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 3pyt_1_N 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 0.000 175.839 176.300 -0.768 0.000 0.893 2 R CA 0.000 55.849 56.100 -0.418 0.000 0.921 2 R CB 0.000 30.047 30.300 -0.421 0.000 0.687 3 H N 1.180 120.253 119.070 0.005 0.000 3.427 3 H HA -0.273 4.283 4.556 0.000 0.000 0.265 3 H C 0.798 176.130 175.328 0.006 0.000 1.033 3 H CA 1.609 57.660 56.048 0.006 0.000 1.207 3 H CB -1.165 28.600 29.762 0.006 0.000 1.286 3 H HN 0.477 nan 8.280 nan 0.000 0.320 4 L N 1.072 122.244 121.223 -0.084 0.000 2.450 4 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 4 L C 2.004 178.880 176.870 0.011 0.000 1.149 4 L CA 1.346 56.174 54.840 -0.019 0.000 0.816 4 L CB -0.248 41.781 42.059 -0.050 0.000 0.932 4 L HN -0.015 nan 8.230 nan 0.000 0.449 5 K N 0.634 121.042 120.400 0.013 0.000 2.455 5 K HA -0.198 4.122 4.320 -0.000 0.000 0.200 5 K C 1.601 178.216 176.600 0.025 0.000 1.045 5 K CA 1.177 57.475 56.287 0.018 0.000 0.932 5 K CB -0.689 31.826 32.500 0.025 0.000 0.754 5 K HN 0.755 nan 8.250 nan 0.000 0.486 6 S N -1.250 114.472 115.700 0.036 0.000 2.071 6 S HA 0.377 4.847 4.470 -0.000 0.000 0.187 6 S C 0.788 175.402 174.600 0.025 0.000 1.376 6 S CA -0.129 58.091 58.200 0.034 0.000 1.398 6 S CB 0.093 63.321 63.200 0.048 0.000 0.641 6 S HN 0.278 nan 8.310 nan 0.000 0.392 7 G N -0.532 108.285 108.800 0.028 0.000 2.476 7 G HA2 0.533 4.493 3.960 -0.000 0.000 0.309 7 G HA3 0.533 4.493 3.960 -0.000 0.000 0.309 7 G C -1.110 173.806 174.900 0.027 0.000 1.575 7 G CA -0.311 44.803 45.100 0.022 0.000 0.913 7 G HN 1.445 nan 8.290 nan 0.000 0.623 8 R N -0.031 120.486 120.500 0.027 0.000 0.973 8 R HA -0.052 4.288 4.340 -0.000 0.000 0.431 8 R C -0.329 176.002 176.300 0.051 0.000 1.335 8 R CA 0.911 57.033 56.100 0.037 0.000 0.791 8 R CB -1.462 28.863 30.300 0.042 0.000 2.760 8 R HN 1.149 nan 8.270 nan 0.000 0.520 9 K N 3.819 124.251 120.400 0.055 0.000 2.399 9 K HA 0.825 5.145 4.320 -0.000 0.000 0.247 9 K C -0.522 176.125 176.600 0.078 0.000 1.036 9 K CA -0.368 55.953 56.287 0.056 0.000 0.977 9 K CB 0.897 33.421 32.500 0.039 0.000 1.272 9 K HN 0.620 nan 8.250 nan 0.000 0.501 10 L N -1.048 120.204 121.223 0.049 0.000 3.657 10 L HA 0.345 4.685 4.340 -0.000 0.000 0.264 10 L C -1.547 175.315 176.870 -0.013 0.000 0.988 10 L CA -0.876 53.975 54.840 0.017 0.000 1.245 10 L CB 1.011 43.074 42.059 0.006 0.000 1.965 10 L HN 0.650 nan 8.230 nan 0.000 0.626 11 N N 2.857 121.532 118.700 -0.042 0.000 2.284 11 N HA 0.817 5.557 4.740 -0.000 0.000 0.300 11 N C -0.537 174.901 175.510 -0.120 0.000 1.047 11 N CA -0.294 52.724 53.050 -0.055 0.000 0.821 11 N CB 2.478 40.950 38.487 -0.026 0.000 1.337 11 N HN 0.776 nan 8.380 nan 0.000 0.482 12 R N -0.453 120.000 120.500 -0.078 0.000 4.373 12 R HA -0.145 4.195 4.340 -0.000 0.000 0.183 12 R C -1.138 175.141 176.300 -0.034 0.000 0.668 12 R CA -0.325 55.712 56.100 -0.105 0.000 0.674 12 R CB -0.696 29.338 30.300 -0.444 0.000 1.360 12 R HN 0.929 nan 8.270 nan 0.000 0.390 13 H N -1.174 117.916 119.070 0.033 0.000 2.630 13 H HA 0.566 5.122 4.556 -0.000 0.000 0.343 13 H C 1.013 176.337 175.328 -0.006 0.000 1.232 13 H CA -0.238 55.819 56.048 0.015 0.000 1.294 13 H CB 1.196 30.978 29.762 0.033 0.000 1.746 13 H HN 0.576 nan 8.280 nan 0.000 0.593 14 S N -0.070 115.737 115.700 0.178 0.000 2.345 14 S HA -0.276 4.194 4.470 -0.000 0.000 0.220 14 S C 2.263 176.867 174.600 0.008 0.000 1.031 14 S CA 1.282 59.505 58.200 0.038 0.000 0.996 14 S CB -1.106 62.133 63.200 0.066 0.000 0.882 14 S HN 0.770 nan 8.310 nan 0.000 0.445 15 S N 1.621 117.444 115.700 0.205 0.000 2.392 15 S HA -0.337 4.133 4.470 -0.000 0.000 0.232 15 S C 2.008 176.588 174.600 -0.034 0.000 1.041 15 S CA 1.996 60.275 58.200 0.132 0.000 1.026 15 S CB -0.910 62.479 63.200 0.315 0.000 0.845 15 S HN 0.785 nan 8.310 nan 0.000 0.465 16 H N 1.557 120.324 119.070 -0.506 0.000 2.329 16 H HA 0.222 4.778 4.556 -0.000 0.000 0.306 16 H C 2.345 177.414 175.328 -0.432 0.000 1.062 16 H CA 1.932 57.656 56.048 -0.539 0.000 1.364 16 H CB -0.720 28.472 29.762 -0.950 0.000 1.409 16 H HN 0.526 nan 8.280 nan 0.000 0.519 17 R N 0.687 120.890 120.500 -0.495 0.000 2.113 17 R HA -0.128 4.212 4.340 -0.000 0.000 0.244 17 R C 2.387 178.227 176.300 -0.767 0.000 1.142 17 R CA 1.934 57.657 56.100 -0.628 0.000 0.953 17 R CB -0.676 29.329 30.300 -0.492 0.000 0.860 17 R HN 0.411 nan 8.270 nan 0.000 0.438 18 L N 0.643 121.582 121.223 -0.473 0.000 1.989 18 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 18 L C 2.321 179.039 176.870 -0.253 0.000 1.071 18 L CA 2.468 57.115 54.840 -0.321 0.000 0.749 18 L CB -1.502 40.502 42.059 -0.092 0.000 0.890 18 L HN 0.443 nan 8.230 nan 0.000 0.431 19 A N 0.259 122.978 122.820 -0.168 0.000 1.927 19 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 19 A C 2.252 179.748 177.584 -0.146 0.000 1.185 19 A CA 2.090 54.070 52.037 -0.096 0.000 0.639 19 A CB -0.953 18.036 19.000 -0.018 0.000 0.820 19 A HN 0.581 nan 8.150 nan 0.000 0.451 20 L N -0.778 120.291 121.223 -0.257 0.000 1.944 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.218 20 L C 2.333 179.104 176.870 -0.165 0.000 1.075 20 L CA 2.281 56.972 54.840 -0.249 0.000 0.767 20 L CB -1.399 40.424 42.059 -0.393 0.000 0.890 20 L HN 0.567 nan 8.230 nan 0.000 0.434 21 Y N -0.195 119.883 120.300 -0.370 0.000 2.029 21 Y HA -0.409 4.141 4.550 -0.000 0.000 0.269 21 Y C 2.799 178.280 175.900 -0.698 0.000 1.201 21 Y CA 1.452 59.161 58.100 -0.651 0.000 1.115 21 Y CB -0.508 37.370 38.460 -0.970 0.000 0.945 21 Y HN 0.277 nan 8.280 nan 0.000 0.497 22 R N 0.075 120.376 120.500 -0.332 0.000 2.113 22 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 22 R C 1.787 178.031 176.300 -0.094 0.000 1.142 22 R CA 1.943 57.950 56.100 -0.154 0.000 0.953 22 R CB -0.564 29.722 30.300 -0.023 0.000 0.860 22 R HN 0.433 nan 8.270 nan 0.000 0.438 23 N N 0.642 119.290 118.700 -0.088 0.000 2.142 23 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 23 N C 1.751 177.221 175.510 -0.067 0.000 1.023 23 N CA 0.977 53.991 53.050 -0.059 0.000 0.852 23 N CB -0.267 38.193 38.487 -0.045 0.000 0.998 23 N HN 0.292 nan 8.380 nan 0.000 0.424 24 Q N 0.037 119.787 119.800 -0.084 0.000 2.234 24 Q HA -0.041 4.299 4.340 -0.000 0.000 0.206 24 Q C 1.774 177.735 176.000 -0.066 0.000 0.980 24 Q CA 1.297 57.057 55.803 -0.071 0.000 0.869 24 Q CB -0.088 28.608 28.738 -0.069 0.000 0.912 24 Q HN 0.426 nan 8.270 nan 0.000 0.436 25 A N 1.458 124.233 122.820 -0.075 0.000 1.843 25 A HA -0.164 4.156 4.320 -0.000 0.000 0.213 25 A C 1.924 179.500 177.584 -0.014 0.000 1.202 25 A CA 1.202 53.239 52.037 -0.001 0.000 0.607 25 A CB -0.340 18.727 19.000 0.111 0.000 0.847 25 A HN 0.165 nan 8.150 nan 0.000 0.445 26 K N 0.160 120.548 120.400 -0.019 0.000 2.127 26 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 26 K C 2.387 178.924 176.600 -0.105 0.000 1.050 26 K CA 1.968 58.229 56.287 -0.044 0.000 0.929 26 K CB -0.307 32.169 32.500 -0.041 0.000 0.715 26 K HN 0.429 nan 8.250 nan 0.000 0.457 27 S N 0.919 116.547 115.700 -0.120 0.000 2.338 27 S HA -0.077 4.393 4.470 -0.000 0.000 0.218 27 S C 1.759 176.261 174.600 -0.163 0.000 1.032 27 S CA 0.773 58.846 58.200 -0.212 0.000 0.999 27 S CB -0.282 62.851 63.200 -0.113 0.000 0.905 27 S HN 0.236 nan 8.310 nan 0.000 0.439 28 L N 1.464 122.657 121.223 -0.050 0.000 2.034 28 L HA -0.205 4.135 4.340 -0.000 0.000 0.217 28 L C 2.112 178.985 176.870 0.005 0.000 1.077 28 L CA 1.720 56.562 54.840 0.002 0.000 0.769 28 L CB -0.601 41.464 42.059 0.009 0.000 0.890 28 L HN 0.376 nan 8.230 nan 0.000 0.435 29 L N -1.512 119.699 121.223 -0.019 0.000 2.109 29 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 29 L C 2.399 179.257 176.870 -0.019 0.000 1.086 29 L CA 1.344 56.178 54.840 -0.011 0.000 0.760 29 L CB -0.785 41.261 42.059 -0.022 0.000 0.910 29 L HN 0.218 nan 8.230 nan 0.000 0.437 30 T N -2.053 112.445 114.554 -0.093 0.000 2.951 30 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 30 T C 1.327 176.051 174.700 0.039 0.000 1.073 30 T CA 1.063 63.092 62.100 -0.118 0.000 1.134 30 T CB -0.067 68.621 68.868 -0.299 0.000 0.884 30 T HN 0.298 nan 8.240 nan 0.000 0.479 31 H N -1.208 117.873 119.070 0.018 0.000 2.893 31 H HA 0.387 4.943 4.556 0.000 0.000 0.270 31 H C 1.947 177.288 175.328 0.022 0.000 1.095 31 H CA -0.087 55.972 56.048 0.017 0.000 1.186 31 H CB 0.045 29.815 29.762 0.013 0.000 1.562 31 H HN 0.383 nan 8.280 nan 0.000 0.536 32 G N 1.300 110.181 108.800 0.135 0.000 2.650 32 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.245 32 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.245 32 G C 0.527 175.480 174.900 0.089 0.000 1.044 32 G CA 1.237 46.397 45.100 0.100 0.000 0.669 32 G HN 0.383 nan 8.290 nan 0.000 0.548 33 R N -0.836 119.723 120.500 0.098 0.000 2.673 33 R HA 0.826 5.166 4.340 -0.000 0.000 0.281 33 R C -0.836 175.514 176.300 0.084 0.000 0.991 33 R CA -0.653 55.489 56.100 0.071 0.000 0.896 33 R CB 1.778 32.106 30.300 0.047 0.000 1.201 33 R HN 0.151 nan 8.270 nan 0.000 0.457 34 I N 1.392 121.999 120.570 0.060 0.000 2.680 34 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 34 I C -0.621 175.517 176.117 0.035 0.000 1.244 34 I CA -0.549 60.788 61.300 0.060 0.000 1.042 34 I CB 2.303 40.335 38.000 0.053 0.000 1.277 34 I HN 0.728 nan 8.210 nan 0.000 0.423 35 T N 1.693 116.266 114.554 0.030 0.000 2.829 35 T HA 0.811 5.161 4.350 -0.000 0.000 0.282 35 T C -0.072 174.637 174.700 0.015 0.000 0.990 35 T CA -0.736 61.375 62.100 0.018 0.000 1.028 35 T CB 2.426 71.302 68.868 0.014 0.000 0.951 35 T HN 0.719 nan 8.240 nan 0.000 0.460 36 T N 0.658 115.217 114.554 0.008 0.000 2.722 36 T HA 0.491 4.841 4.350 -0.000 0.000 0.314 36 T C -0.455 174.245 174.700 0.000 0.000 1.675 36 T CA -0.331 61.771 62.100 0.004 0.000 1.003 36 T CB 1.274 70.143 68.868 0.001 0.000 1.602 36 T HN 1.135 nan 8.240 nan 0.000 0.496 37 T N 1.196 115.749 114.554 -0.002 0.000 2.932 37 T HA 0.277 4.627 4.350 -0.000 0.000 0.312 37 T C 1.838 176.536 174.700 -0.003 0.000 1.071 37 T CA 0.313 62.412 62.100 -0.002 0.000 1.128 37 T CB 0.322 69.188 68.868 -0.003 0.000 0.984 37 T HN 0.547 nan 8.240 nan 0.000 0.549 38 V N 4.122 124.034 119.914 -0.003 0.000 2.231 38 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 38 V C -0.294 175.796 176.094 -0.007 0.000 1.058 38 V CA 1.843 64.140 62.300 -0.005 0.000 1.022 38 V CB -2.168 29.653 31.823 -0.004 0.000 0.640 38 V HN 0.728 nan 8.190 nan 0.000 0.445 39 P HA -0.171 nan 4.420 nan 0.000 0.214 39 P C 1.777 179.077 177.300 -0.001 0.000 1.163 39 P CA 1.596 64.695 63.100 -0.002 0.000 0.883 39 P CB -0.092 31.610 31.700 0.002 0.000 0.788 40 K N -0.777 119.624 120.400 0.001 0.000 2.113 40 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 40 K C 1.960 178.553 176.600 -0.012 0.000 1.047 40 K CA 1.741 58.033 56.287 0.008 0.000 0.928 40 K CB -0.616 31.884 32.500 0.000 0.000 0.716 40 K HN 0.015 nan 8.250 nan 0.000 0.446 41 A N 0.834 123.643 122.820 -0.018 0.000 1.855 41 A HA -0.095 4.225 4.320 -0.000 0.000 0.213 41 A C 1.731 179.292 177.584 -0.040 0.000 1.195 41 A CA 1.222 53.242 52.037 -0.028 0.000 0.610 41 A CB -0.293 18.698 19.000 -0.015 0.000 0.837 41 A HN 0.164 nan 8.150 nan 0.000 0.444 42 K N -0.522 119.860 120.400 -0.030 0.000 2.286 42 K HA -0.226 4.094 4.320 -0.000 0.000 0.203 42 K C 1.884 178.452 176.600 -0.054 0.000 1.045 42 K CA 1.733 58.000 56.287 -0.032 0.000 0.935 42 K CB -0.029 32.458 32.500 -0.021 0.000 0.737 42 K HN 0.580 nan 8.250 nan 0.000 0.460 43 E N 0.776 120.929 120.200 -0.078 0.000 2.057 43 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 43 E C 1.735 178.183 176.600 -0.252 0.000 0.969 43 E CA 0.195 56.505 56.400 -0.149 0.000 0.812 43 E CB -0.077 29.543 29.700 -0.133 0.000 0.777 43 E HN 0.043 nan 8.360 nan 0.000 0.455 44 L N 1.630 122.700 121.223 -0.254 0.000 2.189 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 44 L C 2.078 178.895 176.870 -0.088 0.000 1.097 44 L CA 1.788 56.479 54.840 -0.247 0.000 0.764 44 L CB -0.818 41.148 42.059 -0.154 0.000 0.900 44 L HN 0.184 nan 8.230 nan 0.000 0.436 45 R N 0.179 120.639 120.500 -0.067 0.000 2.148 45 R HA -0.191 4.149 4.340 -0.000 0.000 0.230 45 R C 2.071 178.371 176.300 -0.001 0.000 1.120 45 R CA 2.209 58.294 56.100 -0.026 0.000 0.902 45 R CB -0.981 29.300 30.300 -0.031 0.000 0.839 45 R HN 0.442 nan 8.270 nan 0.000 0.431 46 G N -0.866 107.923 108.800 -0.018 0.000 2.653 46 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 46 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 46 G C 1.078 175.987 174.900 0.016 0.000 1.138 46 G CA 0.222 45.319 45.100 -0.005 0.000 0.782 46 G HN 0.457 nan 8.290 nan 0.000 0.535 47 F N 0.539 120.405 119.950 -0.139 0.000 2.219 47 F HA 0.034 4.561 4.527 -0.000 0.000 0.294 47 F C 2.461 178.231 175.800 -0.050 0.000 1.086 47 F CA 0.959 58.873 58.000 -0.142 0.000 1.330 47 F CB 0.245 39.097 39.000 -0.247 0.000 1.047 47 F HN 0.015 nan 8.300 nan 0.000 0.495 48 V N 0.031 120.060 119.914 0.192 0.000 2.379 48 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 48 V C 1.886 177.997 176.094 0.028 0.000 1.044 48 V CA 1.847 64.213 62.300 0.110 0.000 1.036 48 V CB -0.915 30.956 31.823 0.081 0.000 0.664 48 V HN 0.182 nan 8.190 nan 0.000 0.453 49 D N 0.163 120.603 120.400 0.067 0.000 2.192 49 D HA -0.289 4.351 4.640 -0.000 0.000 0.189 49 D C 2.028 178.394 176.300 0.109 0.000 1.007 49 D CA 2.365 56.459 54.000 0.156 0.000 0.859 49 D CB -0.464 40.425 40.800 0.148 0.000 0.936 49 D HN 0.786 nan 8.370 nan 0.000 0.447 50 H N -0.593 118.437 119.070 -0.067 0.000 2.421 50 H HA -0.006 4.550 4.556 -0.000 0.000 0.298 50 H C 1.960 177.207 175.328 -0.135 0.000 1.087 50 H CA 1.067 57.048 56.048 -0.111 0.000 1.330 50 H CB -0.154 29.489 29.762 -0.197 0.000 1.388 50 H HN 0.118 nan 8.280 nan 0.000 0.526 51 L N -0.367 120.851 121.223 -0.009 0.000 2.179 51 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 51 L C 1.954 178.682 176.870 -0.236 0.000 1.096 51 L CA 0.051 54.835 54.840 -0.093 0.000 0.779 51 L CB -0.096 41.926 42.059 -0.061 0.000 0.922 51 L HN 0.343 nan 8.230 nan 0.000 0.443 52 I N -0.559 119.848 120.570 -0.271 0.000 2.110 52 I HA -0.285 3.885 4.170 -0.000 0.000 0.236 52 I C 2.600 178.380 176.117 -0.562 0.000 1.068 52 I CA 1.553 62.572 61.300 -0.469 0.000 1.333 52 I CB -1.303 36.306 38.000 -0.651 0.000 1.054 52 I HN 0.339 nan 8.210 nan 0.000 0.402 53 H N 0.676 119.345 119.070 -0.668 0.000 2.460 53 H HA -0.176 4.380 4.556 -0.000 0.000 0.297 53 H C 2.249 177.401 175.328 -0.293 0.000 1.103 53 H CA 1.542 57.319 56.048 -0.452 0.000 1.292 53 H CB -0.058 29.639 29.762 -0.109 0.000 1.376 53 H HN 0.242 nan 8.280 nan 0.000 0.531 54 L N 0.184 121.297 121.223 -0.183 0.000 2.156 54 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 54 L C 2.666 179.488 176.870 -0.080 0.000 1.095 54 L CA 1.171 55.917 54.840 -0.156 0.000 0.770 54 L CB -0.353 41.548 42.059 -0.264 0.000 0.914 54 L HN 0.279 nan 8.230 nan 0.000 0.439 55 A N -1.092 121.586 122.820 -0.237 0.000 2.119 55 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 55 A C 2.189 179.781 177.584 0.013 0.000 1.152 55 A CA 0.870 52.759 52.037 -0.247 0.000 0.708 55 A CB -0.299 18.130 19.000 -0.952 0.000 0.805 55 A HN 0.329 nan 8.150 nan 0.000 0.460 56 K N -0.326 119.972 120.400 -0.170 0.000 2.211 56 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 56 K C 1.542 178.101 176.600 -0.069 0.000 1.047 56 K CA 0.643 56.833 56.287 -0.161 0.000 0.935 56 K CB -0.058 32.232 32.500 -0.351 0.000 0.728 56 K HN 0.472 nan 8.250 nan 0.000 0.452 57 R N -1.286 119.198 120.500 -0.027 0.000 2.584 57 R HA 0.079 4.419 4.340 -0.000 0.000 0.253 57 R C 0.922 177.275 176.300 0.089 0.000 1.251 57 R CA 0.562 56.676 56.100 0.024 0.000 1.129 57 R CB 0.782 31.103 30.300 0.034 0.000 1.239 57 R HN 0.174 nan 8.270 nan 0.000 0.595 58 G N -0.445 108.359 108.800 0.007 0.000 2.414 58 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.198 58 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.198 58 G C -0.672 174.103 174.900 -0.208 0.000 1.399 58 G CA 0.037 45.068 45.100 -0.114 0.000 0.618 58 G HN 0.767 nan 8.290 nan 0.000 1.054 59 D N 1.917 122.262 120.400 -0.092 0.000 2.622 59 D HA -0.122 4.518 4.640 -0.000 0.000 0.227 59 D C 1.985 178.222 176.300 -0.104 0.000 1.159 59 D CA 0.305 54.267 54.000 -0.065 0.000 0.865 59 D CB 0.800 41.610 40.800 0.016 0.000 1.207 59 D HN 0.454 nan 8.370 nan 0.000 0.492 60 L N 0.321 121.493 121.223 -0.084 0.000 2.265 60 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 60 L C 2.393 179.262 176.870 -0.002 0.000 1.117 60 L CA 1.007 55.794 54.840 -0.088 0.000 0.782 60 L CB -0.649 41.375 42.059 -0.059 0.000 0.914 60 L HN 0.567 nan 8.230 nan 0.000 0.441 61 H N 0.907 119.949 119.070 -0.046 0.000 2.319 61 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 61 H C 2.074 177.409 175.328 0.012 0.000 1.097 61 H CA 1.973 58.014 56.048 -0.011 0.000 1.285 61 H CB 0.277 30.036 29.762 -0.005 0.000 1.368 61 H HN 0.581 nan 8.280 nan 0.000 0.495 62 A N 1.161 123.960 122.820 -0.035 0.000 1.968 62 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 62 A C 2.533 180.177 177.584 0.101 0.000 1.169 62 A CA 1.090 53.112 52.037 -0.024 0.000 0.638 62 A CB -0.553 18.493 19.000 0.078 0.000 0.812 62 A HN 0.510 nan 8.150 nan 0.000 0.446 63 R N -0.178 120.316 120.500 -0.011 0.000 2.080 63 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 63 R C 2.270 178.630 176.300 0.099 0.000 1.137 63 R CA 1.799 57.921 56.100 0.036 0.000 0.943 63 R CB -0.329 29.795 30.300 -0.292 0.000 0.846 63 R HN 0.459 nan 8.270 nan 0.000 0.431 64 R N 0.006 120.510 120.500 0.006 0.000 2.120 64 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 64 R C 2.295 178.586 176.300 -0.016 0.000 1.123 64 R CA 1.111 57.213 56.100 0.004 0.000 0.975 64 R CB -0.343 29.957 30.300 0.001 0.000 0.866 64 R HN 0.205 nan 8.270 nan 0.000 0.446 65 L N 0.127 121.302 121.223 -0.081 0.000 2.027 65 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 65 L C 2.131 179.000 176.870 -0.002 0.000 1.074 65 L CA 1.488 56.269 54.840 -0.099 0.000 0.745 65 L CB -0.413 41.518 42.059 -0.212 0.000 0.898 65 L HN -0.070 nan 8.230 nan 0.000 0.433 66 V N -0.713 119.231 119.914 0.049 0.000 2.667 66 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 66 V C 2.348 178.481 176.094 0.065 0.000 1.065 66 V CA 0.692 63.026 62.300 0.057 0.000 1.083 66 V CB -0.291 31.558 31.823 0.043 0.000 0.692 66 V HN 0.337 nan 8.190 nan 0.000 0.468 67 L N 0.046 121.316 121.223 0.079 0.000 2.261 67 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 67 L C 2.542 179.443 176.870 0.052 0.000 1.114 67 L CA 1.804 56.685 54.840 0.068 0.000 0.777 67 L CB -0.916 41.180 42.059 0.061 0.000 0.910 67 L HN 0.358 nan 8.230 nan 0.000 0.440 68 R N -0.518 120.008 120.500 0.044 0.000 2.073 68 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 68 R C 1.817 178.156 176.300 0.065 0.000 1.134 68 R CA 1.722 57.849 56.100 0.044 0.000 0.952 68 R CB -0.030 30.289 30.300 0.032 0.000 0.850 68 R HN 0.420 nan 8.270 nan 0.000 0.433 69 D N 0.229 120.680 120.400 0.085 0.000 2.144 69 D HA 0.017 4.657 4.640 -0.000 0.000 0.207 69 D C 0.500 176.876 176.300 0.125 0.000 0.970 69 D CA 0.697 54.785 54.000 0.146 0.000 0.853 69 D CB 0.042 40.984 40.800 0.237 0.000 1.007 69 D HN 0.020 nan 8.370 nan 0.000 0.469 70 L N 1.143 122.426 121.223 0.100 0.000 2.371 70 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 70 L C 1.083 177.984 176.870 0.052 0.000 1.124 70 L CA -0.112 54.768 54.840 0.067 0.000 0.816 70 L CB 0.954 43.042 42.059 0.049 0.000 1.129 70 L HN -0.227 nan 8.230 nan 0.000 0.448 71 Q N 0.249 120.073 119.800 0.039 0.000 2.247 71 Q HA 0.082 4.422 4.340 -0.000 0.000 0.211 71 Q C -0.502 175.516 176.000 0.031 0.000 0.861 71 Q CA 0.134 55.958 55.803 0.035 0.000 0.949 71 Q CB 0.378 29.134 28.738 0.029 0.000 1.115 71 Q HN 0.570 nan 8.270 nan 0.000 0.507 72 D N -0.381 120.036 120.400 0.028 0.000 2.359 72 D HA 0.088 4.728 4.640 -0.000 0.000 0.230 72 D C 1.008 177.328 176.300 0.034 0.000 1.118 72 D CA -0.161 53.855 54.000 0.025 0.000 0.844 72 D CB 1.299 42.108 40.800 0.015 0.000 1.059 72 D HN -0.084 nan 8.370 nan 0.000 0.493 73 V N 5.377 125.313 119.914 0.036 0.000 2.220 73 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 73 V C 2.420 178.543 176.094 0.049 0.000 1.056 73 V CA 1.816 64.143 62.300 0.045 0.000 1.016 73 V CB -0.584 31.260 31.823 0.036 0.000 0.639 73 V HN 0.625 nan 8.190 nan 0.000 0.446 74 K N -0.349 120.073 120.400 0.036 0.000 2.059 74 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 74 K C 2.185 178.807 176.600 0.037 0.000 1.050 74 K CA 1.819 58.127 56.287 0.035 0.000 0.927 74 K CB -0.464 32.052 32.500 0.026 0.000 0.714 74 K HN 0.341 nan 8.250 nan 0.000 0.447 75 L N 1.502 122.742 121.223 0.028 0.000 2.093 75 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 75 L C 2.342 179.223 176.870 0.019 0.000 1.085 75 L CA 1.524 56.374 54.840 0.016 0.000 0.755 75 L CB -0.506 41.554 42.059 0.001 0.000 0.904 75 L HN 0.122 nan 8.230 nan 0.000 0.435 76 V N -2.087 117.853 119.914 0.044 0.000 2.453 76 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 76 V C 2.610 178.795 176.094 0.151 0.000 1.048 76 V CA 1.332 63.673 62.300 0.069 0.000 1.049 76 V CB -0.741 31.165 31.823 0.137 0.000 0.672 76 V HN 0.407 nan 8.190 nan 0.000 0.457 77 R N 0.813 121.392 120.500 0.133 0.000 2.122 77 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 77 R C 2.593 178.962 176.300 0.114 0.000 1.129 77 R CA 2.699 58.877 56.100 0.132 0.000 0.925 77 R CB -0.581 29.764 30.300 0.075 0.000 0.850 77 R HN 0.636 nan 8.270 nan 0.000 0.431 78 K N 0.522 120.961 120.400 0.064 0.000 2.173 78 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 78 K C 2.098 178.709 176.600 0.018 0.000 1.046 78 K CA 1.425 57.736 56.287 0.040 0.000 0.929 78 K CB -0.170 32.346 32.500 0.026 0.000 0.720 78 K HN 0.271 nan 8.250 nan 0.000 0.453 79 L N -0.085 121.125 121.223 -0.022 0.000 2.027 79 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 79 L C 2.010 178.772 176.870 -0.180 0.000 1.074 79 L CA 1.487 56.236 54.840 -0.152 0.000 0.745 79 L CB -0.238 41.634 42.059 -0.313 0.000 0.898 79 L HN 0.193 nan 8.230 nan 0.000 0.433 80 F N 0.402 120.346 119.950 -0.010 0.000 2.234 80 F HA -0.155 4.372 4.527 -0.000 0.000 0.296 80 F C 2.282 178.075 175.800 -0.012 0.000 1.089 80 F CA 1.069 59.058 58.000 -0.018 0.000 1.343 80 F CB -0.424 38.564 39.000 -0.021 0.000 1.040 80 F HN 0.164 nan 8.300 nan 0.000 0.498 81 D N -0.411 120.092 120.400 0.171 0.000 2.103 81 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 81 D C 2.083 178.415 176.300 0.054 0.000 0.978 81 D CA 1.427 55.484 54.000 0.096 0.000 0.829 81 D CB -0.236 40.608 40.800 0.074 0.000 0.981 81 D HN 0.420 nan 8.370 nan 0.000 0.464 82 E N -0.199 120.025 120.200 0.039 0.000 2.228 82 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 82 E C 2.006 178.610 176.600 0.008 0.000 0.909 82 E CA -0.005 56.405 56.400 0.017 0.000 0.911 82 E CB 0.310 30.020 29.700 0.016 0.000 0.887 82 E HN -0.037 nan 8.360 nan 0.000 0.481 83 I N 1.880 122.463 120.570 0.021 0.000 2.233 83 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 83 I C 2.690 178.872 176.117 0.107 0.000 1.093 83 I CA 1.240 62.577 61.300 0.062 0.000 1.380 83 I CB -1.387 36.647 38.000 0.056 0.000 1.067 83 I HN 0.172 nan 8.210 nan 0.000 0.413 84 A N 1.817 124.662 122.820 0.042 0.000 1.858 84 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 84 A C 0.217 177.832 177.584 0.052 0.000 1.190 84 A CA 1.547 53.610 52.037 0.043 0.000 0.617 84 A CB -2.015 16.971 19.000 -0.022 0.000 0.827 84 A HN 0.242 nan 8.150 nan 0.000 0.443 85 P HA -0.263 nan 4.420 nan 0.000 0.210 85 P C 1.142 178.404 177.300 -0.063 0.000 1.151 85 P CA 2.035 65.127 63.100 -0.013 0.000 0.949 85 P CB -0.342 31.346 31.700 -0.021 0.000 0.786 86 R N -2.205 118.196 120.500 -0.165 0.000 2.295 86 R HA -0.220 4.120 4.340 -0.000 0.000 0.265 86 R C 1.805 177.858 176.300 -0.411 0.000 1.203 86 R CA 1.692 57.587 56.100 -0.342 0.000 1.023 86 R CB -1.108 28.865 30.300 -0.545 0.000 0.880 86 R HN 0.416 nan 8.270 nan 0.000 0.481 87 Y N -0.457 119.868 120.300 0.041 0.000 2.458 87 Y HA 0.217 4.767 4.550 -0.000 0.000 0.256 87 Y C 0.902 176.872 175.900 0.115 0.000 1.159 87 Y CA -0.793 57.377 58.100 0.118 0.000 1.261 87 Y CB 0.003 38.566 38.460 0.172 0.000 1.119 87 Y HN -0.146 nan 8.280 nan 0.000 0.524 88 R N 1.160 121.737 120.500 0.128 0.000 2.873 88 R HA -0.058 4.282 4.340 -0.000 0.000 0.267 88 R C 0.496 176.855 176.300 0.099 0.000 1.009 88 R CA 1.210 57.362 56.100 0.088 0.000 1.152 88 R CB -0.132 30.190 30.300 0.036 0.000 1.047 88 R HN 0.328 nan 8.270 nan 0.000 0.470 89 D N -1.500 118.947 120.400 0.078 0.000 2.808 89 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 89 D C -0.409 175.939 176.300 0.079 0.000 1.057 89 D CA 1.755 55.793 54.000 0.064 0.000 1.026 89 D CB -0.572 40.253 40.800 0.042 0.000 1.115 89 D HN 0.522 nan 8.370 nan 0.000 0.421 90 R N 0.752 121.331 120.500 0.133 0.000 2.460 90 R HA 0.461 4.801 4.340 -0.000 0.000 0.303 90 R C -0.809 175.558 176.300 0.112 0.000 0.968 90 R CA -0.291 55.878 56.100 0.115 0.000 0.889 90 R CB 0.809 31.216 30.300 0.178 0.000 1.123 90 R HN 0.014 nan 8.270 nan 0.000 0.455 91 Q N 2.544 122.339 119.800 -0.009 0.000 2.401 91 Q HA 0.380 4.720 4.340 -0.000 0.000 0.260 91 Q C -0.286 175.617 176.000 -0.161 0.000 1.034 91 Q CA -0.125 55.688 55.803 0.017 0.000 0.737 91 Q CB 2.094 30.868 28.738 0.061 0.000 1.227 91 Q HN 1.049 nan 8.270 nan 0.000 0.488 92 G N 0.748 109.302 108.800 -0.409 0.000 2.545 92 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 92 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 92 G C 0.518 174.833 174.900 -0.974 0.000 1.314 92 G CA -0.075 44.682 45.100 -0.572 0.000 0.906 92 G HN 1.225 nan 8.290 nan 0.000 0.563 93 G N -1.417 107.094 108.800 -0.480 0.000 2.352 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.295 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.295 93 G C 0.888 175.579 174.900 -0.348 0.000 0.991 93 G CA 1.741 46.644 45.100 -0.328 0.000 0.796 93 G HN 1.661 nan 8.290 nan 0.000 0.511 94 Y N -0.354 119.850 120.300 -0.160 0.000 2.751 94 Y HA 0.279 4.829 4.550 -0.000 0.000 0.310 94 Y C 1.740 177.465 175.900 -0.291 0.000 1.176 94 Y CA 1.041 58.901 58.100 -0.400 0.000 1.360 94 Y CB 0.169 38.260 38.460 -0.615 0.000 0.999 94 Y HN 0.275 nan 8.280 nan 0.000 0.532 95 T N -0.062 114.460 114.554 -0.053 0.000 2.932 95 T HA 0.476 4.826 4.350 -0.000 0.000 0.318 95 T C -1.533 173.162 174.700 -0.008 0.000 1.265 95 T CA -0.925 61.166 62.100 -0.014 0.000 1.036 95 T CB 1.582 70.447 68.868 -0.005 0.000 1.209 95 T HN 0.174 nan 8.240 nan 0.000 0.484 96 R N 2.062 122.568 120.500 0.010 0.000 2.750 96 R HA 0.824 5.164 4.340 -0.000 0.000 0.281 96 R C -1.497 174.807 176.300 0.007 0.000 0.972 96 R CA -0.724 55.380 56.100 0.007 0.000 0.912 96 R CB 1.660 31.971 30.300 0.018 0.000 1.187 96 R HN 0.517 nan 8.270 nan 0.000 0.464 97 V N 2.146 122.060 119.914 0.001 0.000 2.686 97 V HA 0.664 4.784 4.120 -0.000 0.000 0.306 97 V C -1.638 174.457 176.094 0.000 0.000 1.065 97 V CA -0.862 61.438 62.300 0.001 0.000 0.894 97 V CB 1.700 33.520 31.823 -0.004 0.000 1.004 97 V HN 0.632 nan 8.190 nan 0.000 0.424 98 L N 5.095 126.319 121.223 0.003 0.000 2.386 98 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 98 L C -0.051 176.820 176.870 0.002 0.000 0.993 98 L CA -0.923 53.918 54.840 0.002 0.000 0.819 98 L CB 2.123 44.185 42.059 0.004 0.000 1.294 98 L HN 0.711 nan 8.230 nan 0.000 0.414 99 K N 3.492 123.892 120.400 0.000 0.000 2.322 99 K HA 0.464 4.784 4.320 -0.000 0.000 0.283 99 K C -0.439 176.162 176.600 0.001 0.000 1.042 99 K CA -0.265 56.022 56.287 0.000 0.000 0.958 99 K CB 1.003 33.503 32.500 -0.001 0.000 0.984 99 K HN 0.553 nan 8.250 nan 0.000 0.473 100 L N 1.287 122.511 121.223 0.001 0.000 2.466 100 L HA 0.225 4.565 4.340 -0.000 0.000 0.257 100 L C 1.368 178.238 176.870 0.001 0.000 1.189 100 L CA -0.492 54.349 54.840 0.002 0.000 0.813 100 L CB 0.656 42.716 42.059 0.002 0.000 1.118 100 L HN 0.821 nan 8.230 nan 0.000 0.471 101 A N 0.196 123.016 122.820 0.001 0.000 2.267 101 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 101 A C 0.783 178.367 177.584 0.000 0.000 1.192 101 A CA 0.065 52.103 52.037 0.000 0.000 0.851 101 A CB -0.118 18.882 19.000 0.000 0.000 0.881 101 A HN 0.785 nan 8.150 nan 0.000 0.494 102 E N 1.107 121.307 120.200 0.001 0.000 2.227 102 E HA 0.289 4.639 4.350 -0.000 0.000 0.282 102 E C -0.530 176.071 176.600 0.001 0.000 1.015 102 E CA -0.582 55.819 56.400 0.001 0.000 0.823 102 E CB 0.553 30.253 29.700 0.001 0.000 1.081 102 E HN 0.377 nan 8.360 nan 0.000 0.396 103 R N 2.999 123.499 120.500 0.001 0.000 2.459 103 R HA 0.241 4.581 4.340 -0.000 0.000 0.281 103 R C 0.188 176.488 176.300 0.001 0.000 1.050 103 R CA -0.630 55.470 56.100 0.001 0.000 1.055 103 R CB 0.829 31.129 30.300 0.000 0.000 1.045 103 R HN 0.432 nan 8.270 nan 0.000 0.495 104 R N 1.422 121.922 120.500 0.001 0.000 2.698 104 R HA -0.026 4.314 4.340 -0.000 0.000 0.266 104 R C 0.161 176.462 176.300 0.002 0.000 1.026 104 R CA 0.318 56.419 56.100 0.002 0.000 1.102 104 R CB 0.494 30.795 30.300 0.002 0.000 0.978 104 R HN 0.416 nan 8.270 nan 0.000 0.436 105 R N 2.170 122.671 120.500 0.002 0.000 2.490 105 R HA 0.166 4.506 4.340 -0.000 0.000 0.278 105 R C 0.158 176.459 176.300 0.002 0.000 1.069 105 R CA 0.779 56.880 56.100 0.002 0.000 1.080 105 R CB 0.763 31.064 30.300 0.001 0.000 1.030 105 R HN 0.912 nan 8.270 nan 0.000 0.491 106 G N 2.806 111.607 108.800 0.002 0.000 2.296 106 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.282 106 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.282 106 G C 0.243 175.144 174.900 0.002 0.000 1.014 106 G CA 1.129 46.231 45.100 0.002 0.000 0.812 106 G HN 0.864 nan 8.290 nan 0.000 0.508 107 D N -2.456 117.946 120.400 0.002 0.000 2.337 107 D HA 0.217 4.857 4.640 -0.000 0.000 0.349 107 D C 1.443 177.744 176.300 0.002 0.000 1.123 107 D CA 0.917 54.918 54.000 0.002 0.000 0.887 107 D CB -0.739 40.062 40.800 0.003 0.000 1.396 107 D HN 1.414 nan 8.370 nan 0.000 0.510 108 G N 1.446 110.247 108.800 0.002 0.000 2.283 108 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.280 108 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.280 108 G C 0.592 175.492 174.900 0.001 0.000 1.029 108 G CA 0.563 45.664 45.100 0.001 0.000 0.840 108 G HN 0.912 nan 8.290 nan 0.000 0.505 109 A N 0.001 122.821 122.820 0.001 0.000 2.388 109 A HA 0.713 5.033 4.320 -0.000 0.000 0.257 109 A C -1.545 176.040 177.584 0.000 0.000 1.095 109 A CA -1.017 51.020 52.037 0.000 0.000 0.791 109 A CB 0.706 19.706 19.000 0.000 0.000 1.029 109 A HN 0.224 nan 8.150 nan 0.000 0.489 110 P HA 0.519 nan 4.420 nan 0.000 0.278 110 P C -0.636 176.664 177.300 -0.000 0.000 1.238 110 P CA -0.219 62.881 63.100 -0.000 0.000 0.794 110 P CB 0.838 32.538 31.700 -0.001 0.000 0.955 111 L N 1.386 122.609 121.223 0.000 0.000 2.235 111 L HA 0.920 5.260 4.340 -0.000 0.000 0.260 111 L C -0.120 176.750 176.870 0.001 0.000 1.025 111 L CA -0.565 54.276 54.840 0.001 0.000 0.836 111 L CB 1.726 43.786 42.059 0.002 0.000 1.395 111 L HN 0.484 nan 8.230 nan 0.000 0.443 112 A N 0.545 123.366 122.820 0.002 0.000 2.483 112 A HA 0.672 4.992 4.320 -0.000 0.000 0.294 112 A C -2.396 175.190 177.584 0.004 0.000 1.077 112 A CA -0.441 51.597 52.037 0.002 0.000 0.633 112 A CB 1.001 20.001 19.000 -0.000 0.000 1.318 112 A HN 0.375 nan 8.150 nan 0.000 0.455 113 L N 0.590 121.816 121.223 0.005 0.000 2.356 113 L HA 0.715 5.055 4.340 -0.000 0.000 0.277 113 L C -0.993 175.883 176.870 0.011 0.000 0.996 113 L CA -0.461 54.385 54.840 0.010 0.000 0.822 113 L CB 1.756 43.822 42.059 0.011 0.000 1.256 113 L HN 0.577 nan 8.230 nan 0.000 0.413 114 V N 4.208 124.131 119.914 0.015 0.000 2.435 114 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 114 V C -0.349 175.762 176.094 0.028 0.000 1.030 114 V CA -0.650 61.660 62.300 0.016 0.000 0.881 114 V CB 1.619 33.449 31.823 0.011 0.000 0.983 114 V HN 0.795 nan 8.190 nan 0.000 0.445 115 E N 3.657 123.875 120.200 0.031 0.000 2.278 115 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 115 E C -1.284 175.353 176.600 0.062 0.000 0.890 115 E CA -0.778 55.650 56.400 0.047 0.000 0.770 115 E CB 1.847 31.572 29.700 0.043 0.000 1.212 115 E HN 0.651 nan 8.360 nan 0.000 0.415 116 L N 4.707 125.982 121.223 0.087 0.000 2.600 116 L HA 0.083 4.423 4.340 -0.000 0.000 0.278 116 L C 0.594 177.586 176.870 0.203 0.000 1.139 116 L CA -0.105 54.816 54.840 0.136 0.000 0.933 116 L CB 0.448 42.612 42.059 0.176 0.000 1.266 116 L HN 0.434 nan 8.230 nan 0.000 0.471 117 V N 4.561 124.585 119.914 0.184 0.000 2.814 117 V HA -0.045 4.075 4.120 -0.000 0.000 0.307 117 V C 0.250 176.510 176.094 0.277 0.000 1.089 117 V CA 0.739 63.155 62.300 0.192 0.000 1.212 117 V CB 1.370 33.273 31.823 0.133 0.000 0.912 117 V HN 0.905 nan 8.190 nan 0.000 0.497 118 E N 0.000 120.289 120.200 0.148 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.454 56.400 0.090 0.000 0.976 118 E CB 0.000 29.735 29.700 0.058 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440