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 3dal_1_A DATA FIRST_RESID -10 DATA SEQUENCE SSGLVPRGSK XXXXXXXADM TLWTEAEFEE KCTYIVNDHP WDXXXXXXXX DATA SEQUENCE VQAEASLPRN LLFKYATNSE EVIGVMSKEY IPKGTRFGPL IGEIYTNDTV DATA SEQUENCE PXXXNRKYFW RIYSRGELHH FIDGFNEEKS NWMRYVNPAH SPREQNLAAC DATA SEQUENCE QNGMNIYFYT IKPIPANQEL LVWYCRDFAE RLHYPYPGEL TMMNLTQ 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 -10 S HA 0.000 nan 4.470 nan 0.000 0.327 -10 S C 0.000 174.603 174.600 0.005 0.000 1.055 -10 S CA 0.000 58.203 58.200 0.004 0.000 1.107 -10 S CB 0.000 63.202 63.200 0.004 0.000 0.593 -9 S N 0.595 116.298 115.700 0.004 0.000 2.566 -9 S HA 0.811 5.246 4.470 -0.058 0.000 0.298 -9 S C 0.481 175.084 174.600 0.004 0.000 1.083 -9 S CA 0.097 58.299 58.200 0.005 0.000 0.978 -9 S CB 1.094 64.296 63.200 0.004 0.000 1.073 -9 S HN 2.361 nan 8.310 nan 0.000 0.491 -8 G N 0.921 109.724 108.800 0.005 0.000 2.527 -8 G HA2 -0.202 3.723 3.960 -0.058 0.000 0.227 -8 G HA3 -0.202 3.723 3.960 -0.058 0.000 0.227 -8 G C 0.432 175.335 174.900 0.004 0.000 1.291 -8 G CA -0.098 45.005 45.100 0.005 0.000 0.904 -8 G HN 0.635 nan 8.290 nan 0.000 0.577 -7 L N 0.410 121.636 121.223 0.004 0.000 2.079 -7 L HA -0.146 4.159 4.340 -0.058 0.000 0.210 -7 L C 3.165 180.037 176.870 0.003 0.000 1.081 -7 L CA 1.864 56.706 54.840 0.003 0.000 0.752 -7 L CB -0.925 41.135 42.059 0.002 0.000 0.896 -7 L HN 0.470 nan 8.230 nan 0.000 0.433 -6 V N 0.264 120.180 119.914 0.003 0.000 2.229 -6 V HA -0.158 3.928 4.120 -0.058 0.000 0.243 -6 V C 0.109 176.205 176.094 0.003 0.000 1.042 -6 V CA 1.996 64.297 62.300 0.002 0.000 1.000 -6 V CB -1.987 29.837 31.823 0.002 0.000 0.637 -6 V HN 0.400 nan 8.190 nan 0.000 0.446 -5 P HA -0.174 nan 4.420 nan 0.000 0.220 -5 P C 1.621 178.925 177.300 0.006 0.000 1.148 -5 P CA 1.340 64.444 63.100 0.005 0.000 0.803 -5 P CB -0.152 31.552 31.700 0.006 0.000 0.782 -4 R N 0.384 120.887 120.500 0.006 0.000 2.073 -4 R HA -0.051 4.255 4.340 -0.058 0.000 0.234 -4 R C 1.378 177.682 176.300 0.006 0.000 1.134 -4 R CA 1.591 57.696 56.100 0.007 0.000 0.952 -4 R CB -1.049 29.254 30.300 0.006 0.000 0.850 -4 R HN 0.218 nan 8.270 nan 0.000 0.433 -3 G N -0.209 108.593 108.800 0.004 0.000 2.633 -3 G HA2 -0.298 3.628 3.960 -0.058 0.000 0.263 -3 G HA3 -0.298 3.628 3.960 -0.058 0.000 0.263 -3 G C -0.747 174.154 174.900 0.002 0.000 1.310 -3 G CA 0.022 45.123 45.100 0.002 0.000 0.914 -3 G HN 0.478 nan 8.290 nan 0.000 0.569 -2 S N 0.611 116.311 115.700 0.001 0.000 2.565 -2 S HA 0.775 5.210 4.470 -0.058 0.000 0.290 -2 S C 0.795 175.396 174.600 0.001 0.000 1.150 -2 S CA 0.381 58.581 58.200 0.000 0.000 1.058 -2 S CB 1.621 64.820 63.200 -0.002 0.000 1.032 -2 S HN 1.218 nan 8.310 nan 0.000 0.510 8 D N 0.899 121.282 120.400 -0.029 0.000 2.325 8 D HA 0.448 5.053 4.640 -0.058 0.000 0.251 8 D C 0.846 176.911 176.300 -0.390 0.000 1.196 8 D CA 0.043 53.960 54.000 -0.138 0.000 0.866 8 D CB 0.663 41.441 40.800 -0.037 0.000 1.101 8 D HN 0.380 nan 8.370 nan 0.000 0.476 9 M N 2.180 121.371 119.600 -0.683 0.000 2.561 9 M HA -0.020 4.425 4.480 -0.058 0.000 0.238 9 M C 1.699 177.682 176.300 -0.527 0.000 1.131 9 M CA 0.074 54.566 55.300 -1.346 0.000 1.046 9 M CB 0.268 32.079 32.600 -1.315 0.000 1.532 9 M HN 0.280 nan 8.290 nan 0.000 0.497 10 T N 1.339 115.782 114.554 -0.185 0.000 2.720 10 T HA -0.103 4.212 4.350 -0.058 0.000 0.268 10 T C 1.442 176.231 174.700 0.148 0.000 1.037 10 T CA 1.220 63.347 62.100 0.045 0.000 1.144 10 T CB -0.107 68.800 68.868 0.065 0.000 0.864 10 T HN 0.416 nan 8.240 nan 0.000 0.444 11 L N -0.574 120.730 121.223 0.137 0.000 2.769 11 L HA 0.271 4.577 4.340 -0.058 0.000 0.240 11 L C -0.158 176.874 176.870 0.270 0.000 1.163 11 L CA -0.702 54.261 54.840 0.205 0.000 0.962 11 L CB 0.001 42.169 42.059 0.182 0.000 1.258 11 L HN 0.239 nan 8.230 nan 0.000 0.513 12 W N 2.181 123.444 121.300 -0.061 0.000 2.193 12 W HA 0.068 4.693 4.660 -0.058 0.000 0.338 12 W C 1.390 177.906 176.519 -0.004 0.000 1.310 12 W CA -0.776 56.445 57.345 -0.206 0.000 1.243 12 W CB 0.205 29.203 29.460 -0.770 0.000 1.165 12 W HN 0.044 nan 8.180 nan 0.000 0.566 13 T N -0.806 113.841 114.554 0.154 0.000 2.828 13 T HA 0.126 4.442 4.350 -0.058 0.000 0.290 13 T C 0.990 175.854 174.700 0.274 0.000 1.019 13 T CA -0.313 61.879 62.100 0.154 0.000 1.031 13 T CB 1.032 69.918 68.868 0.031 0.000 1.001 13 T HN 0.533 nan 8.240 nan 0.000 0.531 14 E N 0.774 121.119 120.200 0.241 0.000 2.118 14 E HA -0.123 4.193 4.350 -0.058 0.000 0.195 14 E C 2.453 179.143 176.600 0.150 0.000 0.992 14 E CA 1.195 57.741 56.400 0.244 0.000 0.804 14 E CB -0.444 29.338 29.700 0.136 0.000 0.741 14 E HN 0.796 nan 8.360 nan 0.000 0.458 15 A N 1.445 124.299 122.820 0.056 0.000 1.902 15 A HA -0.257 4.029 4.320 -0.058 0.000 0.217 15 A C 1.952 179.483 177.584 -0.088 0.000 1.181 15 A CA 1.510 53.539 52.037 -0.014 0.000 0.623 15 A CB -0.397 18.577 19.000 -0.043 0.000 0.818 15 A HN 0.171 nan 8.150 nan 0.000 0.443 16 E N -1.153 118.945 120.200 -0.169 0.000 2.058 16 E HA -0.194 4.122 4.350 -0.058 0.000 0.194 16 E C 1.708 178.075 176.600 -0.389 0.000 0.997 16 E CA 1.344 57.472 56.400 -0.454 0.000 0.801 16 E CB -0.320 28.910 29.700 -0.783 0.000 0.746 16 E HN 0.676 nan 8.360 nan 0.000 0.450 17 F N 1.340 121.213 119.950 -0.128 0.000 2.126 17 F HA -0.210 4.284 4.527 -0.056 0.000 0.299 17 F C 2.516 178.113 175.800 -0.338 0.000 1.096 17 F CA 1.672 59.524 58.000 -0.246 0.000 1.255 17 F CB -0.235 38.309 39.000 -0.759 0.000 0.997 17 F HN 0.064 nan 8.300 nan 0.000 0.479 18 E N 0.113 120.300 120.200 -0.021 0.000 2.072 18 E HA -0.220 4.095 4.350 -0.058 0.000 0.191 18 E C 1.821 178.425 176.600 0.007 0.000 0.985 18 E CA 1.329 57.759 56.400 0.051 0.000 0.801 18 E CB 0.002 29.729 29.700 0.046 0.000 0.750 18 E HN 0.238 nan 8.360 nan 0.000 0.452 19 E N 0.258 120.417 120.200 -0.069 0.000 2.285 19 E HA 0.001 4.316 4.350 -0.058 0.000 0.194 19 E C 1.055 177.586 176.600 -0.116 0.000 0.997 19 E CA 0.835 57.174 56.400 -0.102 0.000 0.845 19 E CB 0.294 29.904 29.700 -0.151 0.000 0.782 19 E HN 0.148 nan 8.360 nan 0.000 0.491 20 K N -0.420 119.896 120.400 -0.140 0.000 2.402 20 K HA 0.168 4.453 4.320 -0.058 0.000 0.204 20 K C 0.177 176.849 176.600 0.119 0.000 1.056 20 K CA 0.039 56.266 56.287 -0.100 0.000 1.069 20 K CB 0.504 32.760 32.500 -0.407 0.000 0.888 20 K HN 0.171 nan 8.250 nan 0.000 0.546 21 C N 0.009 119.415 119.300 0.178 0.000 2.689 21 C HA 0.220 4.646 4.460 -0.058 0.000 0.409 21 C C 1.693 176.762 174.990 0.132 0.000 1.293 21 C CA -0.459 58.724 59.018 0.277 0.000 2.136 21 C CB 0.834 28.842 27.740 0.446 0.000 2.719 21 C HN 0.224 nan 8.230 nan 0.000 0.644 22 T N -0.102 114.518 114.554 0.110 0.000 3.045 22 T HA 0.177 4.492 4.350 -0.058 0.000 0.239 22 T C -0.138 174.380 174.700 -0.302 0.000 1.008 22 T CA 1.054 63.070 62.100 -0.140 0.000 1.143 22 T CB -0.187 68.533 68.868 -0.246 0.000 0.894 22 T HN 0.764 nan 8.240 nan 0.000 0.451 23 Y N 0.217 120.540 120.300 0.040 0.000 2.429 23 Y HA 0.638 5.154 4.550 -0.058 0.000 0.342 23 Y C -0.319 175.541 175.900 -0.067 0.000 1.004 23 Y CA -1.337 56.752 58.100 -0.018 0.000 1.075 23 Y CB 1.218 39.654 38.460 -0.040 0.000 1.214 23 Y HN -0.006 nan 8.280 nan 0.000 0.455 24 I N 3.293 123.896 120.570 0.055 0.000 2.404 24 I HA 0.442 4.577 4.170 -0.058 0.000 0.293 24 I C -1.053 175.018 176.117 -0.077 0.000 0.992 24 I CA -0.989 60.285 61.300 -0.045 0.000 1.149 24 I CB 1.580 39.559 38.000 -0.035 0.000 1.315 24 I HN 0.250 nan 8.210 nan 0.000 0.446 25 V N 5.971 125.769 119.914 -0.192 0.000 2.378 25 V HA 0.299 4.384 4.120 -0.058 0.000 0.288 25 V C -0.100 175.990 176.094 -0.007 0.000 1.016 25 V CA -0.738 61.472 62.300 -0.151 0.000 0.840 25 V CB 1.314 32.931 31.823 -0.344 0.000 0.994 25 V HN 0.723 nan 8.190 nan 0.000 0.431 26 N N 2.827 121.546 118.700 0.032 0.000 2.483 26 N HA 0.306 5.011 4.740 -0.058 0.000 0.269 26 N C -0.625 174.962 175.510 0.129 0.000 1.209 26 N CA -0.802 52.300 53.050 0.086 0.000 0.969 26 N CB 0.637 39.151 38.487 0.045 0.000 1.173 26 N HN 0.565 nan 8.380 nan 0.000 0.475 27 D N 0.379 120.894 120.400 0.192 0.000 2.419 27 D HA -0.083 4.523 4.640 -0.058 0.000 0.236 27 D C 0.137 176.511 176.300 0.124 0.000 1.165 27 D CA 0.462 54.596 54.000 0.223 0.000 0.882 27 D CB 0.307 41.274 40.800 0.278 0.000 1.201 27 D HN 0.362 nan 8.370 nan 0.000 0.443 28 H N 1.973 121.057 119.070 0.024 0.000 2.964 28 H HA 0.078 4.599 4.556 -0.058 0.000 0.328 28 H C -2.179 173.169 175.328 0.034 0.000 1.030 28 H CA -1.051 55.000 56.048 0.005 0.000 1.445 28 H CB 0.464 30.208 29.762 -0.029 0.000 1.449 28 H HN 0.071 nan 8.280 nan 0.000 0.581 29 P HA 0.086 nan 4.420 nan 0.000 0.282 29 P C -0.072 177.376 177.300 0.248 0.000 1.262 29 P CA 0.352 63.513 63.100 0.102 0.000 0.773 29 P CB 0.025 31.726 31.700 0.001 0.000 0.879 30 W N 0.242 121.650 121.300 0.181 0.000 3.826 30 W HA 0.294 4.920 4.660 -0.058 0.000 0.176 30 W C 0.698 177.283 176.519 0.110 0.000 1.041 30 W CA 0.642 58.065 57.345 0.130 0.000 1.499 30 W CB -1.433 28.075 29.460 0.080 0.000 0.617 30 W HN 0.647 nan 8.180 nan 0.000 0.918 41 Q N 3.254 123.087 119.800 0.055 0.000 2.077 41 Q HA -0.192 4.113 4.340 -0.058 0.000 0.206 41 Q C 1.758 177.838 176.000 0.133 0.000 0.989 41 Q CA 3.164 59.013 55.803 0.076 0.000 0.853 41 Q CB -0.070 28.692 28.738 0.039 0.000 0.907 41 Q HN 1.186 nan 8.270 nan 0.000 0.418 42 A N 0.346 123.238 122.820 0.119 0.000 1.978 42 A HA -0.231 4.055 4.320 -0.058 0.000 0.220 42 A C 1.745 179.615 177.584 0.477 0.000 1.170 42 A CA 1.769 53.936 52.037 0.217 0.000 0.636 42 A CB -0.416 18.618 19.000 0.057 0.000 0.810 42 A HN 0.562 nan 8.150 nan 0.000 0.448 43 E N -0.685 119.726 120.200 0.351 0.000 2.060 43 E HA 0.082 4.397 4.350 -0.058 0.000 0.189 43 E C 2.301 179.112 176.600 0.351 0.000 0.974 43 E CA 0.623 57.279 56.400 0.427 0.000 0.808 43 E CB -0.217 29.607 29.700 0.206 0.000 0.768 43 E HN 0.562 nan 8.360 nan 0.000 0.453 44 A N 1.495 124.431 122.820 0.193 0.000 2.019 44 A HA -0.162 4.124 4.320 -0.058 0.000 0.219 44 A C 2.228 179.861 177.584 0.082 0.000 1.164 44 A CA 1.710 53.797 52.037 0.084 0.000 0.644 44 A CB -0.495 18.544 19.000 0.064 0.000 0.805 44 A HN 0.294 nan 8.150 nan 0.000 0.449 45 S N -1.059 114.761 115.700 0.200 0.000 2.562 45 S HA 0.163 4.599 4.470 -0.058 0.000 0.221 45 S C 0.540 175.242 174.600 0.170 0.000 0.975 45 S CA -0.082 58.273 58.200 0.259 0.000 0.918 45 S CB -0.656 62.761 63.200 0.362 0.000 0.772 45 S HN 0.360 nan 8.310 nan 0.000 0.531 46 L N 3.764 124.979 121.223 -0.014 0.000 2.513 46 L HA 0.341 4.647 4.340 -0.058 0.000 0.272 46 L C -2.552 174.054 176.870 -0.439 0.000 1.187 46 L CA -1.727 52.807 54.840 -0.510 0.000 0.895 46 L CB -0.118 41.572 42.059 -0.616 0.000 1.147 46 L HN -0.023 nan 8.230 nan 0.000 0.483 47 P HA 0.033 nan 4.420 nan 0.000 0.267 47 P C -0.132 177.061 177.300 -0.179 0.000 1.200 47 P CA -0.109 62.844 63.100 -0.245 0.000 0.772 47 P CB 0.302 31.875 31.700 -0.213 0.000 0.855 48 R N 2.423 122.911 120.500 -0.019 0.000 2.293 48 R HA -0.129 4.177 4.340 -0.058 0.000 0.219 48 R C 0.650 176.912 176.300 -0.064 0.000 1.091 48 R CA 1.395 57.490 56.100 -0.008 0.000 1.004 48 R CB -0.883 29.444 30.300 0.046 0.000 0.865 48 R HN 0.401 nan 8.270 nan 0.000 0.469 49 N N 0.992 119.648 118.700 -0.073 0.000 2.322 49 N HA 0.062 4.767 4.740 -0.058 0.000 0.194 49 N C 0.063 175.502 175.510 -0.118 0.000 1.126 49 N CA 0.179 53.194 53.050 -0.059 0.000 0.845 49 N CB 0.188 38.673 38.487 -0.004 0.000 0.976 49 N HN 0.250 nan 8.380 nan 0.000 0.475 50 L N -0.219 120.867 121.223 -0.230 0.000 2.301 50 L HA 0.614 4.920 4.340 -0.058 0.000 0.264 50 L C -0.517 176.138 176.870 -0.358 0.000 1.016 50 L CA -1.026 53.613 54.840 -0.335 0.000 0.821 50 L CB 2.079 43.794 42.059 -0.573 0.000 1.346 50 L HN -0.126 nan 8.230 nan 0.000 0.429 51 L N -0.043 120.971 121.223 -0.349 0.000 2.376 51 L HA 0.533 4.839 4.340 -0.058 0.000 0.258 51 L C -1.188 175.448 176.870 -0.390 0.000 1.013 51 L CA -0.570 54.072 54.840 -0.330 0.000 0.822 51 L CB 2.643 44.629 42.059 -0.123 0.000 1.388 51 L HN 0.232 nan 8.230 nan 0.000 0.413 52 F N 0.983 120.813 119.950 -0.200 0.000 2.389 52 F HA 0.338 4.831 4.527 -0.056 0.000 0.337 52 F C 0.571 176.087 175.800 -0.473 0.000 1.112 52 F CA -0.554 57.182 58.000 -0.440 0.000 1.192 52 F CB 0.638 39.160 39.000 -0.797 0.000 1.185 52 F HN 0.140 nan 8.300 nan 0.000 0.552 53 K N 2.450 122.743 120.400 -0.179 0.000 2.205 53 K HA 0.338 4.624 4.320 -0.058 0.000 0.279 53 K C -1.455 174.918 176.600 -0.379 0.000 1.027 53 K CA -0.319 55.875 56.287 -0.155 0.000 0.932 53 K CB 0.824 33.297 32.500 -0.044 0.000 1.032 53 K HN 0.479 nan 8.250 nan 0.000 0.466 54 Y N 0.060 120.376 120.300 0.027 0.000 2.485 54 Y HA 0.363 4.879 4.550 -0.057 0.000 0.345 54 Y C 0.335 176.237 175.900 0.004 0.000 0.998 54 Y CA -1.068 57.029 58.100 -0.005 0.000 1.059 54 Y CB 1.647 40.102 38.460 -0.010 0.000 1.234 54 Y HN 0.615 nan 8.280 nan 0.000 0.461 55 A N 1.270 124.181 122.820 0.153 0.000 2.483 55 A HA 0.262 4.547 4.320 -0.058 0.000 0.238 55 A C 0.214 177.856 177.584 0.097 0.000 1.070 55 A CA -0.271 51.825 52.037 0.100 0.000 0.770 55 A CB -0.300 18.745 19.000 0.076 0.000 1.008 55 A HN 0.745 nan 8.150 nan 0.000 0.497 56 T N 3.107 117.702 114.554 0.068 0.000 2.908 56 T HA 0.122 4.437 4.350 -0.058 0.000 0.301 56 T C 0.657 175.378 174.700 0.035 0.000 1.019 56 T CA 0.884 63.015 62.100 0.050 0.000 1.152 56 T CB -0.180 68.711 68.868 0.039 0.000 0.966 56 T HN 0.775 nan 8.240 nan 0.000 0.540 57 N N 0.758 119.470 118.700 0.020 0.000 2.725 57 N HA -0.162 4.544 4.740 -0.058 0.000 0.249 57 N C -0.289 175.219 175.510 -0.002 0.000 1.103 57 N CA 1.269 54.320 53.050 0.002 0.000 0.707 57 N CB -1.163 37.327 38.487 0.005 0.000 1.043 57 N HN 0.645 nan 8.380 nan 0.000 0.553 58 S N -1.883 113.819 115.700 0.003 0.000 2.607 58 S HA 0.466 4.901 4.470 -0.058 0.000 0.273 58 S C 0.251 174.845 174.600 -0.011 0.000 1.148 58 S CA -0.347 57.858 58.200 0.009 0.000 0.833 58 S CB 1.724 64.950 63.200 0.044 0.000 1.130 58 S HN 0.006 nan 8.310 nan 0.000 0.470 59 E N 0.597 120.793 120.200 -0.008 0.000 2.476 59 E HA 0.204 4.519 4.350 -0.058 0.000 0.196 59 E C 0.027 176.715 176.600 0.147 0.000 1.029 59 E CA -0.196 56.191 56.400 -0.022 0.000 0.896 59 E CB 0.575 30.234 29.700 -0.067 0.000 1.012 59 E HN 0.614 nan 8.360 nan 0.000 0.475 60 E N 1.178 121.452 120.200 0.124 0.000 2.299 60 E HA 0.083 4.399 4.350 -0.058 0.000 0.272 60 E C -0.428 176.202 176.600 0.051 0.000 1.043 60 E CA -0.181 56.264 56.400 0.076 0.000 0.895 60 E CB 0.790 30.524 29.700 0.056 0.000 1.011 60 E HN 0.015 nan 8.360 nan 0.000 0.432 61 V N 7.322 127.126 119.914 -0.183 0.000 2.555 61 V HA 0.023 4.109 4.120 -0.058 0.000 0.286 61 V C 1.063 177.021 176.094 -0.227 0.000 1.044 61 V CA 0.333 62.326 62.300 -0.511 0.000 1.026 61 V CB 0.729 31.777 31.823 -1.292 0.000 0.981 61 V HN 0.699 nan 8.190 nan 0.000 0.480 62 I N 1.428 121.904 120.570 -0.157 0.000 4.147 62 I HA 0.766 4.901 4.170 -0.058 0.000 0.329 62 I C 0.541 176.690 176.117 0.053 0.000 1.424 62 I CA 0.068 61.372 61.300 0.006 0.000 1.127 62 I CB 0.679 38.698 38.000 0.032 0.000 1.128 62 I HN 0.677 nan 8.210 nan 0.000 0.417 63 G N 0.578 109.400 108.800 0.036 0.000 2.322 63 G HA2 0.469 4.395 3.960 -0.058 0.000 0.295 63 G HA3 0.469 4.395 3.960 -0.058 0.000 0.295 63 G C -1.889 173.104 174.900 0.155 0.000 1.369 63 G CA -0.448 44.723 45.100 0.117 0.000 0.821 63 G HN -0.077 nan 8.290 nan 0.000 0.536 64 V N 1.235 121.248 119.914 0.165 0.000 2.656 64 V HA 0.782 4.867 4.120 -0.058 0.000 0.307 64 V C -0.195 175.906 176.094 0.011 0.000 1.051 64 V CA -0.738 61.635 62.300 0.123 0.000 0.893 64 V CB 1.671 33.628 31.823 0.224 0.000 0.999 64 V HN 0.763 nan 8.190 nan 0.000 0.426 65 M N 2.490 122.051 119.600 -0.064 0.000 2.662 65 M HA 0.529 4.975 4.480 -0.058 0.000 0.310 65 M C 0.085 176.318 176.300 -0.111 0.000 1.204 65 M CA -0.537 54.724 55.300 -0.065 0.000 0.891 65 M CB 2.121 34.695 32.600 -0.043 0.000 1.732 65 M HN 0.713 nan 8.290 nan 0.000 0.467 66 S N 0.359 116.010 115.700 -0.080 0.000 2.565 66 S HA 0.263 4.699 4.470 -0.058 0.000 0.276 66 S C 0.614 175.175 174.600 -0.065 0.000 1.326 66 S CA -0.523 57.628 58.200 -0.081 0.000 1.045 66 S CB 1.587 64.755 63.200 -0.053 0.000 0.918 66 S HN 0.812 nan 8.310 nan 0.000 0.505 67 K N 1.165 121.522 120.400 -0.072 0.000 2.314 67 K HA 0.064 4.349 4.320 -0.058 0.000 0.198 67 K C 0.619 177.211 176.600 -0.013 0.000 1.045 67 K CA 0.680 56.938 56.287 -0.048 0.000 0.988 67 K CB 0.131 32.592 32.500 -0.064 0.000 0.783 67 K HN 0.929 nan 8.250 nan 0.000 0.484 68 E N -2.075 118.125 120.200 -0.001 0.000 2.447 68 E HA 0.023 4.339 4.350 -0.058 0.000 0.279 68 E C -1.406 175.234 176.600 0.067 0.000 1.053 68 E CA -1.087 55.336 56.400 0.039 0.000 0.840 68 E CB 0.188 29.907 29.700 0.031 0.000 1.409 68 E HN -0.041 nan 8.360 nan 0.000 0.461 69 Y N 1.871 122.158 120.300 -0.023 0.000 2.569 69 Y HA 0.187 4.703 4.550 -0.056 0.000 0.332 69 Y C -0.487 175.391 175.900 -0.037 0.000 1.120 69 Y CA -0.117 57.970 58.100 -0.022 0.000 1.416 69 Y CB 0.428 38.873 38.460 -0.025 0.000 1.210 69 Y HN 0.304 nan 8.280 nan 0.000 0.528 70 I N 9.795 130.104 120.570 -0.436 0.000 2.312 70 I HA 0.275 4.410 4.170 -0.058 0.000 0.290 70 I C -2.290 173.500 176.117 -0.546 0.000 1.008 70 I CA -2.991 58.117 61.300 -0.320 0.000 1.226 70 I CB 0.768 38.719 38.000 -0.082 0.000 1.371 70 I HN 0.522 nan 8.210 nan 0.000 0.468 71 P HA 0.089 nan 4.420 nan 0.000 0.269 71 P C -0.076 177.175 177.300 -0.082 0.000 1.215 71 P CA -0.446 62.508 63.100 -0.243 0.000 0.780 71 P CB 0.781 32.293 31.700 -0.313 0.000 0.898 72 K N 1.453 121.869 120.400 0.027 0.000 2.469 72 K HA 0.235 4.521 4.320 -0.058 0.000 0.274 72 K C 0.850 177.572 176.600 0.203 0.000 0.983 72 K CA 0.864 57.210 56.287 0.098 0.000 0.974 72 K CB -0.639 31.914 32.500 0.089 0.000 0.913 72 K HN 0.764 nan 8.250 nan 0.000 0.493 73 G N 2.163 111.099 108.800 0.227 0.000 2.182 73 G HA2 -0.202 3.724 3.960 -0.058 0.000 0.248 73 G HA3 -0.202 3.724 3.960 -0.058 0.000 0.248 73 G C -0.261 174.861 174.900 0.369 0.000 1.042 73 G CA 0.292 45.581 45.100 0.316 0.000 0.775 73 G HN 0.618 nan 8.290 nan 0.000 0.501 74 T N 0.216 114.937 114.554 0.278 0.000 2.794 74 T HA 0.572 4.888 4.350 -0.058 0.000 0.280 74 T C 0.357 175.048 174.700 -0.015 0.000 0.987 74 T CA -0.529 61.637 62.100 0.109 0.000 0.993 74 T CB 1.766 70.579 68.868 -0.091 0.000 0.939 74 T HN 0.468 nan 8.240 nan 0.000 0.449 75 R N 2.653 123.057 120.500 -0.161 0.000 2.346 75 R HA 0.530 4.835 4.340 -0.058 0.000 0.311 75 R C -1.333 174.700 176.300 -0.445 0.000 0.983 75 R CA -0.453 55.431 56.100 -0.360 0.000 0.880 75 R CB 0.487 30.553 30.300 -0.390 0.000 1.100 75 R HN 0.448 nan 8.270 nan 0.000 0.453 76 F N 1.959 121.906 119.950 -0.005 0.000 2.492 76 F HA 0.701 5.195 4.527 -0.056 0.000 0.327 76 F C 0.994 176.803 175.800 0.016 0.000 1.079 76 F CA 0.330 58.411 58.000 0.135 0.000 0.967 76 F CB 2.344 41.556 39.000 0.355 0.000 1.169 76 F HN 0.820 nan 8.300 nan 0.000 0.472 77 G N 1.836 110.775 108.800 0.231 0.000 2.343 77 G HA2 0.115 4.040 3.960 -0.058 0.000 0.562 77 G HA3 0.115 4.040 3.960 -0.058 0.000 0.562 77 G C -3.325 171.595 174.900 0.033 0.000 1.269 77 G CA -1.290 43.761 45.100 -0.082 0.000 1.011 77 G HN 0.451 nan 8.290 nan 0.000 0.498 78 P HA 0.484 nan 4.420 nan 0.000 0.276 78 P C -0.055 176.907 177.300 -0.565 0.000 1.244 78 P CA -0.558 62.117 63.100 -0.708 0.000 0.801 78 P CB 1.284 32.593 31.700 -0.652 0.000 1.006 79 L N 2.494 123.283 121.223 -0.723 0.000 2.513 79 L HA 0.125 4.430 4.340 -0.058 0.000 0.272 79 L C -0.267 176.332 176.870 -0.451 0.000 1.187 79 L CA 0.494 54.912 54.840 -0.704 0.000 0.895 79 L CB -0.468 41.066 42.059 -0.875 0.000 1.147 79 L HN 0.150 nan 8.230 nan 0.000 0.483 80 I N 5.144 125.493 120.570 -0.369 0.000 2.441 80 I HA 0.789 4.925 4.170 -0.058 0.000 0.295 80 I C 0.595 176.597 176.117 -0.191 0.000 0.994 80 I CA -0.298 60.862 61.300 -0.234 0.000 1.144 80 I CB 0.743 38.639 38.000 -0.173 0.000 1.314 80 I HN 0.755 nan 8.210 nan 0.000 0.445 81 G N 4.819 113.530 108.800 -0.149 0.000 2.441 81 G HA2 0.307 4.232 3.960 -0.058 0.000 0.294 81 G HA3 0.307 4.232 3.960 -0.058 0.000 0.294 81 G C -1.361 173.447 174.900 -0.152 0.000 1.393 81 G CA -0.749 44.279 45.100 -0.120 0.000 0.796 81 G HN 0.470 nan 8.290 nan 0.000 0.494 82 E N -0.343 119.750 120.200 -0.180 0.000 2.398 82 E HA 0.276 4.591 4.350 -0.058 0.000 0.263 82 E C -0.130 176.158 176.600 -0.520 0.000 1.046 82 E CA -0.125 56.066 56.400 -0.348 0.000 0.908 82 E CB 1.085 30.552 29.700 -0.388 0.000 0.963 82 E HN 0.177 nan 8.360 nan 0.000 0.431 83 I N 2.881 123.111 120.570 -0.566 0.000 2.377 83 I HA 0.283 4.418 4.170 -0.058 0.000 0.293 83 I C -0.586 175.186 176.117 -0.575 0.000 0.987 83 I CA -0.581 60.458 61.300 -0.435 0.000 1.185 83 I CB 0.173 37.997 38.000 -0.294 0.000 1.341 83 I HN 0.424 nan 8.210 nan 0.000 0.455 84 Y N 2.750 123.082 120.300 0.053 0.000 2.512 84 Y HA 0.537 5.053 4.550 -0.057 0.000 0.348 84 Y C 0.753 176.770 175.900 0.195 0.000 0.990 84 Y CA -1.019 57.152 58.100 0.118 0.000 1.033 84 Y CB 1.921 40.466 38.460 0.141 0.000 1.259 84 Y HN 0.614 nan 8.280 nan 0.000 0.461 85 T N -2.544 112.185 114.554 0.291 0.000 2.923 85 T HA 0.284 4.600 4.350 -0.058 0.000 0.281 85 T C 0.843 175.704 174.700 0.269 0.000 0.995 85 T CA -0.840 61.353 62.100 0.156 0.000 0.985 85 T CB 0.995 69.852 68.868 -0.018 0.000 1.114 85 T HN 0.545 nan 8.240 nan 0.000 0.548 86 N N 0.813 119.631 118.700 0.196 0.000 2.149 86 N HA -0.129 4.577 4.740 -0.058 0.000 0.188 86 N C 1.044 176.625 175.510 0.118 0.000 1.019 86 N CA 1.343 54.520 53.050 0.210 0.000 0.857 86 N CB -0.447 38.119 38.487 0.132 0.000 0.997 86 N HN 0.609 nan 8.380 nan 0.000 0.426 87 D N -0.791 119.652 120.400 0.072 0.000 2.350 87 D HA -0.048 4.558 4.640 -0.058 0.000 0.216 87 D C 1.616 177.951 176.300 0.059 0.000 0.968 87 D CA 0.915 54.943 54.000 0.047 0.000 0.894 87 D CB 0.013 40.826 40.800 0.021 0.000 0.909 87 D HN 0.463 nan 8.370 nan 0.000 0.520 88 T N -3.922 110.691 114.554 0.100 0.000 3.016 88 T HA 0.162 4.478 4.350 -0.058 0.000 0.271 88 T C 0.548 175.304 174.700 0.094 0.000 0.968 88 T CA -0.313 61.858 62.100 0.117 0.000 0.891 88 T CB 0.025 68.989 68.868 0.160 0.000 1.149 88 T HN -0.225 nan 8.240 nan 0.000 0.524 89 V N 4.905 124.854 119.914 0.059 0.000 2.540 89 V HA 0.282 4.367 4.120 -0.058 0.000 0.297 89 V C -1.324 174.617 176.094 -0.255 0.000 1.024 89 V CA -1.195 60.995 62.300 -0.184 0.000 1.105 89 V CB -0.049 31.759 31.823 -0.024 0.000 0.938 89 V HN 0.480 nan 8.190 nan 0.000 0.482 95 R N 1.954 122.115 120.500 -0.564 0.000 2.388 95 R HA 0.121 4.426 4.340 -0.058 0.000 0.247 95 R C 1.401 177.514 176.300 -0.311 0.000 0.931 95 R CA -0.179 55.399 56.100 -0.871 0.000 1.082 95 R CB 0.417 30.097 30.300 -1.033 0.000 1.135 95 R HN 0.483 nan 8.270 nan 0.000 0.525 96 K N 0.449 120.743 120.400 -0.177 0.000 2.152 96 K HA -0.165 4.121 4.320 -0.058 0.000 0.206 96 K C 0.292 176.724 176.600 -0.281 0.000 1.048 96 K CA 1.520 57.655 56.287 -0.254 0.000 0.933 96 K CB 0.119 32.407 32.500 -0.353 0.000 0.721 96 K HN 0.200 nan 8.250 nan 0.000 0.447 97 Y N -0.641 119.792 120.300 0.222 0.000 2.681 97 Y HA 0.240 4.765 4.550 -0.041 0.000 0.267 97 Y C -0.501 175.652 175.900 0.422 0.000 1.166 97 Y CA -0.984 57.294 58.100 0.297 0.000 1.209 97 Y CB 0.311 38.972 38.460 0.334 0.000 1.161 97 Y HN -0.149 nan 8.280 nan 0.000 0.534 98 F N 0.148 120.166 119.950 0.113 0.000 2.412 98 F HA 0.287 4.797 4.527 -0.029 0.000 0.348 98 F C -0.395 175.414 175.800 0.015 0.000 1.102 98 F CA -1.126 56.966 58.000 0.153 0.000 1.196 98 F CB 0.302 39.315 39.000 0.023 0.000 1.144 98 F HN -0.016 nan 8.300 nan 0.000 0.541 99 W N 3.407 124.912 121.300 0.342 0.000 2.736 99 W HA 0.629 5.266 4.660 -0.039 0.000 0.335 99 W C -0.467 176.251 176.519 0.332 0.000 1.059 99 W CA -0.864 56.692 57.345 0.352 0.000 1.226 99 W CB 1.274 30.906 29.460 0.287 0.000 1.416 99 W HN 0.223 nan 8.180 nan 0.000 0.505 100 R N 2.773 123.623 120.500 0.584 0.000 2.368 100 R HA 0.559 4.865 4.340 -0.058 0.000 0.302 100 R C -0.632 175.705 176.300 0.060 0.000 1.002 100 R CA -0.849 55.386 56.100 0.225 0.000 0.929 100 R CB 1.202 31.630 30.300 0.214 0.000 1.073 100 R HN 0.253 nan 8.270 nan 0.000 0.464 101 I N 3.732 124.100 120.570 -0.336 0.000 2.406 101 I HA 0.287 4.422 4.170 -0.058 0.000 0.290 101 I C -0.496 175.341 176.117 -0.468 0.000 0.999 101 I CA -0.789 60.269 61.300 -0.402 0.000 1.124 101 I CB 1.274 38.812 38.000 -0.771 0.000 1.289 101 I HN 0.552 nan 8.210 nan 0.000 0.441 102 Y N 3.051 123.197 120.300 -0.257 0.000 2.457 102 Y HA 0.478 4.992 4.550 -0.060 0.000 0.333 102 Y C 0.592 176.415 175.900 -0.128 0.000 1.119 102 Y CA -0.522 57.482 58.100 -0.160 0.000 1.143 102 Y CB 2.055 40.426 38.460 -0.148 0.000 1.230 102 Y HN 0.495 nan 8.280 nan 0.000 0.469 103 S N 2.147 117.890 115.700 0.073 0.000 2.677 103 S HA 0.442 4.878 4.470 -0.058 0.000 0.283 103 S C -0.826 173.802 174.600 0.046 0.000 1.159 103 S CA -0.824 57.382 58.200 0.010 0.000 1.001 103 S CB 0.360 63.518 63.200 -0.070 0.000 1.032 103 S HN 0.762 nan 8.310 nan 0.000 0.487 104 R N 3.075 123.590 120.500 0.025 0.000 3.264 104 R HA -0.201 4.105 4.340 -0.058 0.000 0.251 104 R C 1.092 177.420 176.300 0.047 0.000 0.971 104 R CA 0.775 56.890 56.100 0.026 0.000 0.658 104 R CB -2.111 28.202 30.300 0.021 0.000 1.095 104 R HN 1.544 nan 8.270 nan 0.000 0.443 105 G N -0.928 107.905 108.800 0.056 0.000 2.175 105 G HA2 -0.336 3.589 3.960 -0.058 0.000 0.265 105 G HA3 -0.336 3.589 3.960 -0.058 0.000 0.265 105 G C -0.105 174.892 174.900 0.161 0.000 0.979 105 G CA 0.884 46.023 45.100 0.064 0.000 0.663 105 G HN 0.453 nan 8.290 nan 0.000 0.533 106 E N -0.623 119.694 120.200 0.194 0.000 2.238 106 E HA 0.518 4.834 4.350 -0.058 0.000 0.267 106 E C -0.068 176.575 176.600 0.072 0.000 0.887 106 E CA -1.270 55.232 56.400 0.170 0.000 0.769 106 E CB 2.070 31.817 29.700 0.079 0.000 1.187 106 E HN 0.248 nan 8.360 nan 0.000 0.416 107 L N 3.416 124.542 121.223 -0.161 0.000 2.540 107 L HA -0.045 4.260 4.340 -0.058 0.000 0.276 107 L C 1.043 177.688 176.870 -0.375 0.000 1.212 107 L CA 0.910 55.349 54.840 -0.668 0.000 0.893 107 L CB 0.006 41.715 42.059 -0.583 0.000 1.138 107 L HN 0.584 nan 8.230 nan 0.000 0.491 108 H N 4.673 123.445 119.070 -0.497 0.000 2.393 108 H HA 0.182 4.704 4.556 -0.058 0.000 0.301 108 H C -0.341 174.842 175.328 -0.242 0.000 1.019 108 H CA 0.908 56.794 56.048 -0.269 0.000 1.311 108 H CB 0.586 30.262 29.762 -0.145 0.000 1.475 108 H HN 0.850 nan 8.280 nan 0.000 0.572 109 H N -2.342 116.508 119.070 -0.367 0.000 2.948 109 H HA 0.222 4.743 4.556 -0.058 0.000 0.315 109 H C -1.786 173.227 175.328 -0.524 0.000 1.360 109 H CA -0.827 54.971 56.048 -0.416 0.000 1.125 109 H CB 0.610 30.302 29.762 -0.117 0.000 1.844 109 H HN -0.053 nan 8.280 nan 0.000 0.529 110 F N 0.564 120.572 119.950 0.098 0.000 2.495 110 F HA 0.523 5.022 4.527 -0.046 0.000 0.327 110 F C 0.284 176.055 175.800 -0.049 0.000 1.103 110 F CA -0.867 57.110 58.000 -0.037 0.000 0.949 110 F CB 1.745 40.611 39.000 -0.224 0.000 1.142 110 F HN 0.279 nan 8.300 nan 0.000 0.457 111 I N 2.241 122.909 120.570 0.164 0.000 2.336 111 I HA 0.248 4.383 4.170 -0.058 0.000 0.292 111 I C -0.896 175.238 176.117 0.027 0.000 0.991 111 I CA -0.419 60.917 61.300 0.060 0.000 1.227 111 I CB 1.330 39.375 38.000 0.074 0.000 1.366 111 I HN 0.472 nan 8.210 nan 0.000 0.466 112 D N 4.750 125.091 120.400 -0.098 0.000 2.425 112 D HA 0.333 4.939 4.640 -0.058 0.000 0.240 112 D C 0.727 177.120 176.300 0.155 0.000 1.080 112 D CA -0.506 53.504 54.000 0.016 0.000 0.836 112 D CB 1.849 42.629 40.800 -0.033 0.000 1.125 112 D HN 0.630 nan 8.370 nan 0.000 0.525 113 G N 2.595 111.564 108.800 0.282 0.000 3.233 113 G HA2 -0.099 3.826 3.960 -0.058 0.000 0.227 113 G HA3 -0.099 3.826 3.960 -0.058 0.000 0.227 113 G C 0.903 175.733 174.900 -0.116 0.000 1.175 113 G CA -0.289 44.862 45.100 0.086 0.000 0.781 113 G HN 0.511 nan 8.290 nan 0.000 0.542 114 F N 1.519 121.431 119.950 -0.063 0.000 2.102 114 F HA 0.047 4.543 4.527 -0.050 0.000 0.298 114 F C 1.106 176.771 175.800 -0.225 0.000 1.105 114 F CA 0.490 58.359 58.000 -0.219 0.000 1.239 114 F CB 0.031 39.105 39.000 0.124 0.000 0.991 114 F HN 0.149 nan 8.300 nan 0.000 0.474 115 N N 1.720 120.327 118.700 -0.156 0.000 2.405 115 N HA -0.024 4.682 4.740 -0.058 0.000 0.260 115 N C 0.577 175.934 175.510 -0.255 0.000 1.152 115 N CA 0.301 53.218 53.050 -0.222 0.000 0.948 115 N CB 0.613 39.104 38.487 0.006 0.000 1.111 115 N HN 0.393 nan 8.380 nan 0.000 0.485 116 E N 2.227 122.237 120.200 -0.316 0.000 2.338 116 E HA -0.126 4.189 4.350 -0.058 0.000 0.197 116 E C 0.606 177.142 176.600 -0.108 0.000 1.007 116 E CA 0.865 57.131 56.400 -0.225 0.000 0.849 116 E CB 0.266 29.857 29.700 -0.182 0.000 0.774 116 E HN 0.715 nan 8.360 nan 0.000 0.506 117 E N 0.490 120.638 120.200 -0.087 0.000 2.285 117 E HA -0.068 4.248 4.350 -0.058 0.000 0.194 117 E C 0.955 177.532 176.600 -0.037 0.000 0.997 117 E CA 0.658 57.034 56.400 -0.041 0.000 0.845 117 E CB 0.206 29.889 29.700 -0.028 0.000 0.782 117 E HN 0.069 nan 8.360 nan 0.000 0.491 118 K N 0.015 120.381 120.400 -0.057 0.000 2.478 118 K HA 0.235 4.520 4.320 -0.058 0.000 0.205 118 K C -0.440 176.113 176.600 -0.078 0.000 1.033 118 K CA -0.111 56.143 56.287 -0.055 0.000 1.091 118 K CB 1.414 33.886 32.500 -0.046 0.000 0.844 118 K HN -0.140 nan 8.250 nan 0.000 0.507 119 S N 0.871 116.514 115.700 -0.093 0.000 2.667 119 S HA 0.347 4.783 4.470 -0.058 0.000 0.292 119 S C -0.791 173.752 174.600 -0.096 0.000 1.126 119 S CA -1.106 57.019 58.200 -0.125 0.000 0.881 119 S CB 1.432 64.524 63.200 -0.179 0.000 1.132 119 S HN 0.335 nan 8.310 nan 0.000 0.492 120 N N 0.463 119.081 118.700 -0.135 0.000 2.604 120 N HA 0.264 4.969 4.740 -0.058 0.000 0.297 120 N C 1.152 176.615 175.510 -0.078 0.000 1.266 120 N CA -1.083 51.932 53.050 -0.058 0.000 0.961 120 N CB -0.146 38.298 38.487 -0.073 0.000 1.166 120 N HN 0.909 nan 8.380 nan 0.000 0.601 121 W N -0.830 120.534 121.300 0.106 0.000 2.468 121 W HA 0.010 4.637 4.660 -0.055 0.000 0.262 121 W C 0.978 177.632 176.519 0.226 0.000 1.241 121 W CA 0.227 57.759 57.345 0.312 0.000 1.232 121 W CB -0.906 28.746 29.460 0.320 0.000 1.124 121 W HN 0.340 nan 8.180 nan 0.000 0.597 122 M N 1.662 120.678 119.600 -0.973 0.000 2.358 122 M HA -0.167 4.278 4.480 -0.058 0.000 0.264 122 M C 2.472 178.665 176.300 -0.179 0.000 1.064 122 M CA 2.181 56.936 55.300 -0.908 0.000 1.093 122 M CB -0.523 31.255 32.600 -1.369 0.000 1.401 122 M HN 0.036 nan 8.290 nan 0.000 0.440 123 R N -0.235 120.161 120.500 -0.174 0.000 2.200 123 R HA -0.179 4.126 4.340 -0.058 0.000 0.234 123 R C 1.006 177.368 176.300 0.104 0.000 1.127 123 R CA 1.593 57.689 56.100 -0.007 0.000 0.989 123 R CB -0.771 29.332 30.300 -0.328 0.000 0.869 123 R HN 0.332 nan 8.270 nan 0.000 0.459 124 Y N 0.995 121.439 120.300 0.240 0.000 2.511 124 Y HA 0.191 4.707 4.550 -0.058 0.000 0.279 124 Y C 0.651 176.707 175.900 0.260 0.000 1.157 124 Y CA -0.445 57.806 58.100 0.252 0.000 1.300 124 Y CB 0.424 39.027 38.460 0.239 0.000 1.052 124 Y HN -0.174 nan 8.280 nan 0.000 0.529 125 V N 2.637 122.795 119.914 0.406 0.000 2.479 125 V HA -0.021 4.064 4.120 -0.058 0.000 0.281 125 V C 0.211 176.426 176.094 0.201 0.000 1.031 125 V CA -0.701 61.778 62.300 0.298 0.000 1.038 125 V CB -0.090 31.914 31.823 0.301 0.000 0.981 125 V HN 0.267 nan 8.190 nan 0.000 0.478 126 N N 6.754 125.532 118.700 0.129 0.000 2.503 126 N HA 0.340 5.046 4.740 -0.058 0.000 0.267 126 N C -2.393 173.117 175.510 -0.000 0.000 1.214 126 N CA -1.168 51.921 53.050 0.065 0.000 0.959 126 N CB 1.043 39.552 38.487 0.036 0.000 1.142 126 N HN 0.397 nan 8.380 nan 0.000 0.455 127 P HA 0.164 nan 4.420 nan 0.000 0.278 127 P C -0.965 176.318 177.300 -0.027 0.000 1.238 127 P CA -0.425 62.700 63.100 0.043 0.000 0.794 127 P CB 0.654 32.448 31.700 0.156 0.000 0.955 128 A N 2.683 125.533 122.820 0.051 0.000 2.425 128 A HA 0.131 4.416 4.320 -0.058 0.000 0.249 128 A C 0.942 178.470 177.584 -0.094 0.000 1.084 128 A CA -0.059 51.928 52.037 -0.083 0.000 0.781 128 A CB -0.382 18.608 19.000 -0.017 0.000 1.019 128 A HN 0.614 nan 8.150 nan 0.000 0.490 129 H N 0.682 119.711 119.070 -0.068 0.000 2.544 129 H HA 0.142 4.662 4.556 -0.060 0.000 0.269 129 H C 0.637 175.838 175.328 -0.211 0.000 0.970 129 H CA 1.064 57.036 56.048 -0.126 0.000 1.219 129 H CB 0.075 29.793 29.762 -0.073 0.000 1.421 129 H HN 0.752 nan 8.280 nan 0.000 0.555 130 S N -1.613 114.027 115.700 -0.100 0.000 2.565 130 S HA 0.293 4.728 4.470 -0.058 0.000 0.269 130 S C -2.437 172.074 174.600 -0.148 0.000 1.153 130 S CA -1.271 56.843 58.200 -0.143 0.000 0.835 130 S CB 2.593 65.751 63.200 -0.070 0.000 1.122 130 S HN -0.281 nan 8.310 nan 0.000 0.462 131 P HA -0.076 nan 4.420 nan 0.000 0.216 131 P C 2.040 179.311 177.300 -0.047 0.000 1.150 131 P CA 2.500 65.546 63.100 -0.089 0.000 0.843 131 P CB -0.188 31.470 31.700 -0.071 0.000 0.787 132 R N 0.602 121.075 120.500 -0.044 0.000 2.115 132 R HA -0.125 4.180 4.340 -0.058 0.000 0.230 132 R C 2.037 178.324 176.300 -0.021 0.000 1.111 132 R CA 1.762 57.847 56.100 -0.025 0.000 0.976 132 R CB -1.887 28.400 30.300 -0.021 0.000 0.870 132 R HN 0.371 nan 8.270 nan 0.000 0.445 133 E N 0.181 120.362 120.200 -0.032 0.000 2.299 133 E HA -0.058 4.258 4.350 -0.058 0.000 0.193 133 E C 0.683 177.265 176.600 -0.029 0.000 0.998 133 E CA -0.133 56.247 56.400 -0.034 0.000 0.851 133 E CB 0.155 29.822 29.700 -0.055 0.000 0.795 133 E HN 0.685 nan 8.360 nan 0.000 0.492 134 Q N 1.693 121.480 119.800 -0.022 0.000 2.300 134 Q HA -0.044 4.261 4.340 -0.058 0.000 0.280 134 Q C 0.067 176.080 176.000 0.020 0.000 1.033 134 Q CA 0.325 56.133 55.803 0.009 0.000 0.903 134 Q CB 0.420 29.183 28.738 0.042 0.000 1.195 134 Q HN 0.144 nan 8.270 nan 0.000 0.386 135 N N 3.884 122.598 118.700 0.022 0.000 2.143 135 N HA 0.192 4.898 4.740 -0.058 0.000 0.222 135 N C -0.863 174.692 175.510 0.075 0.000 1.264 135 N CA -0.071 53.004 53.050 0.040 0.000 0.897 135 N CB 0.537 39.038 38.487 0.023 0.000 1.092 135 N HN 0.352 nan 8.380 nan 0.000 0.516 136 L N 0.450 121.704 121.223 0.053 0.000 2.401 136 L HA 0.861 5.167 4.340 -0.058 0.000 0.266 136 L C -0.846 176.045 176.870 0.035 0.000 0.991 136 L CA -1.321 53.559 54.840 0.068 0.000 0.818 136 L CB 2.233 44.271 42.059 -0.035 0.000 1.321 136 L HN 0.059 nan 8.230 nan 0.000 0.413 137 A N 1.963 124.831 122.820 0.080 0.000 2.304 137 A HA 0.868 5.154 4.320 -0.058 0.000 0.323 137 A C -0.313 177.288 177.584 0.027 0.000 1.195 137 A CA -0.464 51.584 52.037 0.018 0.000 0.826 137 A CB 1.378 20.329 19.000 -0.083 0.000 1.184 137 A HN 0.736 nan 8.150 nan 0.000 0.496 138 A N 1.245 124.103 122.820 0.063 0.000 2.290 138 A HA 0.601 4.886 4.320 -0.058 0.000 0.310 138 A C -0.256 177.606 177.584 0.464 0.000 1.202 138 A CA -0.281 51.949 52.037 0.321 0.000 0.837 138 A CB 0.003 19.207 19.000 0.340 0.000 1.139 138 A HN 0.984 nan 8.150 nan 0.000 0.509 139 C N 0.991 120.568 119.300 0.462 0.000 2.712 139 C HA 0.580 5.005 4.460 -0.058 0.000 0.308 139 C C -0.051 175.096 174.990 0.262 0.000 1.201 139 C CA -0.578 58.655 59.018 0.358 0.000 1.554 139 C CB 1.706 29.607 27.740 0.268 0.000 2.117 139 C HN 0.933 nan 8.230 nan 0.000 0.480 140 Q N 1.984 121.796 119.800 0.020 0.000 2.331 140 Q HA 0.377 4.683 4.340 -0.058 0.000 0.257 140 Q C -0.921 175.129 176.000 0.083 0.000 0.957 140 Q CA 0.216 55.993 55.803 -0.043 0.000 0.923 140 Q CB 0.397 28.977 28.738 -0.263 0.000 1.212 140 Q HN 0.787 nan 8.270 nan 0.000 0.443 141 N N 2.901 121.725 118.700 0.206 0.000 2.399 141 N HA 0.512 5.217 4.740 -0.058 0.000 0.280 141 N C -0.053 175.558 175.510 0.168 0.000 1.008 141 N CA 0.151 53.326 53.050 0.208 0.000 0.894 141 N CB 1.902 40.562 38.487 0.288 0.000 1.273 141 N HN 0.901 nan 8.380 nan 0.000 0.486 142 G N 1.809 110.657 108.800 0.080 0.000 2.591 142 G HA2 -0.357 3.569 3.960 -0.058 0.000 0.298 142 G HA3 -0.357 3.569 3.960 -0.058 0.000 0.298 142 G C 0.502 175.410 174.900 0.015 0.000 1.195 142 G CA 0.389 45.517 45.100 0.047 0.000 0.989 142 G HN 0.532 nan 8.290 nan 0.000 0.551 143 M N 1.598 121.205 119.600 0.012 0.000 2.383 143 M HA 0.261 4.707 4.480 -0.058 0.000 0.247 143 M C 0.224 176.507 176.300 -0.029 0.000 1.117 143 M CA 0.019 55.314 55.300 -0.009 0.000 0.995 143 M CB 0.123 32.724 32.600 0.002 0.000 1.480 143 M HN 0.323 nan 8.290 nan 0.000 0.485 144 N N 0.425 119.096 118.700 -0.049 0.000 2.402 144 N HA 0.495 5.200 4.740 -0.058 0.000 0.294 144 N C -0.994 174.366 175.510 -0.251 0.000 1.203 144 N CA -0.470 52.456 53.050 -0.205 0.000 0.838 144 N CB 2.037 40.314 38.487 -0.351 0.000 1.306 144 N HN -0.075 nan 8.380 nan 0.000 0.510 145 I N 1.892 122.209 120.570 -0.422 0.000 2.359 145 I HA 0.346 4.481 4.170 -0.058 0.000 0.294 145 I C -0.570 175.147 176.117 -0.668 0.000 0.987 145 I CA -0.316 60.769 61.300 -0.358 0.000 1.225 145 I CB 0.018 37.786 38.000 -0.386 0.000 1.366 145 I HN 0.391 nan 8.210 nan 0.000 0.466 146 Y N 5.124 125.343 120.300 -0.135 0.000 2.570 146 Y HA 0.575 5.091 4.550 -0.056 0.000 0.345 146 Y C -0.414 175.461 175.900 -0.041 0.000 1.014 146 Y CA -0.876 57.068 58.100 -0.259 0.000 1.063 146 Y CB 1.938 40.203 38.460 -0.325 0.000 1.272 146 Y HN 0.218 nan 8.280 nan 0.000 0.477 147 F N 1.123 121.027 119.950 -0.077 0.000 2.458 147 F HA 0.475 4.966 4.527 -0.060 0.000 0.336 147 F C -0.950 174.825 175.800 -0.042 0.000 1.114 147 F CA -1.931 56.070 58.000 0.001 0.000 0.987 147 F CB 0.725 39.761 39.000 0.061 0.000 1.130 147 F HN 0.326 nan 8.300 nan 0.000 0.458 148 Y N 0.066 120.541 120.300 0.292 0.000 2.393 148 Y HA 0.397 4.912 4.550 -0.059 0.000 0.341 148 Y C 0.539 176.601 175.900 0.271 0.000 0.988 148 Y CA -1.208 57.054 58.100 0.270 0.000 1.078 148 Y CB 1.839 40.434 38.460 0.225 0.000 1.203 148 Y HN 0.593 nan 8.280 nan 0.000 0.453 149 T N 0.770 115.574 114.554 0.417 0.000 2.870 149 T HA 0.246 4.562 4.350 -0.058 0.000 0.300 149 T C 0.799 175.650 174.700 0.251 0.000 0.989 149 T CA -0.456 61.819 62.100 0.292 0.000 1.139 149 T CB 0.314 69.316 68.868 0.224 0.000 0.920 149 T HN 0.709 nan 8.240 nan 0.000 0.537 150 I N -0.675 120.001 120.570 0.176 0.000 3.956 150 I HA 0.407 4.542 4.170 -0.058 0.000 0.333 150 I C 0.380 176.512 176.117 0.025 0.000 1.302 150 I CA -0.725 60.632 61.300 0.095 0.000 1.122 150 I CB -0.201 37.867 38.000 0.113 0.000 1.013 150 I HN 0.716 nan 8.210 nan 0.000 0.405 151 K N 0.281 120.707 120.400 0.043 0.000 2.578 151 K HA 0.633 4.919 4.320 -0.058 0.000 0.287 151 K C -3.298 173.300 176.600 -0.005 0.000 1.010 151 K CA -1.762 54.536 56.287 0.018 0.000 0.889 151 K CB 1.080 33.588 32.500 0.014 0.000 1.514 151 K HN -0.334 nan 8.250 nan 0.000 0.424 152 P HA 0.187 nan 4.420 nan 0.000 0.271 152 P C -0.789 176.400 177.300 -0.184 0.000 1.218 152 P CA -0.177 62.810 63.100 -0.187 0.000 0.780 152 P CB 0.368 31.996 31.700 -0.120 0.000 0.901 153 I N 3.714 124.105 120.570 -0.299 0.000 2.405 153 I HA 0.282 4.417 4.170 -0.058 0.000 0.280 153 I C -2.319 173.675 176.117 -0.205 0.000 1.027 153 I CA -2.780 58.421 61.300 -0.166 0.000 1.161 153 I CB 1.656 39.602 38.000 -0.089 0.000 1.300 153 I HN 0.082 nan 8.210 nan 0.000 0.463 154 P HA 0.017 nan 4.420 nan 0.000 0.269 154 P C -0.077 177.247 177.300 0.040 0.000 1.217 154 P CA -0.198 62.946 63.100 0.073 0.000 0.783 154 P CB 0.590 32.355 31.700 0.109 0.000 0.898 155 A N 2.303 125.173 122.820 0.083 0.000 2.565 155 A HA -0.012 4.273 4.320 -0.058 0.000 0.237 155 A C 0.565 178.163 177.584 0.024 0.000 1.053 155 A CA 0.551 52.615 52.037 0.045 0.000 0.755 155 A CB -1.489 17.544 19.000 0.055 0.000 0.980 155 A HN 0.808 nan 8.150 nan 0.000 0.506 156 N N -0.677 118.026 118.700 0.005 0.000 2.776 156 N HA -0.134 4.572 4.740 -0.058 0.000 0.249 156 N C -0.791 174.721 175.510 0.003 0.000 1.111 156 N CA 0.940 53.992 53.050 0.003 0.000 0.711 156 N CB -0.783 37.711 38.487 0.012 0.000 1.065 156 N HN 0.724 nan 8.380 nan 0.000 0.556 157 Q N 0.649 120.446 119.800 -0.005 0.000 2.342 157 Q HA 0.332 4.637 4.340 -0.058 0.000 0.267 157 Q C -0.084 175.908 176.000 -0.014 0.000 1.038 157 Q CA -0.462 55.338 55.803 -0.005 0.000 0.832 157 Q CB 1.599 30.335 28.738 -0.004 0.000 1.323 157 Q HN 0.303 nan 8.270 nan 0.000 0.448 158 E N 1.431 121.626 120.200 -0.009 0.000 2.373 158 E HA 0.158 4.473 4.350 -0.058 0.000 0.267 158 E C -0.787 175.806 176.600 -0.012 0.000 1.032 158 E CA -0.521 55.874 56.400 -0.008 0.000 0.889 158 E CB 0.615 30.312 29.700 -0.004 0.000 0.984 158 E HN 0.248 nan 8.360 nan 0.000 0.425 159 L N 5.115 126.336 121.223 -0.005 0.000 2.319 159 L HA 0.271 4.576 4.340 -0.058 0.000 0.280 159 L C -0.529 176.338 176.870 -0.006 0.000 1.099 159 L CA 0.469 55.308 54.840 -0.001 0.000 0.828 159 L CB 0.613 42.681 42.059 0.014 0.000 1.150 159 L HN 0.476 nan 8.230 nan 0.000 0.442 160 L N 4.507 125.712 121.223 -0.030 0.000 2.439 160 L HA 0.568 4.873 4.340 -0.058 0.000 0.270 160 L C -0.660 176.170 176.870 -0.067 0.000 0.972 160 L CA -0.567 54.241 54.840 -0.053 0.000 0.836 160 L CB 2.155 44.174 42.059 -0.067 0.000 1.255 160 L HN 0.275 nan 8.230 nan 0.000 0.404 161 V N 3.873 123.714 119.914 -0.120 0.000 2.630 161 V HA 0.587 4.673 4.120 -0.058 0.000 0.305 161 V C -1.326 174.738 176.094 -0.049 0.000 1.046 161 V CA -0.173 61.995 62.300 -0.221 0.000 0.934 161 V CB 2.359 33.802 31.823 -0.634 0.000 1.003 161 V HN 0.758 nan 8.190 nan 0.000 0.451 162 W N 4.901 126.034 121.300 -0.277 0.000 3.083 162 W HA 0.467 5.087 4.660 -0.067 0.000 0.333 162 W C -1.494 174.867 176.519 -0.262 0.000 1.217 162 W CA -0.913 56.254 57.345 -0.296 0.000 1.170 162 W CB 1.744 31.154 29.460 -0.083 0.000 1.437 162 W HN 0.569 nan 8.180 nan 0.000 0.557 163 Y N 2.268 122.254 120.300 -0.524 0.000 2.702 163 Y HA 0.035 4.546 4.550 -0.065 0.000 0.336 163 Y C 1.468 177.440 175.900 0.118 0.000 1.235 163 Y CA 0.193 58.127 58.100 -0.277 0.000 1.492 163 Y CB -0.124 37.987 38.460 -0.583 0.000 1.308 163 Y HN 0.333 nan 8.280 nan 0.000 0.589 164 C N 2.705 122.191 119.300 0.309 0.000 2.705 164 C HA 0.229 4.655 4.460 -0.058 0.000 0.348 164 C C 2.124 177.249 174.990 0.224 0.000 1.386 164 C CA -0.868 58.329 59.018 0.297 0.000 2.361 164 C CB 0.223 28.119 27.740 0.260 0.000 2.486 164 C HN 1.105 nan 8.230 nan 0.000 0.728 165 R N 0.609 121.163 120.500 0.090 0.000 2.083 165 R HA -0.143 4.162 4.340 -0.058 0.000 0.237 165 R C 1.608 177.751 176.300 -0.262 0.000 1.137 165 R CA 2.579 58.461 56.100 -0.363 0.000 0.951 165 R CB -0.488 29.586 30.300 -0.377 0.000 0.851 165 R HN 0.863 nan 8.270 nan 0.000 0.434 166 D N -0.234 120.141 120.400 -0.042 0.000 2.144 166 D HA -0.166 4.439 4.640 -0.058 0.000 0.200 166 D C 1.627 177.933 176.300 0.009 0.000 0.978 166 D CA 1.070 55.046 54.000 -0.039 0.000 0.833 166 D CB -0.287 40.511 40.800 -0.004 0.000 0.961 166 D HN 0.303 nan 8.370 nan 0.000 0.470 167 F N 1.352 121.258 119.950 -0.074 0.000 2.113 167 F HA -0.164 4.331 4.527 -0.054 0.000 0.297 167 F C 2.324 177.999 175.800 -0.208 0.000 1.103 167 F CA 0.864 58.809 58.000 -0.092 0.000 1.248 167 F CB 0.223 39.282 39.000 0.099 0.000 0.999 167 F HN -0.063 nan 8.300 nan 0.000 0.475 168 A N 0.323 123.184 122.820 0.069 0.000 1.917 168 A HA -0.266 4.019 4.320 -0.058 0.000 0.219 168 A C 1.948 179.515 177.584 -0.028 0.000 1.182 168 A CA 2.085 54.118 52.037 -0.007 0.000 0.633 168 A CB -0.881 18.320 19.000 0.335 0.000 0.819 168 A HN 0.561 nan 8.150 nan 0.000 0.448 169 E N -0.725 119.428 120.200 -0.079 0.000 2.106 169 E HA -0.156 4.160 4.350 -0.058 0.000 0.192 169 E C 2.299 178.704 176.600 -0.326 0.000 0.984 169 E CA 0.794 57.114 56.400 -0.133 0.000 0.806 169 E CB -0.156 29.471 29.700 -0.121 0.000 0.750 169 E HN 0.554 nan 8.360 nan 0.000 0.458 170 R N 0.374 120.690 120.500 -0.308 0.000 2.127 170 R HA -0.089 4.217 4.340 -0.058 0.000 0.238 170 R C 2.093 178.174 176.300 -0.365 0.000 1.134 170 R CA 0.876 56.705 56.100 -0.452 0.000 0.975 170 R CB -0.172 29.690 30.300 -0.730 0.000 0.865 170 R HN 0.204 nan 8.270 nan 0.000 0.447 171 L N -0.096 120.931 121.223 -0.327 0.000 2.591 171 L HA 0.083 4.388 4.340 -0.058 0.000 0.228 171 L C -0.088 176.682 176.870 -0.167 0.000 1.133 171 L CA -0.050 54.564 54.840 -0.377 0.000 0.880 171 L CB -0.323 41.166 42.059 -0.950 0.000 1.033 171 L HN 0.336 nan 8.230 nan 0.000 0.450 172 H N -1.453 117.611 119.070 -0.010 0.000 2.713 172 H HA -0.210 4.310 4.556 -0.060 0.000 0.311 172 H C -0.593 174.934 175.328 0.332 0.000 1.175 172 H CA 0.582 56.713 56.048 0.137 0.000 1.143 172 H CB -1.807 28.023 29.762 0.113 0.000 1.434 172 H HN 0.191 nan 8.280 nan 0.000 0.418 173 Y N 0.838 121.217 120.300 0.133 0.000 2.453 173 Y HA 0.334 4.844 4.550 -0.066 0.000 0.326 173 Y C -1.507 174.606 175.900 0.355 0.000 1.186 173 Y CA -2.916 55.316 58.100 0.220 0.000 1.200 173 Y CB 0.728 39.278 38.460 0.150 0.000 1.247 173 Y HN 0.025 nan 8.280 nan 0.000 0.482 174 P HA 0.220 nan 4.420 nan 0.000 0.274 174 P C -1.656 175.944 177.300 0.500 0.000 1.256 174 P CA 0.070 63.319 63.100 0.248 0.000 0.795 174 P CB 1.067 32.791 31.700 0.038 0.000 1.038 175 Y N -4.143 116.288 120.300 0.219 0.000 2.592 175 Y HA 0.590 5.104 4.550 -0.060 0.000 0.334 175 Y C -3.065 172.880 175.900 0.074 0.000 1.136 175 Y CA -3.335 54.912 58.100 0.245 0.000 1.042 175 Y CB -0.282 38.403 38.460 0.375 0.000 1.325 175 Y HN 0.125 nan 8.280 nan 0.000 0.457 176 P HA 0.244 nan 4.420 nan 0.000 0.264 176 P C 0.830 178.234 177.300 0.174 0.000 1.193 176 P CA 2.143 65.291 63.100 0.081 0.000 0.763 176 P CB 0.751 32.505 31.700 0.091 0.000 0.810 177 G N 1.650 110.481 108.800 0.052 0.000 2.195 177 G HA2 -0.271 3.654 3.960 -0.058 0.000 0.246 177 G HA3 -0.271 3.654 3.960 -0.058 0.000 0.246 177 G C 0.246 175.174 174.900 0.047 0.000 0.984 177 G CA -0.009 45.147 45.100 0.094 0.000 0.633 177 G HN 0.660 nan 8.290 nan 0.000 0.525 178 E N 0.940 120.998 120.200 -0.238 0.000 2.465 178 E HA 0.311 4.626 4.350 -0.058 0.000 0.260 178 E C 0.856 177.361 176.600 -0.157 0.000 0.980 178 E CA -0.392 55.732 56.400 -0.460 0.000 0.927 178 E CB 0.098 29.221 29.700 -0.962 0.000 0.934 178 E HN 0.397 nan 8.360 nan 0.000 0.459 179 L N 4.455 125.650 121.223 -0.047 0.000 2.426 179 L HA 0.121 4.426 4.340 -0.058 0.000 0.271 179 L C 1.079 177.929 176.870 -0.034 0.000 1.169 179 L CA -0.342 54.490 54.840 -0.015 0.000 0.836 179 L CB 0.662 42.739 42.059 0.029 0.000 1.112 179 L HN 0.727 nan 8.230 nan 0.000 0.465 180 T N -0.767 113.771 114.554 -0.028 0.000 2.770 180 T HA 0.255 4.570 4.350 -0.058 0.000 0.281 180 T C 1.199 175.895 174.700 -0.007 0.000 0.981 180 T CA -0.684 61.401 62.100 -0.025 0.000 0.955 180 T CB 0.901 69.754 68.868 -0.026 0.000 1.060 180 T HN 0.548 nan 8.240 nan 0.000 0.531 181 M N -0.168 119.429 119.600 -0.005 0.000 2.159 181 M HA -0.057 4.389 4.480 -0.058 0.000 0.263 181 M C 2.337 178.639 176.300 0.003 0.000 1.063 181 M CA 1.740 57.042 55.300 0.003 0.000 1.110 181 M CB -0.694 31.908 32.600 0.002 0.000 1.374 181 M HN 0.584 nan 8.290 nan 0.000 0.411 182 M N 0.513 120.112 119.600 -0.001 0.000 2.086 182 M HA -0.187 4.258 4.480 -0.058 0.000 0.261 182 M C 1.604 177.906 176.300 0.003 0.000 1.067 182 M CA 2.047 57.346 55.300 -0.000 0.000 1.116 182 M CB -0.801 31.796 32.600 -0.004 0.000 1.348 182 M HN 0.284 nan 8.290 nan 0.000 0.407 183 N N 0.000 118.702 118.700 0.003 0.000 2.120 183 N HA -0.122 4.583 4.740 -0.058 0.000 0.188 183 N C 1.576 177.094 175.510 0.014 0.000 1.024 183 N CA 1.166 54.221 53.050 0.009 0.000 0.852 183 N CB -0.352 38.141 38.487 0.009 0.000 1.003 183 N HN 0.275 nan 8.380 nan 0.000 0.424 184 L N 0.265 121.498 121.223 0.016 0.000 2.217 184 L HA -0.060 4.246 4.340 -0.058 0.000 0.211 184 L C 2.094 178.975 176.870 0.018 0.000 1.107 184 L CA 1.030 55.883 54.840 0.021 0.000 0.783 184 L CB -0.560 41.514 42.059 0.025 0.000 0.919 184 L HN 0.443 nan 8.230 nan 0.000 0.442 185 T N -4.437 110.125 114.554 0.014 0.000 3.060 185 T HA 0.405 4.720 4.350 -0.058 0.000 0.249 185 T C 0.582 175.288 174.700 0.010 0.000 1.079 185 T CA 0.656 62.763 62.100 0.012 0.000 1.013 185 T CB 0.367 69.241 68.868 0.010 0.000 0.975 185 T HN 0.356 nan 8.240 nan 0.000 0.518 186 Q N 0.000 119.806 119.800 0.010 0.000 2.315 186 Q HA 0.000 4.305 4.340 -0.058 0.000 0.214 186 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 186 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481