48 V C 1.906 177.986 176.094 -0.023 0.000 1.044 48 V CA 1.965 64.277 62.300 0.020 0.000 1.036 48 V CB -0.885 30.985 31.823 0.077 0.000 0.664 48 V HN 0.188 nan 8.190 nan 0.000 0.453 49 D N -0.212 120.170 120.400 -0.030 0.000 2.154 49 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 49 D C 2.096 178.384 176.300 -0.020 0.000 1.003 49 D CA 2.143 56.096 54.000 -0.078 0.000 0.849 49 D CB -0.306 40.384 40.800 -0.183 0.000 0.942 49 D HN 0.676 nan 8.370 nan 0.000 0.446 50 H N -0.593 118.395 119.070 -0.136 0.000 2.352 50 H HA -0.088 4.467 4.556 -0.000 0.000 0.299 50 H C 1.803 177.082 175.328 -0.081 0.000 1.097 50 H CA 1.264 57.234 56.048 -0.130 0.000 1.311 50 H CB -0.323 29.317 29.762 -0.204 0.000 1.377 50 H HN 0.038 nan 8.280 nan 0.000 0.504 51 L N 0.168 121.275 121.223 -0.193 0.000 2.017 51 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 51 L C 2.444 179.249 176.870 -0.110 0.000 1.073 51 L CA 1.166 55.893 54.840 -0.189 0.000 0.745 51 L CB -0.818 41.166 42.059 -0.125 0.000 0.894 51 L HN 0.403 nan 8.230 nan 0.000 0.432 52 I N -0.977 119.577 120.570 -0.027 0.000 2.127 52 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 52 I C 2.599 178.709 176.117 -0.012 0.000 1.075 52 I CA 1.637 62.934 61.300 -0.004 0.000 1.334 52 I CB -1.312 36.727 38.000 0.066 0.000 1.040 52 I HN 0.448 nan 8.210 nan 0.000 0.405 53 H N 1.031 120.132 119.070 0.050 0.000 2.353 53 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 53 H C 2.189 177.427 175.328 -0.150 0.000 1.103 53 H CA 1.669 57.755 56.048 0.062 0.000 1.293 53 H CB -0.114 29.678 29.762 0.050 0.000 1.372 53 H HN 0.115 nan 8.280 nan 0.000 0.501 54 L N 0.743 121.920 121.223 -0.078 0.000 2.131 54 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 54 L C 2.846 179.538 176.870 -0.298 0.000 1.092 54 L CA 1.556 56.296 54.840 -0.166 0.000 0.759 54 L CB -0.974 40.915 42.059 -0.285 0.000 0.903 54 L HN 0.323 nan 8.230 nan 0.000 0.435 55 A N -1.136 121.417 122.820 -0.444 0.000 1.969 55 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 55 A C 2.239 179.328 177.584 -0.825 0.000 1.169 55 A CA 1.249 52.644 52.037 -1.070 0.000 0.635 55 A CB -0.377 18.206 19.000 -0.696 0.000 0.810 55 A HN 0.384 nan 8.150 nan 0.000 0.445 56 K N -0.651 119.475 120.400 -0.455 0.000 2.362 56 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 56 K C 2.062 178.501 176.600 -0.269 0.000 1.046 56 K CA 0.892 56.970 56.287 -0.348 0.000 0.952 56 K CB -0.077 32.202 32.500 -0.368 0.000 0.753 56 K HN 0.395 nan 8.250 nan 0.000 0.466 57 R N -0.607 119.746 120.500 -0.244 0.000 2.100 57 R HA -0.029 4.311 4.340 -0.000 0.000 0.220 57 R C 1.638 177.882 176.300 -0.094 0.000 1.091 57 R CA 0.966 56.997 56.100 -0.115 0.000 0.986 57 R CB 0.047 30.327 30.300 -0.034 0.000 0.888 57 R HN 0.395 nan 8.270 nan 0.000 0.444 58 G N 1.772 110.468 108.800 -0.174 0.000 2.353 58 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.258 58 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.258 58 G C -0.130 174.889 174.900 0.197 0.000 1.013 58 G CA 0.700 45.812 45.100 0.021 0.000 0.622 58 G HN 0.552 nan 8.290 nan 0.000 0.535 59 D N 1.109 121.587 120.400 0.130 0.000 2.400 59 D HA 0.275 4.915 4.640 -0.000 0.000 0.238 59 D C 1.574 177.987 176.300 0.190 0.000 1.157 59 D CA -0.136 53.948 54.000 0.139 0.000 0.889 59 D CB 0.540 41.407 40.800 0.111 0.000 1.199 59 D HN 0.252 nan 8.370 nan 0.000 0.436 60 L N 1.035 122.344 121.223 0.144 0.000 2.021 60 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 60 L C 2.293 179.268 176.870 0.175 0.000 1.074 60 L CA 2.074 56.989 54.840 0.126 0.000 0.760 60 L CB -0.919 41.192 42.059 0.086 0.000 0.889 60 L HN 0.690 nan 8.230 nan 0.000 0.433 61 H N -1.190 117.919 119.070 0.066 0.000 2.289 61 H HA -0.246 4.310 4.556 -0.000 0.000 0.296 61 H C 2.032 177.413 175.328 0.090 0.000 1.091 61 H CA 1.354 57.439 56.048 0.063 0.000 1.274 61 H CB 0.184 29.978 29.762 0.053 0.000 1.364 61 H HN 0.540 nan 8.280 nan 0.000 0.490 62 A N 1.230 124.150 122.820 0.167 0.000 1.859 62 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 62 A C 2.444 180.172 177.584 0.241 0.000 1.198 62 A CA 1.854 53.973 52.037 0.136 0.000 0.629 62 A CB -0.910 18.180 19.000 0.150 0.000 0.830 62 A HN 0.458 nan 8.150 nan 0.000 0.446 63 R N -0.739 119.962 120.500 0.335 0.000 2.113 63 R HA -0.216 4.124 4.340 -0.000 0.000 0.244 63 R C 2.542 178.835 176.300 -0.010 0.000 1.142 63 R CA 2.154 58.279 56.100 0.041 0.000 0.953 63 R CB -0.261 29.933 30.300 -0.176 0.000 0.860 63 R HN 0.580 nan 8.270 nan 0.000 0.438 64 R N -0.319 120.187 120.500 0.011 0.000 2.066 64 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 64 R C 2.276 178.560 176.300 -0.026 0.000 1.131 64 R CA 1.113 57.208 56.100 -0.007 0.000 0.955 64 R CB -0.357 29.958 30.300 0.025 0.000 0.851 64 R HN 0.132 nan 8.270 nan 0.000 0.432 65 L N 0.308 121.487 121.223 -0.074 0.000 2.042 65 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 65 L C 2.190 179.054 176.870 -0.009 0.000 1.076 65 L CA 1.524 56.315 54.840 -0.082 0.000 0.749 65 L CB -0.524 41.441 42.059 -0.156 0.000 0.893 65 L HN -0.002 nan 8.230 nan 0.000 0.432 66 V N -1.254 118.677 119.914 0.027 0.000 2.667 66 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 66 V C 2.348 178.463 176.094 0.034 0.000 1.065 66 V CA 0.526 62.856 62.300 0.050 0.000 1.083 66 V CB -0.393 31.522 31.823 0.153 0.000 0.692 66 V HN 0.288 nan 8.190 nan 0.000 0.468 67 L N 0.103 121.331 121.223 0.008 0.000 2.265 67 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 67 L C 2.551 179.433 176.870 0.019 0.000 1.117 67 L CA 1.667 56.504 54.840 -0.004 0.000 0.782 67 L CB -1.134 40.909 42.059 -0.028 0.000 0.914 67 L HN 0.342 nan 8.230 nan 0.000 0.441 68 R N -0.269 120.247 120.500 0.027 0.000 2.105 68 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 68 R C 1.609 177.953 176.300 0.073 0.000 1.135 68 R CA 2.013 58.139 56.100 0.043 0.000 0.967 68 R CB 0.015 30.340 30.300 0.042 0.000 0.861 68 R HN 0.475 nan 8.270 nan 0.000 0.442 69 D N -0.498 119.957 120.400 0.092 0.000 2.414 69 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 69 D C 0.021 176.400 176.300 0.131 0.000 0.975 69 D CA 0.442 54.535 54.000 0.155 0.000 0.917 69 D CB 0.261 41.195 40.800 0.223 0.000 1.061 69 D HN -0.014 nan 8.370 nan 0.000 0.480 70 L N 2.359 123.641 121.223 0.098 0.000 2.404 70 L HA 0.185 4.525 4.340 -0.000 0.000 0.277 70 L C 1.115 178.012 176.870 0.044 0.000 1.184 70 L CA -0.248 54.638 54.840 0.076 0.000 1.013 70 L CB 0.699 42.797 42.059 0.064 0.000 1.318 70 L HN -0.020 nan 8.230 nan 0.000 0.435 71 Q N 0.925 120.751 119.800 0.043 0.000 2.234 71 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 71 Q C 0.589 176.593 176.000 0.007 0.000 0.980 71 Q CA 1.135 56.952 55.803 0.024 0.000 0.869 71 Q CB -0.015 28.739 28.738 0.026 0.000 0.912 71 Q HN 0.565 nan 8.270 nan 0.000 0.436 72 D N -0.980 119.424 120.400 0.006 0.000 2.383 72 D HA -0.039 4.601 4.640 -0.000 0.000 0.252 72 D C 0.797 177.082 176.300 -0.025 0.000 1.166 72 D CA 0.031 54.026 54.000 -0.007 0.000 0.879 72 D CB 1.265 42.062 40.800 -0.005 0.000 1.164 72 D HN -0.039 nan 8.370 nan 0.000 0.462 73 V N 4.531 124.425 119.914 -0.034 0.000 2.453 73 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 73 V C 2.179 178.237 176.094 -0.061 0.000 1.048 73 V CA 1.680 63.946 62.300 -0.057 0.000 1.049 73 V CB -0.171 31.621 31.823 -0.052 0.000 0.672 73 V HN 0.543 nan 8.190 nan 0.000 0.457 74 K N -0.452 119.924 120.400 -0.039 0.000 2.025 74 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 74 K C 2.087 178.672 176.600 -0.026 0.000 1.049 74 K CA 1.308 57.576 56.287 -0.032 0.000 0.933 74 K CB -0.418 32.070 32.500 -0.020 0.000 0.714 74 K HN 0.269 nan 8.250 nan 0.000 0.438 75 L N 0.978 122.189 121.223 -0.020 0.000 2.042 75 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 75 L C 2.111 178.984 176.870 0.005 0.000 1.076 75 L CA 1.707 56.543 54.840 -0.007 0.000 0.749 75 L CB -0.601 41.454 42.059 -0.005 0.000 0.893 75 L HN 0.137 nan 8.230 nan 0.000 0.432 76 V N 0.041 119.940 119.914 -0.024 0.000 2.515 76 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 76 V C 2.742 178.782 176.094 -0.090 0.000 1.058 76 V CA 1.336 63.610 62.300 -0.044 0.000 1.064 76 V CB -0.315 31.429 31.823 -0.132 0.000 0.675 76 V HN 0.473 nan 8.190 nan 0.000 0.461 77 R N 0.122 120.561 120.500 -0.103 0.000 2.075 77 R HA -0.194 4.146 4.340 -0.000 0.000 0.230 77 R C 2.482 178.804 176.300 0.036 0.000 1.140 77 R CA 2.079 58.131 56.100 -0.080 0.000 0.928 77 R CB -0.588 29.676 30.300 -0.060 0.000 0.834 77 R HN 0.513 nan 8.270 nan 0.000 0.429 78 K N 1.070 121.488 120.400 0.030 0.000 2.189 78 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 78 K C 2.083 178.739 176.600 0.094 0.000 1.046 78 K CA 1.335 57.652 56.287 0.050 0.000 0.928 78 K CB -0.189 32.330 32.500 0.031 0.000 0.720 78 K HN 0.193 nan 8.250 nan 0.000 0.458 79 L N 0.159 121.467 121.223 0.141 0.000 2.005 79 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 79 L C 2.176 179.207 176.870 0.267 0.000 1.072 79 L CA 1.713 56.675 54.840 0.204 0.000 0.744 79 L CB -0.434 41.785 42.059 0.266 0.000 0.895 79 L HN 0.279 nan 8.230 nan 0.000 0.433 80 F N 0.414 120.359 119.950 -0.008 0.000 2.146 80 F HA -0.242 4.285 4.527 0.000 0.000 0.298 80 F C 2.186 177.975 175.800 -0.019 0.000 1.096 80 F CA 1.184 59.175 58.000 -0.015 0.000 1.275 80 F CB -0.097 38.894 39.000 -0.015 0.000 1.008 80 F HN 0.238 nan 8.300 nan 0.000 0.480 81 D N -0.532 119.980 120.400 0.188 0.000 2.162 81 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 81 D C 1.830 178.153 176.300 0.038 0.000 0.964 81 D CA 1.113 55.165 54.000 0.086 0.000 0.847 81 D CB -0.166 40.672 40.800 0.063 0.000 0.988 81 D HN 0.315 nan 8.370 nan 0.000 0.480 82 E N -0.235 119.989 120.200 0.040 0.000 2.162 82 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 82 E C 1.638 178.235 176.600 -0.005 0.000 0.953 82 E CA 0.099 56.506 56.400 0.010 0.000 0.849 82 E CB 0.546 30.256 29.700 0.016 0.000 0.810 82 E HN 0.118 nan 8.360 nan 0.000 0.470 83 I N 1.678 122.268 120.570 0.033 0.000 2.404 83 I HA -0.062 4.108 4.170 -0.000 0.000 0.231 83 I C 2.648 178.779 176.117 0.023 0.000 1.064 83 I CA 1.056 62.387 61.300 0.052 0.000 1.383 83 I CB -1.644 36.433 38.000 0.128 0.000 1.171 83 I HN -0.009 nan 8.210 nan 0.000 0.422 84 A N 2.143 124.987 122.820 0.040 0.000 1.916 84 A HA -0.256 4.064 4.320 -0.000 0.000 0.224 84 A C 0.207 177.735 177.584 -0.094 0.000 1.366 84 A CA 3.106 55.125 52.037 -0.029 0.000 0.692 84 A CB -2.580 16.324 19.000 -0.161 0.000 0.841 84 A HN 0.332 nan 8.150 nan 0.000 0.480 85 P HA -0.225 nan 4.420 nan 0.000 0.217 85 P C 1.290 178.456 177.300 -0.224 0.000 1.162 85 P CA 1.946 64.962 63.100 -0.140 0.000 0.901 85 P CB -0.263 31.375 31.700 -0.103 0.000 0.793 86 R N -2.229 118.067 120.500 -0.340 0.000 2.226 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 86 R C 1.561 177.422 176.300 -0.732 0.000 1.161 86 R CA 1.360 57.126 56.100 -0.556 0.000 0.997 86 R CB -0.720 29.125 30.300 -0.758 0.000 0.870 86 R HN 0.398 nan 8.270 nan 0.000 0.465 87 Y N -1.113 119.048 120.300 -0.232 0.000 2.444 87 Y HA 0.199 4.749 4.550 -0.000 0.000 0.249 87 Y C 1.945 177.672 175.900 -0.290 0.000 1.134 87 Y CA -0.693 57.211 58.100 -0.328 0.000 1.261 87 Y CB -0.044 38.024 38.460 -0.654 0.000 1.143 87 Y HN -0.137 nan 8.280 nan 0.000 0.523 88 R N 1.318 121.734 120.500 -0.140 0.000 2.227 88 R HA -0.272 4.068 4.340 -0.000 0.000 0.259 88 R C 0.520 176.775 176.300 -0.075 0.000 1.139 88 R CA 2.568 58.597 56.100 -0.119 0.000 0.969 88 R CB -0.401 29.836 30.300 -0.105 0.000 0.903 88 R HN 0.388 nan 8.270 nan 0.000 0.452 89 D N -0.414 119.954 120.400 -0.053 0.000 2.305 89 D HA -0.049 4.591 4.640 -0.000 0.000 0.206 89 D C 0.854 177.169 176.300 0.025 0.000 0.974 89 D CA 0.128 54.118 54.000 -0.016 0.000 0.871 89 D CB -0.022 40.767 40.800 -0.018 0.000 0.947 89 D HN 0.203 nan 8.370 nan 0.000 0.516 90 R N 1.383 121.910 120.500 0.045 0.000 2.543 90 R HA 0.106 4.446 4.340 -0.000 0.000 0.277 90 R C -0.296 176.147 176.300 0.238 0.000 1.074 90 R CA 0.149 56.333 56.100 0.141 0.000 1.076 90 R CB 0.499 30.925 30.300 0.209 0.000 0.993 90 R HN -0.072 nan 8.270 nan 0.000 0.459 91 Q N 2.708 122.666 119.800 0.263 0.000 2.454 91 Q HA 0.281 4.621 4.340 -0.000 0.000 0.255 91 Q C -0.385 175.713 176.000 0.164 0.000 1.034 91 Q CA -0.223 55.733 55.803 0.255 0.000 0.736 91 Q CB 2.003 30.821 28.738 0.132 0.000 1.210 91 Q HN 1.038 nan 8.270 nan 0.000 0.500 92 G N 0.657 109.460 108.800 0.005 0.000 2.856 92 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.674 92 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.674 92 G C 0.459 175.168 174.900 -0.318 0.000 1.519 92 G CA -0.057 44.736 45.100 -0.510 0.000 0.940 92 G HN 1.215 nan 8.290 nan 0.000 0.564 93 G N -0.775 107.802 108.800 -0.373 0.000 2.248 93 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.263 93 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.263 93 G C 0.712 175.626 174.900 0.024 0.000 1.082 93 G CA 1.066 46.094 45.100 -0.119 0.000 0.863 93 G HN 1.583 nan 8.290 nan 0.000 0.495 94 Y N -0.712 119.483 120.300 -0.175 0.000 2.546 94 Y HA 0.245 4.795 4.550 -0.000 0.000 0.287 94 Y C 1.909 177.650 175.900 -0.264 0.000 1.158 94 Y CA 0.539 58.400 58.100 -0.398 0.000 1.307 94 Y CB 0.636 38.705 38.460 -0.652 0.000 1.036 94 Y HN 0.375 nan 8.280 nan 0.000 0.532 95 T N 0.787 115.334 114.554 -0.012 0.000 2.908 95 T HA 0.513 4.863 4.350 -0.000 0.000 0.290 95 T C -1.149 173.557 174.700 0.011 0.000 1.034 95 T CA -0.762 61.337 62.100 -0.001 0.000 1.010 95 T CB 1.714 70.573 68.868 -0.016 0.000 1.068 95 T HN 0.180 nan 8.240 nan 0.000 0.481 96 R N 2.578 123.092 120.500 0.024 0.000 2.621 96 R HA 0.728 5.068 4.340 -0.000 0.000 0.284 96 R C -2.196 174.114 176.300 0.018 0.000 0.998 96 R CA -0.599 55.514 56.100 0.023 0.000 0.895 96 R CB 1.643 31.965 30.300 0.037 0.000 1.195 96 R HN 0.462 nan 8.270 nan 0.000 0.450 97 V N 6.115 126.035 119.914 0.010 0.000 2.443 97 V HA 0.466 4.586 4.120 -0.000 0.000 0.293 97 V C -0.673 175.425 176.094 0.007 0.000 1.021 97 V CA -0.667 61.638 62.300 0.007 0.000 0.848 97 V CB 1.654 33.476 31.823 -0.001 0.000 0.998 97 V HN 0.646 nan 8.190 nan 0.000 0.424 98 L N 5.909 127.138 121.223 0.010 0.000 2.381 98 L HA 0.580 4.920 4.340 -0.000 0.000 0.274 98 L C -0.031 176.844 176.870 0.007 0.000 0.988 98 L CA -0.905 53.940 54.840 0.008 0.000 0.824 98 L CB 2.287 44.352 42.059 0.011 0.000 1.263 98 L HN 0.570 nan 8.230 nan 0.000 0.410 99 K N 3.091 123.494 120.400 0.005 0.000 2.368 99 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 99 K C -0.792 175.810 176.600 0.004 0.000 1.035 99 K CA -0.615 55.674 56.287 0.003 0.000 0.973 99 K CB 1.306 33.807 32.500 0.002 0.000 0.957 99 K HN 0.175 nan 8.250 nan 0.000 0.474 100 L N 1.856 123.081 121.223 0.004 0.000 2.399 100 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 100 L C 0.654 177.526 176.870 0.002 0.000 1.114 100 L CA -0.538 54.304 54.840 0.004 0.000 0.804 100 L CB 0.818 42.879 42.059 0.004 0.000 1.146 100 L HN 0.911 nan 8.230 nan 0.000 0.451 101 A N 1.456 124.277 122.820 0.002 0.000 2.271 101 A HA 0.617 4.937 4.320 -0.000 0.000 0.288 101 A C -0.393 177.191 177.584 0.001 0.000 1.094 101 A CA -0.251 51.787 52.037 0.002 0.000 0.828 101 A CB 0.092 19.093 19.000 0.002 0.000 1.091 101 A HN 0.801 nan 8.150 nan 0.000 0.493 102 E N -0.668 119.533 120.200 0.001 0.000 7.527 102 E HA -0.119 4.231 4.350 -0.000 0.000 0.389 102 E C -0.658 175.943 176.600 0.000 0.000 0.568 102 E CA 0.368 56.768 56.400 0.001 0.000 1.067 102 E CB -0.237 29.463 29.700 0.001 0.000 0.942 102 E HN 0.774 nan 8.360 nan 0.000 0.262 103 R N 2.016 122.516 120.500 0.000 0.000 2.606 103 R HA 0.517 4.857 4.340 -0.000 0.000 0.249 103 R C 0.184 176.484 176.300 -0.000 0.000 1.127 103 R CA -0.939 55.161 56.100 -0.000 0.000 1.133 103 R CB 0.617 30.917 30.300 -0.000 0.000 1.243 103 R HN 0.300 nan 8.270 nan 0.000 0.558 104 R N 1.301 121.801 120.500 -0.000 0.000 2.370 104 R HA 0.044 4.384 4.340 -0.000 0.000 0.309 104 R C -0.009 176.291 176.300 -0.000 0.000 1.059 104 R CA 0.180 56.280 56.100 0.000 0.000 0.981 104 R CB 0.489 30.789 30.300 0.000 0.000 0.972 104 R HN 0.297 nan 8.270 nan 0.000 0.437 105 R N 2.201 122.701 120.500 0.000 0.000 4.860 105 R HA 0.058 4.398 4.340 -0.000 0.000 0.191 105 R C 0.855 177.155 176.300 0.000 0.000 1.936 105 R CA 0.163 56.263 56.100 0.000 0.000 1.609 105 R CB 0.260 30.560 30.300 0.000 0.000 1.392 105 R HN 0.848 nan 8.270 nan 0.000 0.844 106 G N 0.443 109.243 108.800 0.000 0.000 3.894 106 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.179 106 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.179 106 G C 0.106 175.006 174.900 0.000 0.000 1.083 106 G CA 0.068 45.168 45.100 0.000 0.000 0.841 106 G HN 0.475 nan 8.290 nan 0.000 0.598 107 D N -1.749 118.651 120.400 -0.000 0.000 2.599 107 D HA 0.110 4.750 4.640 -0.000 0.000 0.472 107 D C 1.249 177.548 176.300 -0.001 0.000 1.161 107 D CA 0.765 54.764 54.000 -0.001 0.000 1.048 107 D CB -1.024 39.776 40.800 -0.001 0.000 1.602 107 D HN 1.218 nan 8.370 nan 0.000 0.380 108 G N 0.796 109.595 108.800 -0.001 0.000 2.305 108 G HA2 0.062 4.022 3.960 -0.000 0.000 0.287 108 G HA3 0.062 4.022 3.960 -0.000 0.000 0.287 108 G C 0.498 175.397 174.900 -0.002 0.000 1.036 108 G CA 0.427 45.527 45.100 -0.001 0.000 0.887 108 G HN 1.101 nan 8.290 nan 0.000 0.505 109 A N 0.812 123.631 122.820 -0.002 0.000 2.328 109 A HA 0.770 5.090 4.320 -0.000 0.000 0.284 109 A C -1.283 176.300 177.584 -0.002 0.000 1.160 109 A CA -1.329 50.707 52.037 -0.002 0.000 0.818 109 A CB 0.978 19.976 19.000 -0.003 0.000 1.087 109 A HN 0.281 nan 8.150 nan 0.000 0.504 110 P HA 0.309 nan 4.420 nan 0.000 0.276 110 P C -0.830 176.469 177.300 -0.001 0.000 1.235 110 P CA 0.195 63.295 63.100 -0.001 0.000 0.772 110 P CB 0.778 32.477 31.700 -0.002 0.000 0.871 111 L N 2.481 123.705 121.223 0.001 0.000 2.334 111 L HA 0.859 5.199 4.340 -0.000 0.000 0.270 111 L C 0.461 177.333 176.870 0.003 0.000 1.018 111 L CA -0.951 53.890 54.840 0.002 0.000 0.811 111 L CB 1.744 43.805 42.059 0.003 0.000 1.271 111 L HN 0.404 nan 8.230 nan 0.000 0.443 112 A N 1.983 124.805 122.820 0.004 0.000 2.556 112 A HA 0.783 5.103 4.320 -0.000 0.000 0.294 112 A C -1.105 176.484 177.584 0.009 0.000 1.091 112 A CA -0.586 51.454 52.037 0.005 0.000 0.704 112 A CB 1.995 20.997 19.000 0.003 0.000 1.300 112 A HN 0.730 nan 8.150 nan 0.000 0.406 113 L N -0.338 120.892 121.223 0.011 0.000 2.334 113 L HA 0.976 5.316 4.340 -0.000 0.000 0.272 113 L C -1.352 175.530 176.870 0.020 0.000 1.020 113 L CA -0.925 53.925 54.840 0.017 0.000 0.812 113 L CB 1.918 43.987 42.059 0.017 0.000 1.264 113 L HN 0.349 nan 8.230 nan 0.000 0.439 114 V N 2.036 121.966 119.914 0.028 0.000 2.380 114 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 114 V C -0.175 175.946 176.094 0.045 0.000 1.015 114 V CA -0.377 61.942 62.300 0.032 0.000 0.834 114 V CB 1.057 32.899 31.823 0.031 0.000 1.009 114 V HN 0.920 nan 8.190 nan 0.000 0.428 115 E N 2.880 123.108 120.200 0.046 0.000 2.239 115 E HA 0.517 4.867 4.350 -0.000 0.000 0.261 115 E C 0.158 176.800 176.600 0.070 0.000 1.016 115 E CA -0.748 55.687 56.400 0.059 0.000 0.882 115 E CB 1.898 31.631 29.700 0.054 0.000 1.190 115 E HN 0.584 nan 8.360 nan 0.000 0.415 116 L N 1.887 123.167 121.223 0.094 0.000 2.607 116 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 116 L C -0.636 176.344 176.870 0.184 0.000 1.123 116 L CA 0.034 54.949 54.840 0.124 0.000 0.890 116 L CB 0.559 42.711 42.059 0.156 0.000 1.103 116 L HN 0.412 nan 8.230 nan 0.000 0.468 117 V N 0.585 120.591 119.914 0.154 0.000 3.511 117 V HA -0.240 3.880 4.120 -0.000 0.000 0.502 117 V C -0.326 175.905 176.094 0.228 0.000 0.682 117 V CA 0.936 63.345 62.300 0.182 0.000 2.051 117 V CB -0.581 31.363 31.823 0.202 0.000 2.482 117 V HN 0.711 nan 8.190 nan 0.000 0.508 118 E N 0.000 120.273 120.200 0.122 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.427 56.400 0.045 0.000 0.976 118 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440