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 1xo5_1_A DATA FIRST_RESID 12 DATA SEQUENCE LLAEYQDLTF LTKQEILLAH RRFCELLPQE QRSVESSLRA QVPFEQILSL DATA SEQUENCE PELKANPFKE RICRVFSTSP AKDSLSFEDF LDLLSVFSDT ATPDIKSHYA DATA SEQUENCE FRIFDFDDDG TLNREDLSRL VNCLTXXXXX XRLSASEMKQ LIDNILEESD DATA SEQUENCE IDRDGTINLS EFQHVISRSP DFASSFKIVL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.835 176.870 -0.059 0.000 1.165 12 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 12 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 13 L N 0.748 121.928 121.223 -0.072 0.000 3.713 13 L HA -0.280 4.200 4.340 0.232 0.000 0.499 13 L C 1.419 178.205 176.870 -0.140 0.000 1.281 13 L CA 0.293 55.106 54.840 -0.045 0.000 0.796 13 L CB -1.318 40.817 42.059 0.127 0.000 1.535 13 L HN 0.470 nan 8.230 nan 0.000 0.851 14 A N -0.049 122.577 122.820 -0.323 0.000 1.917 14 A HA -0.235 4.224 4.320 0.232 0.000 0.219 14 A C 1.947 179.423 177.584 -0.181 0.000 1.182 14 A CA 2.130 53.982 52.037 -0.309 0.000 0.633 14 A CB -0.156 18.456 19.000 -0.646 0.000 0.819 14 A HN 0.680 nan 8.150 nan 0.000 0.448 15 E N -1.114 118.902 120.200 -0.307 0.000 2.209 15 E HA -0.171 4.318 4.350 0.232 0.000 0.196 15 E C 0.955 177.348 176.600 -0.346 0.000 0.993 15 E CA 1.385 57.581 56.400 -0.340 0.000 0.819 15 E CB -0.389 28.928 29.700 -0.639 0.000 0.745 15 E HN 0.882 nan 8.360 nan 0.000 0.477 16 Y N 0.181 120.484 120.300 0.005 0.000 2.524 16 Y HA 0.167 4.857 4.550 0.232 0.000 0.266 16 Y C 0.457 176.345 175.900 -0.020 0.000 1.180 16 Y CA -0.789 57.308 58.100 -0.005 0.000 1.244 16 Y CB 0.465 38.918 38.460 -0.011 0.000 1.125 16 Y HN -0.138 nan 8.280 nan 0.000 0.524 17 Q N 0.974 120.807 119.800 0.055 0.000 2.230 17 Q HA 0.124 4.603 4.340 0.232 0.000 0.248 17 Q C -0.773 175.214 176.000 -0.022 0.000 0.915 17 Q CA -0.142 55.664 55.803 0.005 0.000 0.900 17 Q CB 1.206 29.924 28.738 -0.034 0.000 1.229 17 Q HN 0.253 nan 8.270 nan 0.000 0.439 18 D N 2.705 123.075 120.400 -0.049 0.000 2.411 18 D HA 0.218 4.998 4.640 0.232 0.000 0.225 18 D C -0.061 176.142 176.300 -0.161 0.000 1.156 18 D CA -0.095 53.857 54.000 -0.080 0.000 0.874 18 D CB 0.690 41.453 40.800 -0.061 0.000 1.034 18 D HN 0.266 nan 8.370 nan 0.000 0.502 19 L N 1.937 123.034 121.223 -0.211 0.000 2.360 19 L HA 0.128 4.607 4.340 0.232 0.000 0.276 19 L C 1.553 178.178 176.870 -0.408 0.000 1.121 19 L CA -0.017 54.570 54.840 -0.422 0.000 0.845 19 L CB 0.508 42.341 42.059 -0.377 0.000 1.143 19 L HN 0.327 nan 8.230 nan 0.000 0.452 20 T N -1.909 112.323 114.554 -0.536 0.000 3.258 20 T HA 0.254 4.743 4.350 0.232 0.000 0.259 20 T C 0.915 175.520 174.700 -0.157 0.000 0.963 20 T CA -0.327 61.608 62.100 -0.275 0.000 0.919 20 T CB -0.454 68.313 68.868 -0.169 0.000 1.110 20 T HN 0.390 nan 8.240 nan 0.000 0.550 21 F N 0.704 120.637 119.950 -0.028 0.000 2.335 21 F HA 0.377 5.040 4.527 0.227 0.000 0.296 21 F C 1.138 176.920 175.800 -0.031 0.000 1.091 21 F CA -0.500 57.486 58.000 -0.024 0.000 1.399 21 F CB 0.133 39.119 39.000 -0.023 0.000 1.067 21 F HN 0.170 nan 8.300 nan 0.000 0.520 22 L N 1.166 122.456 121.223 0.111 0.000 2.371 22 L HA 0.209 4.689 4.340 0.232 0.000 0.272 22 L C 0.831 177.719 176.870 0.030 0.000 1.124 22 L CA -0.721 54.145 54.840 0.044 0.000 0.816 22 L CB 0.969 43.019 42.059 -0.016 0.000 1.129 22 L HN 0.071 nan 8.230 nan 0.000 0.448 23 T N -1.229 113.343 114.554 0.029 0.000 2.766 23 T HA 0.122 4.611 4.350 0.232 0.000 0.295 23 T C 1.041 175.752 174.700 0.018 0.000 1.024 23 T CA -0.721 61.393 62.100 0.024 0.000 1.018 23 T CB 1.158 70.041 68.868 0.025 0.000 1.002 23 T HN 0.399 nan 8.240 nan 0.000 0.532 24 K N 0.214 120.624 120.400 0.017 0.000 2.063 24 K HA -0.123 4.336 4.320 0.232 0.000 0.208 24 K C 2.456 179.073 176.600 0.029 0.000 1.048 24 K CA 1.708 58.006 56.287 0.019 0.000 0.928 24 K CB -0.687 31.821 32.500 0.014 0.000 0.713 24 K HN 0.850 nan 8.250 nan 0.000 0.442 25 Q N 0.661 120.478 119.800 0.029 0.000 2.084 25 Q HA -0.162 4.318 4.340 0.232 0.000 0.202 25 Q C 1.696 177.723 176.000 0.046 0.000 0.978 25 Q CA 1.670 57.495 55.803 0.035 0.000 0.844 25 Q CB 0.026 28.782 28.738 0.030 0.000 0.898 25 Q HN 0.381 nan 8.270 nan 0.000 0.426 26 E N 0.040 120.262 120.200 0.037 0.000 2.077 26 E HA -0.191 4.298 4.350 0.232 0.000 0.193 26 E C 1.993 178.624 176.600 0.051 0.000 0.989 26 E CA 1.101 57.520 56.400 0.033 0.000 0.800 26 E CB -0.010 29.696 29.700 0.011 0.000 0.746 26 E HN 0.421 nan 8.360 nan 0.000 0.452 27 I N 1.017 121.619 120.570 0.054 0.000 2.163 27 I HA -0.269 4.040 4.170 0.232 0.000 0.243 27 I C 2.394 178.630 176.117 0.197 0.000 1.085 27 I CA 1.404 62.768 61.300 0.106 0.000 1.347 27 I CB -1.053 36.990 38.000 0.072 0.000 1.044 27 I HN 0.190 nan 8.210 nan 0.000 0.408 28 L N -0.217 121.082 121.223 0.126 0.000 2.093 28 L HA -0.167 4.313 4.340 0.232 0.000 0.208 28 L C 2.628 179.593 176.870 0.157 0.000 1.085 28 L CA 0.971 55.885 54.840 0.123 0.000 0.755 28 L CB -0.495 41.605 42.059 0.068 0.000 0.904 28 L HN 0.195 nan 8.230 nan 0.000 0.435 29 L N -0.345 120.957 121.223 0.131 0.000 2.056 29 L HA -0.151 4.328 4.340 0.232 0.000 0.207 29 L C 2.913 179.894 176.870 0.185 0.000 1.078 29 L CA 1.012 55.927 54.840 0.126 0.000 0.749 29 L CB -0.696 41.416 42.059 0.088 0.000 0.901 29 L HN 0.229 nan 8.230 nan 0.000 0.433 30 A N -0.889 122.068 122.820 0.228 0.000 1.908 30 A HA -0.293 4.167 4.320 0.232 0.000 0.218 30 A C 2.270 180.194 177.584 0.567 0.000 1.181 30 A CA 1.750 54.009 52.037 0.370 0.000 0.627 30 A CB -0.974 18.150 19.000 0.207 0.000 0.818 30 A HN 0.502 nan 8.150 nan 0.000 0.445 31 H N -0.552 118.699 119.070 0.303 0.000 2.353 31 H HA -0.105 4.604 4.556 0.254 0.000 0.300 31 H C 2.369 177.707 175.328 0.017 0.000 1.090 31 H CA 1.841 57.816 56.048 -0.121 0.000 1.327 31 H CB -0.077 29.451 29.762 -0.391 0.000 1.383 31 H HN 0.498 nan 8.280 nan 0.000 0.508 32 R N 0.453 120.992 120.500 0.065 0.000 2.081 32 R HA -0.109 4.370 4.340 0.232 0.000 0.235 32 R C 2.663 178.969 176.300 0.010 0.000 1.131 32 R CA 1.464 57.568 56.100 0.007 0.000 0.960 32 R CB 0.039 30.375 30.300 0.059 0.000 0.856 32 R HN 0.334 nan 8.270 nan 0.000 0.436 33 R N -0.934 119.632 120.500 0.111 0.000 2.092 33 R HA -0.127 4.352 4.340 0.232 0.000 0.231 33 R C 2.150 178.476 176.300 0.042 0.000 1.119 33 R CA 1.462 57.626 56.100 0.106 0.000 0.970 33 R CB -0.419 30.008 30.300 0.213 0.000 0.864 33 R HN 0.213 nan 8.270 nan 0.000 0.440 34 F N 0.938 120.867 119.950 -0.035 0.000 2.134 34 F HA -0.255 4.358 4.527 0.143 0.000 0.299 34 F C 2.090 177.761 175.800 -0.215 0.000 1.097 34 F CA 1.233 59.136 58.000 -0.162 0.000 1.264 34 F CB -0.237 38.794 39.000 0.052 0.000 1.001 34 F HN -0.016 nan 8.300 nan 0.000 0.479 35 C N 0.699 119.900 119.300 -0.166 0.000 2.432 35 C HA -0.136 4.463 4.460 0.232 0.000 0.280 35 C C 2.497 177.362 174.990 -0.208 0.000 1.353 35 C CA 1.118 59.994 59.018 -0.236 0.000 1.766 35 C CB -1.274 26.305 27.740 -0.269 0.000 1.924 35 C HN 0.502 nan 8.230 nan 0.000 0.509 36 E N 0.738 120.836 120.200 -0.170 0.000 2.265 36 E HA -0.125 4.365 4.350 0.232 0.000 0.196 36 E C 1.605 178.096 176.600 -0.182 0.000 0.996 36 E CA 0.824 57.140 56.400 -0.140 0.000 0.832 36 E CB -0.149 29.495 29.700 -0.094 0.000 0.756 36 E HN 0.691 nan 8.360 nan 0.000 0.491 37 L N 0.690 121.742 121.223 -0.286 0.000 2.558 37 L HA 0.115 4.594 4.340 0.232 0.000 0.225 37 L C 0.792 177.483 176.870 -0.299 0.000 1.128 37 L CA 0.074 54.724 54.840 -0.317 0.000 0.868 37 L CB -0.056 41.726 42.059 -0.462 0.000 1.006 37 L HN 0.026 nan 8.230 nan 0.000 0.454 38 L N -0.272 120.782 121.223 -0.281 0.000 2.344 38 L HA 0.448 4.927 4.340 0.232 0.000 0.272 38 L C -2.179 174.612 176.870 -0.132 0.000 1.035 38 L CA -2.201 52.513 54.840 -0.210 0.000 0.807 38 L CB 0.821 42.763 42.059 -0.194 0.000 1.237 38 L HN -0.269 nan 8.230 nan 0.000 0.442 39 P HA -0.022 nan 4.420 nan 0.000 0.267 39 P C 0.053 177.318 177.300 -0.058 0.000 1.200 39 P CA -0.112 62.947 63.100 -0.067 0.000 0.772 39 P CB 0.603 32.272 31.700 -0.051 0.000 0.855 40 Q N 2.346 122.117 119.800 -0.048 0.000 2.173 40 Q HA -0.268 4.211 4.340 0.232 0.000 0.208 40 Q C 1.795 177.778 176.000 -0.029 0.000 0.989 40 Q CA 2.050 57.829 55.803 -0.039 0.000 0.872 40 Q CB -0.583 28.137 28.738 -0.031 0.000 0.909 40 Q HN 0.571 nan 8.270 nan 0.000 0.420 41 E N -1.249 118.936 120.200 -0.025 0.000 2.338 41 E HA -0.147 4.343 4.350 0.232 0.000 0.197 41 E C 0.778 177.372 176.600 -0.011 0.000 1.007 41 E CA 0.644 57.035 56.400 -0.015 0.000 0.849 41 E CB 0.224 29.916 29.700 -0.013 0.000 0.774 41 E HN 0.344 nan 8.360 nan 0.000 0.506 42 Q N -0.333 119.456 119.800 -0.017 0.000 2.246 42 Q HA 0.113 4.592 4.340 0.232 0.000 0.202 42 Q C 0.867 176.866 176.000 -0.001 0.000 0.883 42 Q CA 0.099 55.899 55.803 -0.005 0.000 0.952 42 Q CB 0.527 29.259 28.738 -0.010 0.000 1.078 42 Q HN 0.258 nan 8.270 nan 0.000 0.493 43 R N 0.685 121.177 120.500 -0.013 0.000 2.310 43 R HA 0.074 4.554 4.340 0.232 0.000 0.202 43 R C 0.931 177.243 176.300 0.021 0.000 0.933 43 R CA 0.083 56.171 56.100 -0.020 0.000 1.054 43 R CB 0.252 30.526 30.300 -0.043 0.000 0.985 43 R HN 0.121 nan 8.270 nan 0.000 0.489 44 S N -0.339 115.380 115.700 0.031 0.000 2.576 44 S HA 0.010 4.619 4.470 0.232 0.000 0.272 44 S C 1.662 176.310 174.600 0.081 0.000 1.352 44 S CA -0.723 57.505 58.200 0.046 0.000 1.021 44 S CB 1.372 64.589 63.200 0.029 0.000 0.887 44 S HN -0.118 nan 8.310 nan 0.000 0.542 45 V N 2.352 122.310 119.914 0.072 0.000 2.282 45 V HA -0.199 4.061 4.120 0.232 0.000 0.249 45 V C 2.623 178.747 176.094 0.051 0.000 1.057 45 V CA 2.555 64.885 62.300 0.049 0.000 1.032 45 V CB -1.290 30.506 31.823 -0.044 0.000 0.645 45 V HN 0.918 nan 8.190 nan 0.000 0.447 46 E N -0.123 120.099 120.200 0.036 0.000 2.072 46 E HA -0.115 4.375 4.350 0.232 0.000 0.190 46 E C 2.412 179.045 176.600 0.055 0.000 0.982 46 E CA 1.363 57.785 56.400 0.037 0.000 0.803 46 E CB -0.362 29.353 29.700 0.024 0.000 0.755 46 E HN 0.470 nan 8.360 nan 0.000 0.453 47 S N 0.426 116.159 115.700 0.054 0.000 2.368 47 S HA -0.187 4.423 4.470 0.232 0.000 0.225 47 S C 2.117 176.772 174.600 0.091 0.000 1.030 47 S CA 1.348 59.583 58.200 0.058 0.000 0.999 47 S CB -0.424 62.800 63.200 0.040 0.000 0.844 47 S HN 0.440 nan 8.310 nan 0.000 0.459 48 S N 1.850 117.619 115.700 0.115 0.000 2.402 48 S HA 0.061 4.670 4.470 0.232 0.000 0.229 48 S C 1.682 176.422 174.600 0.233 0.000 1.021 48 S CA 0.729 59.038 58.200 0.182 0.000 0.974 48 S CB -0.590 62.705 63.200 0.159 0.000 0.800 48 S HN 0.444 nan 8.310 nan 0.000 0.484 49 L N 0.319 121.641 121.223 0.166 0.000 2.395 49 L HA 0.178 4.658 4.340 0.232 0.000 0.218 49 L C 2.651 179.603 176.870 0.137 0.000 1.130 49 L CA 0.565 55.499 54.840 0.157 0.000 0.826 49 L CB -0.364 41.766 42.059 0.119 0.000 0.941 49 L HN 0.332 nan 8.230 nan 0.000 0.451 50 R N 0.300 120.872 120.500 0.120 0.000 2.276 50 R HA 0.203 4.682 4.340 0.232 0.000 0.196 50 R C 0.947 177.318 176.300 0.120 0.000 0.961 50 R CA 0.075 56.235 56.100 0.100 0.000 1.024 50 R CB 0.125 30.467 30.300 0.070 0.000 0.940 50 R HN 0.149 nan 8.270 nan 0.000 0.480 51 A N 1.610 124.532 122.820 0.170 0.000 2.445 51 A HA 0.107 4.567 4.320 0.232 0.000 0.242 51 A C -0.154 177.557 177.584 0.212 0.000 1.075 51 A CA 0.071 52.213 52.037 0.175 0.000 0.777 51 A CB 0.441 19.564 19.000 0.206 0.000 1.013 51 A HN 0.036 nan 8.150 nan 0.000 0.493 52 Q N 1.156 121.036 119.800 0.134 0.000 2.327 52 Q HA 0.413 4.893 4.340 0.232 0.000 0.270 52 Q C -1.261 174.777 176.000 0.064 0.000 1.022 52 Q CA -0.449 55.428 55.803 0.124 0.000 0.773 52 Q CB 1.776 30.550 28.738 0.060 0.000 1.251 52 Q HN 0.431 nan 8.270 nan 0.000 0.457 53 V N 5.164 125.131 119.914 0.089 0.000 2.383 53 V HA 0.293 4.552 4.120 0.232 0.000 0.275 53 V C -2.092 174.005 176.094 0.004 0.000 1.036 53 V CA -1.821 60.463 62.300 -0.027 0.000 0.889 53 V CB 1.309 33.028 31.823 -0.173 0.000 0.985 53 V HN 0.527 nan 8.190 nan 0.000 0.459 54 P HA 0.138 nan 4.420 nan 0.000 0.268 54 P C 0.873 178.218 177.300 0.076 0.000 1.208 54 P CA 0.108 63.163 63.100 -0.075 0.000 0.777 54 P CB 0.441 32.095 31.700 -0.076 0.000 0.875 55 F N 0.458 120.403 119.950 -0.008 0.000 2.154 55 F HA -0.268 4.395 4.527 0.227 0.000 0.301 55 F C 2.421 178.211 175.800 -0.017 0.000 1.087 55 F CA 1.053 59.051 58.000 -0.003 0.000 1.274 55 F CB -0.357 38.651 39.000 0.012 0.000 1.009 55 F HN 0.381 nan 8.300 nan 0.000 0.485 56 E N 1.024 121.322 120.200 0.162 0.000 2.130 56 E HA -0.275 4.214 4.350 0.232 0.000 0.196 56 E C 1.912 178.533 176.600 0.034 0.000 0.998 56 E CA 1.754 58.200 56.400 0.078 0.000 0.806 56 E CB -0.327 29.396 29.700 0.039 0.000 0.738 56 E HN 0.450 nan 8.360 nan 0.000 0.459 57 Q N -0.625 119.180 119.800 0.008 0.000 2.123 57 Q HA -0.014 4.465 4.340 0.232 0.000 0.199 57 Q C 2.292 178.258 176.000 -0.056 0.000 0.966 57 Q CA 1.323 57.099 55.803 -0.046 0.000 0.845 57 Q CB -0.011 28.666 28.738 -0.101 0.000 0.907 57 Q HN 0.409 nan 8.270 nan 0.000 0.439 58 I N 0.344 120.902 120.570 -0.020 0.000 2.315 58 I HA -0.261 4.049 4.170 0.232 0.000 0.248 58 I C 1.877 177.987 176.117 -0.011 0.000 1.117 58 I CA 0.953 62.231 61.300 -0.036 0.000 1.404 58 I CB -0.061 37.954 38.000 0.026 0.000 1.071 58 I HN 0.160 nan 8.210 nan 0.000 0.419 59 L N 0.328 121.561 121.223 0.017 0.000 2.362 59 L HA -0.151 4.329 4.340 0.232 0.000 0.219 59 L C 2.492 179.374 176.870 0.021 0.000 1.134 59 L CA 1.228 56.080 54.840 0.020 0.000 0.807 59 L CB -0.524 41.557 42.059 0.037 0.000 0.927 59 L HN 0.372 nan 8.230 nan 0.000 0.447 60 S N -0.990 114.715 115.700 0.008 0.000 2.527 60 S HA 0.091 4.700 4.470 0.232 0.000 0.222 60 S C 0.864 175.470 174.600 0.010 0.000 0.985 60 S CA -0.274 57.930 58.200 0.007 0.000 0.921 60 S CB -0.374 62.822 63.200 -0.007 0.000 0.772 60 S HN 0.207 nan 8.310 nan 0.000 0.529 61 L N 1.767 122.995 121.223 0.008 0.000 2.483 61 L HA 0.187 4.666 4.340 0.232 0.000 0.275 61 L C -1.389 175.513 176.870 0.052 0.000 1.220 61 L CA -1.597 53.259 54.840 0.026 0.000 0.833 61 L CB 0.166 42.246 42.059 0.035 0.000 1.102 61 L HN 0.032 nan 8.230 nan 0.000 0.490 62 P HA -0.128 nan 4.420 nan 0.000 0.218 62 P C 0.896 178.256 177.300 0.100 0.000 1.149 62 P CA 0.949 64.092 63.100 0.072 0.000 0.817 62 P CB 0.256 31.997 31.700 0.068 0.000 0.785 63 E N -1.025 119.242 120.200 0.112 0.000 2.204 63 E HA -0.095 4.394 4.350 0.232 0.000 0.195 63 E C 1.671 178.396 176.600 0.207 0.000 0.990 63 E CA 0.994 57.494 56.400 0.167 0.000 0.821 63 E CB -0.553 29.186 29.700 0.065 0.000 0.750 63 E HN 0.276 nan 8.360 nan 0.000 0.477 64 L N -0.785 120.516 121.223 0.129 0.000 2.577 64 L HA 0.166 4.645 4.340 0.232 0.000 0.225 64 L C 2.074 179.004 176.870 0.101 0.000 1.053 64 L CA -0.049 54.868 54.840 0.129 0.000 0.866 64 L CB -0.021 42.081 42.059 0.072 0.000 1.132 64 L HN -0.094 nan 8.230 nan 0.000 0.486 65 K N 1.359 121.805 120.400 0.077 0.000 2.089 65 K HA -0.222 4.237 4.320 0.232 0.000 0.210 65 K C 1.525 178.161 176.600 0.060 0.000 1.048 65 K CA 1.927 58.249 56.287 0.058 0.000 0.926 65 K CB -0.003 32.526 32.500 0.047 0.000 0.714 65 K HN 0.330 nan 8.250 nan 0.000 0.448 66 A N 0.581 123.445 122.820 0.073 0.000 2.430 66 A HA 0.077 4.537 4.320 0.232 0.000 0.243 66 A C 0.190 177.824 177.584 0.084 0.000 1.254 66 A CA -0.447 51.630 52.037 0.066 0.000 0.914 66 A CB -0.008 19.027 19.000 0.059 0.000 0.998 66 A HN 0.235 nan 8.150 nan 0.000 0.515 67 N N 1.216 119.986 118.700 0.116 0.000 2.475 67 N HA 0.113 4.993 4.740 0.232 0.000 0.267 67 N C -1.905 173.676 175.510 0.118 0.000 1.169 67 N CA -1.299 51.845 53.050 0.157 0.000 0.947 67 N CB 1.349 39.973 38.487 0.228 0.000 1.061 67 N HN -0.033 nan 8.380 nan 0.000 0.466 68 P HA -0.056 nan 4.420 nan 0.000 0.219 68 P C 0.080 177.236 177.300 -0.240 0.000 1.146 68 P CA 1.312 64.343 63.100 -0.113 0.000 0.808 68 P CB 0.054 31.633 31.700 -0.203 0.000 0.779 69 F N -0.517 119.550 119.950 0.195 0.000 2.750 69 F HA 0.222 4.887 4.527 0.230 0.000 0.297 69 F C 1.818 177.699 175.800 0.135 0.000 1.138 69 F CA -0.518 57.613 58.000 0.219 0.000 1.346 69 F CB -0.276 38.886 39.000 0.270 0.000 0.965 69 F HN -0.120 nan 8.300 nan 0.000 0.514 70 K N 0.304 120.829 120.400 0.208 0.000 2.032 70 K HA -0.217 4.243 4.320 0.232 0.000 0.209 70 K C 1.285 177.905 176.600 0.033 0.000 1.048 70 K CA 2.028 58.394 56.287 0.131 0.000 0.927 70 K CB -0.436 32.119 32.500 0.091 0.000 0.712 70 K HN 0.312 nan 8.250 nan 0.000 0.441 71 E N 0.495 120.706 120.200 0.018 0.000 2.085 71 E HA -0.198 4.292 4.350 0.232 0.000 0.194 71 E C 2.255 178.780 176.600 -0.125 0.000 0.994 71 E CA 1.210 57.575 56.400 -0.059 0.000 0.801 71 E CB -0.055 29.640 29.700 -0.007 0.000 0.743 71 E HN 0.220 nan 8.360 nan 0.000 0.453 72 R N 0.996 121.455 120.500 -0.069 0.000 2.092 72 R HA -0.056 4.423 4.340 0.232 0.000 0.231 72 R C 2.013 178.268 176.300 -0.075 0.000 1.119 72 R CA 1.032 57.046 56.100 -0.144 0.000 0.970 72 R CB -0.336 29.896 30.300 -0.113 0.000 0.864 72 R HN 0.146 nan 8.270 nan 0.000 0.440 73 I N -0.452 120.141 120.570 0.039 0.000 2.226 73 I HA -0.383 3.927 4.170 0.232 0.000 0.245 73 I C 2.195 178.354 176.117 0.071 0.000 1.100 73 I CA 1.233 62.617 61.300 0.140 0.000 1.374 73 I CB -0.300 37.867 38.000 0.278 0.000 1.057 73 I HN 0.245 nan 8.210 nan 0.000 0.413 74 C N 0.214 119.399 119.300 -0.192 0.000 2.398 74 C HA -0.216 4.383 4.460 0.232 0.000 0.276 74 C C 2.981 177.737 174.990 -0.390 0.000 1.222 74 C CA 1.201 59.874 59.018 -0.574 0.000 1.746 74 C CB -1.221 25.633 27.740 -1.477 0.000 2.039 74 C HN 0.462 nan 8.230 nan 0.000 0.470 75 R N 0.365 120.713 120.500 -0.254 0.000 2.092 75 R HA -0.093 4.386 4.340 0.232 0.000 0.231 75 R C 1.958 178.256 176.300 -0.003 0.000 1.119 75 R CA 1.441 57.543 56.100 0.003 0.000 0.970 75 R CB -0.173 30.118 30.300 -0.015 0.000 0.864 75 R HN 0.409 nan 8.270 nan 0.000 0.440 76 V N 0.291 120.155 119.914 -0.083 0.000 2.453 76 V HA -0.167 4.093 4.120 0.232 0.000 0.247 76 V C 1.519 177.460 176.094 -0.255 0.000 1.048 76 V CA 1.517 63.701 62.300 -0.194 0.000 1.049 76 V CB -0.374 31.271 31.823 -0.297 0.000 0.672 76 V HN 0.247 nan 8.190 nan 0.000 0.457 77 F N -0.277 119.684 119.950 0.018 0.000 2.754 77 F HA 0.233 4.908 4.527 0.247 0.000 0.297 77 F C 1.622 177.457 175.800 0.058 0.000 1.122 77 F CA 0.257 58.266 58.000 0.015 0.000 1.400 77 F CB -0.057 38.910 39.000 -0.055 0.000 1.117 77 F HN -0.006 nan 8.300 nan 0.000 0.587 78 S N 0.460 116.302 115.700 0.237 0.000 2.516 78 S HA 0.053 4.662 4.470 0.232 0.000 0.282 78 S C 1.308 176.006 174.600 0.162 0.000 1.286 78 S CA 0.137 58.487 58.200 0.250 0.000 1.066 78 S CB 0.384 63.802 63.200 0.363 0.000 0.884 78 S HN 0.391 nan 8.310 nan 0.000 0.491 79 T N 1.583 116.222 114.554 0.142 0.000 3.086 79 T HA 0.184 4.674 4.350 0.232 0.000 0.250 79 T C 0.806 175.561 174.700 0.093 0.000 1.074 79 T CA -0.059 62.106 62.100 0.108 0.000 0.988 79 T CB -0.061 68.869 68.868 0.103 0.000 0.988 79 T HN 0.501 nan 8.240 nan 0.000 0.530 80 S N 3.117 118.874 115.700 0.094 0.000 2.537 80 S HA 0.180 4.789 4.470 0.232 0.000 0.286 80 S C -1.022 173.608 174.600 0.051 0.000 1.299 80 S CA -1.261 56.976 58.200 0.061 0.000 1.067 80 S CB 0.875 64.099 63.200 0.039 0.000 0.864 80 S HN 0.143 nan 8.310 nan 0.000 0.494 81 P HA -0.012 nan 4.420 nan 0.000 0.220 81 P C 0.903 178.215 177.300 0.020 0.000 1.148 81 P CA 1.148 64.266 63.100 0.031 0.000 0.803 81 P CB -0.123 31.592 31.700 0.025 0.000 0.782 82 A N -0.194 122.629 122.820 0.005 0.000 2.206 82 A HA -0.008 4.451 4.320 0.232 0.000 0.211 82 A C 0.897 178.474 177.584 -0.012 0.000 1.158 82 A CA 0.175 52.204 52.037 -0.012 0.000 0.761 82 A CB -0.940 18.038 19.000 -0.037 0.000 0.801 82 A HN 0.100 nan 8.150 nan 0.000 0.473 83 K N -0.057 120.355 120.400 0.020 0.000 3.278 83 K HA -0.190 4.269 4.320 0.232 0.000 0.270 83 K C -0.490 176.104 176.600 -0.010 0.000 0.955 83 K CA 0.905 57.246 56.287 0.091 0.000 0.723 83 K CB -1.141 31.431 32.500 0.120 0.000 1.382 83 K HN 0.864 nan 8.250 nan 0.000 0.461 84 D N -1.371 118.849 120.400 -0.299 0.000 2.539 84 D HA 0.047 4.827 4.640 0.232 0.000 0.232 84 D C -0.050 175.565 176.300 -1.141 0.000 1.256 84 D CA 0.276 53.794 54.000 -0.803 0.000 0.810 84 D CB 0.352 40.924 40.800 -0.381 0.000 1.090 84 D HN 0.202 nan 8.370 nan 0.000 0.519 85 S N -0.842 114.459 115.700 -0.666 0.000 2.587 85 S HA 0.637 5.247 4.470 0.232 0.000 0.269 85 S C -1.331 173.415 174.600 0.244 0.000 1.154 85 S CA -1.083 56.998 58.200 -0.199 0.000 0.824 85 S CB 1.276 64.417 63.200 -0.098 0.000 1.118 85 S HN 0.091 nan 8.310 nan 0.000 0.462 86 L N 2.382 123.795 121.223 0.317 0.000 2.346 86 L HA 0.667 5.147 4.340 0.232 0.000 0.276 86 L C 0.609 177.672 176.870 0.321 0.000 1.006 86 L CA -0.789 54.243 54.840 0.320 0.000 0.817 86 L CB 2.207 44.472 42.059 0.343 0.000 1.272 86 L HN 1.003 nan 8.230 nan 0.000 0.421 87 S N 1.079 116.922 115.700 0.238 0.000 2.624 87 S HA 0.180 4.789 4.470 0.232 0.000 0.263 87 S C 0.885 175.481 174.600 -0.006 0.000 1.287 87 S CA -0.433 57.889 58.200 0.204 0.000 0.990 87 S CB 0.787 64.055 63.200 0.114 0.000 0.950 87 S HN 0.544 nan 8.310 nan 0.000 0.561 88 F N 1.285 120.892 119.950 -0.572 0.000 2.126 88 F HA -0.077 4.562 4.527 0.187 0.000 0.299 88 F C 2.318 177.929 175.800 -0.315 0.000 1.096 88 F CA 2.028 59.427 58.000 -1.001 0.000 1.255 88 F CB -0.662 37.823 39.000 -0.859 0.000 0.997 88 F HN 0.761 nan 8.300 nan 0.000 0.479 89 E N -0.036 119.960 120.200 -0.340 0.000 2.153 89 E HA -0.204 4.286 4.350 0.232 0.000 0.194 89 E C 1.805 178.263 176.600 -0.237 0.000 0.988 89 E CA 1.388 57.588 56.400 -0.333 0.000 0.811 89 E CB -0.320 29.308 29.700 -0.121 0.000 0.746 89 E HN 0.500 nan 8.360 nan 0.000 0.466 90 D N 0.276 120.621 120.400 -0.092 0.000 2.117 90 D HA -0.139 4.640 4.640 0.232 0.000 0.198 90 D C 1.640 177.911 176.300 -0.048 0.000 0.982 90 D CA 0.599 54.608 54.000 0.015 0.000 0.828 90 D CB -0.398 40.484 40.800 0.136 0.000 0.967 90 D HN 0.107 nan 8.370 nan 0.000 0.464 91 F N 1.171 120.972 119.950 -0.249 0.000 2.146 91 F HA -0.127 4.453 4.527 0.089 0.000 0.298 91 F C 1.950 177.504 175.800 -0.410 0.000 1.096 91 F CA 0.682 58.517 58.000 -0.274 0.000 1.275 91 F CB -0.372 38.563 39.000 -0.108 0.000 1.008 91 F HN -0.143 nan 8.300 nan 0.000 0.480 92 L N 0.711 121.537 121.223 -0.661 0.000 2.012 92 L HA -0.231 4.249 4.340 0.232 0.000 0.210 92 L C 2.201 178.785 176.870 -0.476 0.000 1.073 92 L CA 1.851 56.293 54.840 -0.662 0.000 0.748 92 L CB -1.413 40.239 42.059 -0.678 0.000 0.891 92 L HN 0.090 nan 8.230 nan 0.000 0.431 93 D N -0.731 119.454 120.400 -0.360 0.000 2.106 93 D HA -0.258 4.521 4.640 0.232 0.000 0.191 93 D C 2.331 178.322 176.300 -0.515 0.000 0.997 93 D CA 1.385 55.235 54.000 -0.251 0.000 0.834 93 D CB -0.347 40.440 40.800 -0.022 0.000 0.956 93 D HN 0.288 nan 8.370 nan 0.000 0.448 94 L N 0.306 120.995 121.223 -0.890 0.000 1.990 94 L HA -0.201 4.279 4.340 0.232 0.000 0.213 94 L C 2.396 178.703 176.870 -0.939 0.000 1.072 94 L CA 1.253 55.211 54.840 -1.471 0.000 0.755 94 L CB -0.217 41.114 42.059 -1.213 0.000 0.889 94 L HN 0.049 nan 8.230 nan 0.000 0.432 95 L N -1.073 119.684 121.223 -0.777 0.000 2.131 95 L HA -0.199 4.280 4.340 0.232 0.000 0.210 95 L C 2.598 179.318 176.870 -0.250 0.000 1.092 95 L CA 1.137 55.651 54.840 -0.543 0.000 0.759 95 L CB -0.523 41.172 42.059 -0.608 0.000 0.903 95 L HN 0.266 nan 8.230 nan 0.000 0.435 96 S N -0.368 115.199 115.700 -0.221 0.000 2.356 96 S HA -0.154 4.456 4.470 0.232 0.000 0.223 96 S C 2.010 176.681 174.600 0.119 0.000 1.032 96 S CA 1.337 59.541 58.200 0.007 0.000 1.005 96 S CB -0.229 62.980 63.200 0.015 0.000 0.867 96 S HN 0.182 nan 8.310 nan 0.000 0.449 97 V N 0.823 120.753 119.914 0.027 0.000 2.515 97 V HA -0.101 4.159 4.120 0.232 0.000 0.250 97 V C 1.847 178.007 176.094 0.110 0.000 1.058 97 V CA 1.420 63.769 62.300 0.081 0.000 1.064 97 V CB -0.780 31.058 31.823 0.024 0.000 0.675 97 V HN 0.381 nan 8.190 nan 0.000 0.461 98 F N 1.208 121.052 119.950 -0.176 0.000 2.407 98 F HA 0.035 4.711 4.527 0.249 0.000 0.299 98 F C 1.878 177.619 175.800 -0.098 0.000 1.097 98 F CA 0.186 58.108 58.000 -0.129 0.000 1.422 98 F CB -0.684 38.224 39.000 -0.153 0.000 1.067 98 F HN 0.218 nan 8.300 nan 0.000 0.539 99 S N 0.012 115.750 115.700 0.063 0.000 2.573 99 S HA -0.042 4.568 4.470 0.232 0.000 0.277 99 S C 1.021 175.586 174.600 -0.059 0.000 1.346 99 S CA -0.511 57.691 58.200 0.003 0.000 1.034 99 S CB 0.747 63.947 63.200 0.000 0.000 0.879 99 S HN 0.155 nan 8.310 nan 0.000 0.528 100 D N 1.808 122.183 120.400 -0.041 0.000 2.263 100 D HA -0.025 4.755 4.640 0.232 0.000 0.208 100 D C 1.631 177.868 176.300 -0.106 0.000 0.971 100 D CA 1.291 55.258 54.000 -0.054 0.000 0.867 100 D CB -0.510 40.276 40.800 -0.022 0.000 0.929 100 D HN 0.727 nan 8.370 nan 0.000 0.492 101 T N 0.272 114.745 114.554 -0.135 0.000 3.023 101 T HA 0.121 4.610 4.350 0.232 0.000 0.266 101 T C 0.979 175.341 174.700 -0.563 0.000 1.093 101 T CA 0.340 62.323 62.100 -0.195 0.000 1.129 101 T CB 0.027 68.864 68.868 -0.051 0.000 0.899 101 T HN 0.139 nan 8.240 nan 0.000 0.491 102 A N 2.969 125.325 122.820 -0.773 0.000 2.520 102 A HA 0.394 4.853 4.320 0.232 0.000 0.245 102 A C 1.014 178.199 177.584 -0.664 0.000 1.072 102 A CA -0.379 50.865 52.037 -1.322 0.000 0.761 102 A CB -0.190 18.432 19.000 -0.631 0.000 1.004 102 A HN 0.451 nan 8.150 nan 0.000 0.499 103 T N 1.519 115.725 114.554 -0.580 0.000 2.900 103 T HA 0.312 4.801 4.350 0.232 0.000 0.307 103 T C -1.819 172.864 174.700 -0.027 0.000 1.065 103 T CA -1.032 60.982 62.100 -0.144 0.000 1.105 103 T CB 0.513 69.404 68.868 0.039 0.000 0.979 103 T HN 0.391 nan 8.240 nan 0.000 0.544 104 P HA -0.086 nan 4.420 nan 0.000 0.217 104 P C 1.022 178.414 177.300 0.153 0.000 1.148 104 P CA 0.949 64.131 63.100 0.136 0.000 0.828 104 P CB 0.053 31.832 31.700 0.132 0.000 0.783 105 D N -1.168 119.301 120.400 0.116 0.000 2.149 105 D HA -0.082 4.698 4.640 0.232 0.000 0.201 105 D C 1.863 178.238 176.300 0.126 0.000 0.972 105 D CA 0.924 54.994 54.000 0.117 0.000 0.835 105 D CB -0.535 40.318 40.800 0.087 0.000 0.966 105 D HN 0.116 nan 8.370 nan 0.000 0.476 106 I N 1.298 121.953 120.570 0.142 0.000 2.202 106 I HA -0.189 4.120 4.170 0.232 0.000 0.242 106 I C 2.245 178.498 176.117 0.227 0.000 1.091 106 I CA 1.181 62.614 61.300 0.222 0.000 1.368 106 I CB -0.106 38.096 38.000 0.336 0.000 1.058 106 I HN -0.119 nan 8.210 nan 0.000 0.410 107 K N 0.197 120.633 120.400 0.060 0.000 2.026 107 K HA -0.172 4.287 4.320 0.232 0.000 0.208 107 K C 2.298 178.660 176.600 -0.397 0.000 1.048 107 K CA 1.928 58.115 56.287 -0.167 0.000 0.929 107 K CB -0.395 31.944 32.500 -0.268 0.000 0.713 107 K HN 0.460 nan 8.250 nan 0.000 0.439 108 S N 0.401 115.981 115.700 -0.199 0.000 2.382 108 S HA -0.239 4.370 4.470 0.232 0.000 0.228 108 S C 2.000 176.663 174.600 0.105 0.000 1.027 108 S CA 1.546 59.777 58.200 0.052 0.000 0.991 108 S CB -0.612 62.832 63.200 0.405 0.000 0.823 108 S HN 0.434 nan 8.310 nan 0.000 0.469 109 H N 0.504 119.554 119.070 -0.032 0.000 2.290 109 H HA -0.114 4.581 4.556 0.231 0.000 0.298 109 H C 1.785 176.972 175.328 -0.235 0.000 1.087 109 H CA 2.250 58.210 56.048 -0.147 0.000 1.291 109 H CB -0.617 29.005 29.762 -0.234 0.000 1.369 109 H HN 0.520 nan 8.280 nan 0.000 0.492 110 Y N -0.303 119.928 120.300 -0.115 0.000 2.263 110 Y HA -0.022 4.672 4.550 0.240 0.000 0.292 110 Y C 2.780 178.432 175.900 -0.413 0.000 1.130 110 Y CA 0.740 58.689 58.100 -0.251 0.000 1.179 110 Y CB -0.365 38.051 38.460 -0.073 0.000 0.998 110 Y HN 0.412 nan 8.280 nan 0.000 0.532 111 A N 0.046 122.662 122.820 -0.341 0.000 1.908 111 A HA -0.267 4.192 4.320 0.232 0.000 0.218 111 A C 2.055 179.080 177.584 -0.931 0.000 1.181 111 A CA 1.761 53.366 52.037 -0.720 0.000 0.627 111 A CB -1.303 17.389 19.000 -0.512 0.000 0.818 111 A HN 0.522 nan 8.150 nan 0.000 0.445 112 F N 0.665 120.207 119.950 -0.681 0.000 2.095 112 F HA -0.193 4.473 4.527 0.231 0.000 0.298 112 F C 2.534 178.004 175.800 -0.550 0.000 1.104 112 F CA 1.968 59.525 58.000 -0.737 0.000 1.232 112 F CB -0.188 38.429 39.000 -0.639 0.000 0.987 112 F HN 0.095 nan 8.300 nan 0.000 0.475 113 R N 0.260 120.502 120.500 -0.430 0.000 2.080 113 R HA -0.201 4.278 4.340 0.232 0.000 0.236 113 R C 2.197 178.258 176.300 -0.398 0.000 1.137 113 R CA 1.789 57.643 56.100 -0.410 0.000 0.943 113 R CB -1.033 29.019 30.300 -0.413 0.000 0.846 113 R HN 0.326 nan 8.270 nan 0.000 0.431 114 I N 0.515 120.802 120.570 -0.470 0.000 2.118 114 I HA -0.283 4.026 4.170 0.232 0.000 0.241 114 I C 2.328 178.287 176.117 -0.263 0.000 1.070 114 I CA 1.607 62.655 61.300 -0.420 0.000 1.327 114 I CB -1.170 36.462 38.000 -0.613 0.000 1.034 114 I HN 0.095 nan 8.210 nan 0.000 0.405 115 F N 0.364 120.100 119.950 -0.357 0.000 2.502 115 F HA -0.112 4.555 4.527 0.234 0.000 0.298 115 F C 1.018 176.692 175.800 -0.211 0.000 1.111 115 F CA -0.049 57.758 58.000 -0.322 0.000 1.445 115 F CB -0.219 38.495 39.000 -0.476 0.000 1.081 115 F HN 0.049 nan 8.300 nan 0.000 0.558 116 D N 0.415 120.697 120.400 -0.197 0.000 2.483 116 D HA 0.030 4.809 4.640 0.232 0.000 0.220 116 D C 0.806 177.144 176.300 0.063 0.000 1.173 116 D CA 0.038 53.921 54.000 -0.195 0.000 0.964 116 D CB -0.377 40.156 40.800 -0.445 0.000 1.046 116 D HN 0.158 nan 8.370 nan 0.000 0.517 117 F N 0.957 120.855 119.950 -0.087 0.000 2.171 117 F HA -0.173 4.494 4.527 0.233 0.000 0.300 117 F C 1.849 177.631 175.800 -0.031 0.000 1.090 117 F CA 0.763 58.749 58.000 -0.023 0.000 1.293 117 F CB 0.340 39.358 39.000 0.030 0.000 1.013 117 F HN 0.344 nan 8.300 nan 0.000 0.486 118 D N -1.716 118.761 120.400 0.128 0.000 2.340 118 D HA -0.088 4.692 4.640 0.232 0.000 0.220 118 D C -0.032 176.270 176.300 0.003 0.000 1.039 118 D CA 0.353 54.384 54.000 0.051 0.000 0.866 118 D CB -0.775 40.055 40.800 0.050 0.000 0.913 118 D HN 0.159 nan 8.370 nan 0.000 0.523 119 D N 0.970 121.355 120.400 -0.026 0.000 2.751 119 D HA -0.178 4.601 4.640 0.232 0.000 0.233 119 D C 0.253 176.537 176.300 -0.026 0.000 1.149 119 D CA 1.171 55.141 54.000 -0.050 0.000 0.682 119 D CB -0.843 39.928 40.800 -0.048 0.000 1.068 119 D HN 0.663 nan 8.370 nan 0.000 0.429 120 D N -0.721 119.667 120.400 -0.019 0.000 2.350 120 D HA 0.124 4.904 4.640 0.232 0.000 0.213 120 D C 1.584 177.896 176.300 0.019 0.000 1.031 120 D CA 0.988 54.989 54.000 0.002 0.000 0.861 120 D CB 0.228 41.033 40.800 0.007 0.000 0.926 120 D HN 0.445 nan 8.370 nan 0.000 0.520 121 G N 0.352 109.166 108.800 0.023 0.000 2.176 121 G HA2 -0.206 3.894 3.960 0.232 0.000 0.232 121 G HA3 -0.206 3.894 3.960 0.232 0.000 0.232 121 G C 0.339 175.371 174.900 0.221 0.000 0.986 121 G CA 0.447 45.619 45.100 0.119 0.000 0.643 121 G HN 0.837 nan 8.290 nan 0.000 0.522 122 T N -1.649 112.957 114.554 0.085 0.000 2.896 122 T HA 0.715 5.205 4.350 0.232 0.000 0.297 122 T C -0.404 174.243 174.700 -0.087 0.000 1.108 122 T CA -0.991 61.181 62.100 0.121 0.000 1.004 122 T CB 2.203 71.126 68.868 0.092 0.000 1.159 122 T HN 0.644 nan 8.240 nan 0.000 0.499 123 L N 3.525 124.711 121.223 -0.062 0.000 2.264 123 L HA 0.439 4.918 4.340 0.232 0.000 0.287 123 L C 0.325 177.172 176.870 -0.040 0.000 1.039 123 L CA -1.044 53.719 54.840 -0.128 0.000 0.829 123 L CB 0.229 42.198 42.059 -0.151 0.000 1.211 123 L HN 0.769 nan 8.230 nan 0.000 0.427 124 N N 2.805 121.478 118.700 -0.044 0.000 2.418 124 N HA 0.232 5.111 4.740 0.232 0.000 0.283 124 N C 0.807 176.298 175.510 -0.032 0.000 1.267 124 N CA -0.562 52.475 53.050 -0.022 0.000 0.975 124 N CB 0.539 39.019 38.487 -0.013 0.000 1.167 124 N HN 0.276 nan 8.380 nan 0.000 0.581 125 R N -0.410 120.079 120.500 -0.019 0.000 2.105 125 R HA -0.120 4.360 4.340 0.232 0.000 0.239 125 R C 1.606 177.884 176.300 -0.037 0.000 1.135 125 R CA 1.643 57.731 56.100 -0.020 0.000 0.967 125 R CB -0.317 29.978 30.300 -0.009 0.000 0.861 125 R HN 0.694 nan 8.270 nan 0.000 0.442 126 E N 0.408 120.581 120.200 -0.045 0.000 2.047 126 E HA -0.169 4.321 4.350 0.232 0.000 0.191 126 E C 1.572 178.099 176.600 -0.121 0.000 0.987 126 E CA 1.158 57.516 56.400 -0.071 0.000 0.799 126 E CB -0.012 29.651 29.700 -0.060 0.000 0.752 126 E HN 0.287 nan 8.360 nan 0.000 0.449 127 D N 0.817 121.144 120.400 -0.121 0.000 2.104 127 D HA -0.165 4.614 4.640 0.232 0.000 0.194 127 D C 2.075 178.282 176.300 -0.155 0.000 0.994 127 D CA 0.961 54.865 54.000 -0.161 0.000 0.830 127 D CB -0.253 40.466 40.800 -0.135 0.000 0.959 127 D HN 0.157 nan 8.370 nan 0.000 0.452 128 L N 0.315 121.467 121.223 -0.119 0.000 2.093 128 L HA -0.122 4.358 4.340 0.232 0.000 0.208 128 L C 2.553 179.393 176.870 -0.049 0.000 1.085 128 L CA 0.737 55.510 54.840 -0.111 0.000 0.755 128 L CB -0.413 41.602 42.059 -0.073 0.000 0.904 128 L HN -0.007 nan 8.230 nan 0.000 0.435 129 S N 0.091 115.763 115.700 -0.046 0.000 2.370 129 S HA -0.196 4.413 4.470 0.232 0.000 0.226 129 S C 2.167 176.747 174.600 -0.034 0.000 1.033 129 S CA 1.334 59.517 58.200 -0.029 0.000 1.011 129 S CB -0.065 63.109 63.200 -0.043 0.000 0.852 129 S HN 0.340 nan 8.310 nan 0.000 0.457 130 R N 0.332 120.787 120.500 -0.074 0.000 2.081 130 R HA 0.026 4.505 4.340 0.232 0.000 0.235 130 R C 2.464 178.813 176.300 0.081 0.000 1.131 130 R CA 1.368 57.429 56.100 -0.063 0.000 0.960 130 R CB -0.656 29.549 30.300 -0.158 0.000 0.856 130 R HN 0.422 nan 8.270 nan 0.000 0.436 131 L N 0.889 122.159 121.223 0.079 0.000 2.012 131 L HA -0.217 4.263 4.340 0.232 0.000 0.210 131 L C 2.204 179.165 176.870 0.151 0.000 1.073 131 L CA 1.447 56.308 54.840 0.035 0.000 0.748 131 L CB -0.196 41.667 42.059 -0.326 0.000 0.891 131 L HN 0.044 nan 8.230 nan 0.000 0.431 132 V N 0.213 120.219 119.914 0.153 0.000 2.295 132 V HA -0.285 3.974 4.120 0.232 0.000 0.246 132 V C 2.259 178.376 176.094 0.038 0.000 1.049 132 V CA 1.941 64.312 62.300 0.118 0.000 1.024 132 V CB -0.876 31.005 31.823 0.097 0.000 0.648 132 V HN 0.517 nan 8.190 nan 0.000 0.447 133 N N -0.058 118.654 118.700 0.020 0.000 2.094 133 N HA -0.224 4.655 4.740 0.232 0.000 0.191 133 N C 1.959 177.466 175.510 -0.005 0.000 1.023 133 N CA 1.879 54.922 53.050 -0.011 0.000 0.857 133 N CB -0.962 37.501 38.487 -0.040 0.000 1.013 133 N HN 0.665 nan 8.380 nan 0.000 0.426 134 C N 0.795 120.111 119.300 0.026 0.000 2.422 134 C HA 0.026 4.626 4.460 0.232 0.000 0.279 134 C C 2.531 177.566 174.990 0.075 0.000 1.305 134 C CA 0.280 59.334 59.018 0.061 0.000 1.757 134 C CB -1.229 26.642 27.740 0.219 0.000 1.962 134 C HN 0.376 nan 8.230 nan 0.000 0.499 135 L N 0.657 121.914 121.223 0.057 0.000 2.131 135 L HA 0.052 4.532 4.340 0.232 0.000 0.206 135 L C 1.850 178.711 176.870 -0.015 0.000 1.087 135 L CA 0.935 55.782 54.840 0.012 0.000 0.767 135 L CB -1.095 40.931 42.059 -0.054 0.000 0.917 135 L HN 0.303 nan 8.230 nan 0.000 0.441 144 L N 1.297 122.510 121.223 -0.017 0.000 2.468 144 L HA 0.666 5.146 4.340 0.232 0.000 0.253 144 L C 0.670 177.529 176.870 -0.018 0.000 1.237 144 L CA 0.195 55.023 54.840 -0.019 0.000 0.823 144 L CB 0.146 42.194 42.059 -0.019 0.000 1.124 144 L HN 0.754 nan 8.230 nan 0.000 0.504 145 S N -0.297 115.392 115.700 -0.019 0.000 2.610 145 S HA 0.697 5.306 4.470 0.232 0.000 0.273 145 S C 0.844 175.436 174.600 -0.013 0.000 1.274 145 S CA -0.035 58.155 58.200 -0.017 0.000 1.023 145 S CB 1.339 64.529 63.200 -0.017 0.000 0.962 145 S HN 1.441 nan 8.310 nan 0.000 0.523 146 A N 1.564 124.377 122.820 -0.011 0.000 3.754 146 A HA 0.444 4.903 4.320 0.232 0.000 0.165 146 A C 1.446 179.025 177.584 -0.008 0.000 1.775 146 A CA -0.009 52.022 52.037 -0.009 0.000 1.457 146 A CB -0.924 18.071 19.000 -0.008 0.000 1.597 146 A HN 0.636 nan 8.150 nan 0.000 0.658 147 S N 0.225 115.921 115.700 -0.006 0.000 2.743 147 S HA 0.035 4.645 4.470 0.232 0.000 0.230 147 S C 1.183 175.781 174.600 -0.003 0.000 0.950 147 S CA 0.572 58.769 58.200 -0.004 0.000 0.976 147 S CB -0.661 62.538 63.200 -0.003 0.000 0.779 147 S HN 0.611 nan 8.310 nan 0.000 0.487 148 E N -0.035 120.162 120.200 -0.005 0.000 2.478 148 E HA -0.057 4.433 4.350 0.232 0.000 0.194 148 E C 1.698 178.296 176.600 -0.003 0.000 1.045 148 E CA 0.132 56.529 56.400 -0.005 0.000 0.868 148 E CB -0.241 29.454 29.700 -0.009 0.000 0.885 148 E HN 0.501 nan 8.360 nan 0.000 0.505 149 M N 2.143 121.742 119.600 -0.002 0.000 2.149 149 M HA -0.150 4.470 4.480 0.232 0.000 0.261 149 M C 2.140 178.446 176.300 0.009 0.000 1.064 149 M CA 1.688 56.989 55.300 0.003 0.000 1.102 149 M CB -0.154 32.446 32.600 -0.000 0.000 1.369 149 M HN 0.004 nan 8.290 nan 0.000 0.408 150 K N -0.833 119.570 120.400 0.005 0.000 2.025 150 K HA -0.199 4.260 4.320 0.232 0.000 0.207 150 K C 2.146 178.752 176.600 0.010 0.000 1.049 150 K CA 1.416 57.708 56.287 0.007 0.000 0.933 150 K CB -0.269 32.234 32.500 0.004 0.000 0.714 150 K HN 0.383 nan 8.250 nan 0.000 0.438 151 Q N 0.904 120.708 119.800 0.007 0.000 2.096 151 Q HA -0.223 4.257 4.340 0.232 0.000 0.208 151 Q C 2.241 178.248 176.000 0.013 0.000 0.993 151 Q CA 1.703 57.511 55.803 0.007 0.000 0.862 151 Q CB -0.403 28.337 28.738 0.002 0.000 0.915 151 Q HN 0.335 nan 8.270 nan 0.000 0.416 152 L N 0.330 121.562 121.223 0.015 0.000 2.017 152 L HA -0.172 4.307 4.340 0.232 0.000 0.208 152 L C 2.141 179.039 176.870 0.048 0.000 1.073 152 L CA 1.359 56.215 54.840 0.026 0.000 0.745 152 L CB -0.498 41.576 42.059 0.024 0.000 0.894 152 L HN 0.154 nan 8.230 nan 0.000 0.432 153 I N -0.171 120.426 120.570 0.044 0.000 2.286 153 I HA -0.242 4.067 4.170 0.232 0.000 0.248 153 I C 2.133 178.272 176.117 0.036 0.000 1.115 153 I CA 1.144 62.472 61.300 0.046 0.000 1.392 153 I CB -1.591 36.426 38.000 0.030 0.000 1.065 153 I HN 0.325 nan 8.210 nan 0.000 0.418 154 D N 1.165 121.581 120.400 0.027 0.000 2.123 154 D HA -0.173 4.607 4.640 0.232 0.000 0.196 154 D C 1.855 178.172 176.300 0.028 0.000 0.992 154 D CA 1.098 55.112 54.000 0.024 0.000 0.833 154 D CB -0.286 40.525 40.800 0.018 0.000 0.954 154 D HN 0.312 nan 8.370 nan 0.000 0.455 155 N N 0.336 119.054 118.700 0.030 0.000 2.270 155 N HA -0.033 4.846 4.740 0.232 0.000 0.181 155 N C 2.070 177.604 175.510 0.039 0.000 1.016 155 N CA 0.253 53.321 53.050 0.030 0.000 0.870 155 N CB -0.100 38.401 38.487 0.023 0.000 0.979 155 N HN 0.297 nan 8.380 nan 0.000 0.431 156 I N 0.861 121.462 120.570 0.053 0.000 2.202 156 I HA -0.223 4.086 4.170 0.232 0.000 0.242 156 I C 2.036 178.181 176.117 0.047 0.000 1.091 156 I CA 0.848 62.182 61.300 0.056 0.000 1.368 156 I CB -0.229 37.814 38.000 0.072 0.000 1.058 156 I HN 0.035 nan 8.210 nan 0.000 0.410 157 L N 0.261 121.511 121.223 0.044 0.000 2.017 157 L HA -0.233 4.246 4.340 0.232 0.000 0.208 157 L C 2.520 179.419 176.870 0.049 0.000 1.073 157 L CA 1.525 56.393 54.840 0.046 0.000 0.745 157 L CB -0.714 41.367 42.059 0.036 0.000 0.894 157 L HN 0.258 nan 8.230 nan 0.000 0.432 158 E N -0.037 120.188 120.200 0.041 0.000 2.097 158 E HA -0.272 4.217 4.350 0.232 0.000 0.196 158 E C 2.143 178.775 176.600 0.053 0.000 1.000 158 E CA 1.618 58.042 56.400 0.040 0.000 0.804 158 E CB -0.029 29.690 29.700 0.031 0.000 0.740 158 E HN 0.528 nan 8.360 nan 0.000 0.454 159 E N -0.481 119.757 120.200 0.063 0.000 2.076 159 E HA -0.023 4.467 4.350 0.232 0.000 0.190 159 E C 1.519 178.222 176.600 0.171 0.000 0.979 159 E CA 0.865 57.324 56.400 0.097 0.000 0.807 159 E CB 0.246 29.980 29.700 0.056 0.000 0.761 159 E HN -0.001 nan 8.360 nan 0.000 0.454 160 S N 0.085 115.874 115.700 0.150 0.000 2.666 160 S HA 0.013 4.623 4.470 0.232 0.000 0.239 160 S C -0.110 174.572 174.600 0.137 0.000 1.031 160 S CA -0.301 58.041 58.200 0.236 0.000 1.015 160 S CB 0.602 63.930 63.200 0.213 0.000 0.981 160 S HN 0.079 nan 8.310 nan 0.000 0.547 161 D N 2.528 122.981 120.400 0.089 0.000 2.517 161 D HA 0.206 4.985 4.640 0.232 0.000 0.220 161 D C 1.125 177.452 176.300 0.045 0.000 1.158 161 D CA -0.272 53.766 54.000 0.064 0.000 0.992 161 D CB -0.256 40.576 40.800 0.052 0.000 1.058 161 D HN 0.007 nan 8.370 nan 0.000 0.516 162 I N 1.984 122.576 120.570 0.036 0.000 2.202 162 I HA -0.185 4.124 4.170 0.232 0.000 0.242 162 I C 1.761 177.885 176.117 0.011 0.000 1.091 162 I CA 0.990 62.297 61.300 0.012 0.000 1.368 162 I CB -1.051 36.941 38.000 -0.013 0.000 1.058 162 I HN 0.408 nan 8.210 nan 0.000 0.410 163 D N 0.991 121.400 120.400 0.015 0.000 2.363 163 D HA -0.179 4.600 4.640 0.232 0.000 0.226 163 D C 0.621 176.932 176.300 0.018 0.000 1.020 163 D CA 0.055 54.063 54.000 0.014 0.000 0.892 163 D CB -0.271 40.538 40.800 0.015 0.000 0.900 163 D HN 0.138 nan 8.370 nan 0.000 0.531 164 R N 0.641 121.155 120.500 0.022 0.000 3.416 164 R HA -0.149 4.331 4.340 0.232 0.000 0.263 164 R C 0.122 176.435 176.300 0.022 0.000 1.053 164 R CA 1.097 57.210 56.100 0.022 0.000 0.705 164 R CB -2.750 27.560 30.300 0.017 0.000 1.124 164 R HN 0.643 nan 8.270 nan 0.000 0.444 165 D N -0.917 119.498 120.400 0.026 0.000 2.350 165 D HA 0.077 4.856 4.640 0.232 0.000 0.213 165 D C 1.230 177.545 176.300 0.025 0.000 1.031 165 D CA 0.857 54.871 54.000 0.024 0.000 0.861 165 D CB 0.182 40.998 40.800 0.027 0.000 0.926 165 D HN 0.460 nan 8.370 nan 0.000 0.520 166 G N 0.393 109.210 108.800 0.027 0.000 2.175 166 G HA2 -0.231 3.868 3.960 0.232 0.000 0.244 166 G HA3 -0.231 3.868 3.960 0.232 0.000 0.244 166 G C 0.399 175.316 174.900 0.028 0.000 0.982 166 G CA 0.616 45.731 45.100 0.025 0.000 0.641 166 G HN 0.862 nan 8.290 nan 0.000 0.527 167 T N -1.904 112.673 114.554 0.038 0.000 2.887 167 T HA 0.772 5.262 4.350 0.232 0.000 0.292 167 T C -0.472 174.272 174.700 0.075 0.000 1.087 167 T CA -0.884 61.244 62.100 0.047 0.000 1.009 167 T CB 2.526 71.422 68.868 0.046 0.000 1.203 167 T HN 0.581 nan 8.240 nan 0.000 0.518 168 I N 3.317 123.949 120.570 0.104 0.000 2.382 168 I HA 0.339 4.648 4.170 0.232 0.000 0.285 168 I C 0.047 176.330 176.117 0.276 0.000 1.007 168 I CA -0.922 60.479 61.300 0.168 0.000 1.142 168 I CB 1.322 39.429 38.000 0.178 0.000 1.289 168 I HN 0.806 nan 8.210 nan 0.000 0.453 169 N N 5.753 124.578 118.700 0.209 0.000 2.366 169 N HA 0.115 4.994 4.740 0.232 0.000 0.277 169 N C 0.677 176.140 175.510 -0.079 0.000 1.275 169 N CA -0.592 52.561 53.050 0.171 0.000 0.964 169 N CB 0.507 39.028 38.487 0.056 0.000 1.167 169 N HN 0.431 nan 8.380 nan 0.000 0.568 170 L N -0.266 120.607 121.223 -0.583 0.000 2.056 170 L HA -0.066 4.413 4.340 0.232 0.000 0.207 170 L C 1.969 178.709 176.870 -0.215 0.000 1.078 170 L CA 1.761 56.068 54.840 -0.888 0.000 0.749 170 L CB -1.115 40.409 42.059 -0.893 0.000 0.901 170 L HN 0.688 nan 8.230 nan 0.000 0.433 171 S N -0.452 115.177 115.700 -0.119 0.000 2.353 171 S HA -0.229 4.380 4.470 0.232 0.000 0.222 171 S C 1.764 176.391 174.600 0.046 0.000 1.035 171 S CA 1.609 59.794 58.200 -0.024 0.000 1.025 171 S CB -0.619 62.565 63.200 -0.028 0.000 0.902 171 S HN 0.554 nan 8.310 nan 0.000 0.440 172 E N 0.421 120.662 120.200 0.068 0.000 2.153 172 E HA -0.125 4.365 4.350 0.232 0.000 0.194 172 E C 1.748 178.463 176.600 0.192 0.000 0.988 172 E CA 0.989 57.470 56.400 0.135 0.000 0.811 172 E CB -0.275 29.502 29.700 0.127 0.000 0.746 172 E HN 0.517 nan 8.360 nan 0.000 0.466 173 F N 2.071 122.046 119.950 0.043 0.000 2.134 173 F HA -0.198 4.467 4.527 0.232 0.000 0.299 173 F C 2.100 177.946 175.800 0.078 0.000 1.097 173 F CA 1.629 59.679 58.000 0.083 0.000 1.264 173 F CB -0.094 39.008 39.000 0.170 0.000 1.001 173 F HN -0.086 nan 8.300 nan 0.000 0.479 174 Q N -1.210 118.618 119.800 0.046 0.000 2.170 174 Q HA -0.250 4.229 4.340 0.232 0.000 0.203 174 Q C 2.241 178.233 176.000 -0.014 0.000 0.976 174 Q CA 1.641 57.430 55.803 -0.024 0.000 0.858 174 Q CB -0.600 28.171 28.738 0.055 0.000 0.907 174 Q HN 0.642 nan 8.270 nan 0.000 0.433 175 H N -0.029 119.001 119.070 -0.066 0.000 2.321 175 H HA -0.113 4.582 4.556 0.232 0.000 0.300 175 H C 2.009 177.286 175.328 -0.084 0.000 1.087 175 H CA 1.338 57.353 56.048 -0.055 0.000 1.319 175 H CB 0.301 30.049 29.762 -0.023 0.000 1.379 175 H HN 0.077 nan 8.280 nan 0.000 0.501 176 V N 1.080 120.873 119.914 -0.202 0.000 2.287 176 V HA -0.274 3.986 4.120 0.232 0.000 0.248 176 V C 2.628 178.567 176.094 -0.258 0.000 1.053 176 V CA 1.737 63.875 62.300 -0.270 0.000 1.027 176 V CB -0.499 31.170 31.823 -0.257 0.000 0.646 176 V HN 0.320 nan 8.190 nan 0.000 0.447 177 I N 0.962 121.315 120.570 -0.361 0.000 2.286 177 I HA -0.204 4.105 4.170 0.232 0.000 0.248 177 I C 2.688 178.676 176.117 -0.214 0.000 1.115 177 I CA 1.982 63.076 61.300 -0.344 0.000 1.392 177 I CB -0.676 37.035 38.000 -0.482 0.000 1.065 177 I HN 0.468 nan 8.210 nan 0.000 0.418 178 S N 0.061 115.665 115.700 -0.160 0.000 2.423 178 S HA -0.116 4.493 4.470 0.232 0.000 0.231 178 S C 2.150 176.685 174.600 -0.109 0.000 1.014 178 S CA 0.662 58.804 58.200 -0.098 0.000 0.965 178 S CB -0.207 62.980 63.200 -0.022 0.000 0.785 178 S HN 0.307 nan 8.310 nan 0.000 0.495 179 R N 0.884 121.286 120.500 -0.163 0.000 2.173 179 R HA 0.277 4.757 4.340 0.232 0.000 0.208 179 R C 0.499 176.741 176.300 -0.097 0.000 1.035 179 R CA 0.500 56.508 56.100 -0.153 0.000 1.004 179 R CB -0.261 29.884 30.300 -0.257 0.000 0.917 179 R HN 0.467 nan 8.270 nan 0.000 0.462 180 S N 0.881 116.534 115.700 -0.079 0.000 2.718 180 S HA 0.337 4.946 4.470 0.232 0.000 0.294 180 S C -2.139 172.405 174.600 -0.093 0.000 1.157 180 S CA -1.709 56.454 58.200 -0.061 0.000 1.121 180 S CB 1.598 64.827 63.200 0.049 0.000 1.015 180 S HN -0.163 nan 8.310 nan 0.000 0.479 181 P HA -0.135 nan 4.420 nan 0.000 0.216 181 P C 0.857 178.083 177.300 -0.124 0.000 1.154 181 P CA 1.225 64.261 63.100 -0.108 0.000 0.865 181 P CB 0.160 31.805 31.700 -0.091 0.000 0.789 182 D N -1.448 118.852 120.400 -0.166 0.000 2.084 182 D HA -0.123 4.657 4.640 0.232 0.000 0.194 182 D C 1.976 178.163 176.300 -0.189 0.000 0.990 182 D CA 1.128 55.000 54.000 -0.214 0.000 0.826 182 D CB -0.873 39.731 40.800 -0.328 0.000 0.971 182 D HN 0.222 nan 8.370 nan 0.000 0.453 183 F N 1.391 121.268 119.950 -0.122 0.000 2.171 183 F HA -0.162 4.504 4.527 0.231 0.000 0.300 183 F C 2.546 178.209 175.800 -0.228 0.000 1.090 183 F CA 0.733 58.650 58.000 -0.139 0.000 1.293 183 F CB -0.113 38.789 39.000 -0.164 0.000 1.013 183 F HN -0.073 nan 8.300 nan 0.000 0.486 184 A N -0.019 122.712 122.820 -0.148 0.000 1.972 184 A HA -0.235 4.224 4.320 0.232 0.000 0.219 184 A C 2.248 179.658 177.584 -0.290 0.000 1.169 184 A CA 1.909 53.693 52.037 -0.422 0.000 0.635 184 A CB -1.105 17.700 19.000 -0.324 0.000 0.810 184 A HN 0.418 nan 8.150 nan 0.000 0.446 185 S N 0.560 116.195 115.700 -0.107 0.000 2.474 185 S HA -0.147 4.463 4.470 0.232 0.000 0.235 185 S C 1.933 176.585 174.600 0.086 0.000 0.997 185 S CA 1.531 59.720 58.200 -0.018 0.000 0.949 185 S CB -0.871 62.316 63.200 -0.022 0.000 0.766 185 S HN 0.953 nan 8.310 nan 0.000 0.517 186 S N 0.820 116.614 115.700 0.156 0.000 2.442 186 S HA -0.018 4.592 4.470 0.232 0.000 0.236 186 S C 1.437 176.321 174.600 0.474 0.000 1.007 186 S CA 0.513 58.915 58.200 0.337 0.000 0.965 186 S CB -0.879 62.594 63.200 0.454 0.000 0.773 186 S HN 0.432 nan 8.310 nan 0.000 0.504 187 F N 2.330 122.369 119.950 0.149 0.000 2.186 187 F HA 0.193 4.860 4.527 0.234 0.000 0.299 187 F C 2.385 178.179 175.800 -0.009 0.000 1.090 187 F CA 0.321 58.366 58.000 0.076 0.000 1.307 187 F CB -0.677 38.361 39.000 0.064 0.000 1.019 187 F HN 0.273 nan 8.300 nan 0.000 0.489 188 K N -0.011 120.511 120.400 0.202 0.000 2.155 188 K HA -0.060 4.399 4.320 0.232 0.000 0.203 188 K C 2.085 178.718 176.600 0.055 0.000 1.052 188 K CA 1.099 57.435 56.287 0.082 0.000 0.948 188 K CB -0.220 32.320 32.500 0.066 0.000 0.728 188 K HN 0.232 nan 8.250 nan 0.000 0.448 189 I N 0.414 121.050 120.570 0.110 0.000 2.252 189 I HA -0.227 4.083 4.170 0.232 0.000 0.245 189 I C 2.038 178.216 176.117 0.101 0.000 1.102 189 I CA 1.047 62.418 61.300 0.119 0.000 1.385 189 I CB 0.011 38.115 38.000 0.174 0.000 1.064 189 I HN -0.101 nan 8.210 nan 0.000 0.414 190 V N 0.420 120.397 119.914 0.103 0.000 2.949 190 V HA 0.138 4.397 4.120 0.232 0.000 0.245 190 V C 0.890 176.767 176.094 -0.361 0.000 1.086 190 V CA 0.693 63.028 62.300 0.058 0.000 1.097 190 V CB -0.002 31.935 31.823 0.190 0.000 0.762 190 V HN 0.133 nan 8.190 nan 0.000 0.470 191 L N 0.000 120.917 121.223 -0.510 0.000 2.949 191 L HA 0.000 4.479 4.340 0.232 0.000 0.249 191 L CA 0.000 54.195 54.840 -1.076 0.000 0.813 191 L CB 0.000 41.737 42.059 -0.536 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502