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 2jjz_1_C DATA FIRST_RESID 13 DATA SEQUENCE KAFGLLKARQ ERRLAEINRE FLCDQKYSDE ENLPEKLTAF KEKYMEFDLN DATA SEQUENCE NEGEIDLMSL KRMMEKLGVP KTHLEMKKMI SEVTGGVSDT ISYRDFVNMM DATA SEQUENCE LGKRSAVLKL VMMFE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.649 176.600 0.082 0.000 0.988 13 K CA 0.000 56.332 56.287 0.075 0.000 0.838 13 K CB 0.000 32.527 32.500 0.045 0.000 1.064 14 A N 0.758 123.631 122.820 0.088 0.000 1.908 14 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 14 A C 1.985 179.629 177.584 0.099 0.000 1.181 14 A CA 1.802 53.886 52.037 0.079 0.000 0.627 14 A CB -0.904 18.141 19.000 0.075 0.000 0.818 14 A HN 0.402 nan 8.150 nan 0.000 0.445 15 F N 0.854 120.803 119.950 -0.002 0.000 2.192 15 F HA -0.081 4.445 4.527 -0.002 0.000 0.301 15 F C 1.973 177.771 175.800 -0.003 0.000 1.079 15 F CA 1.581 59.580 58.000 -0.002 0.000 1.303 15 F CB -0.166 38.833 39.000 -0.002 0.000 1.024 15 F HN 0.210 nan 8.300 nan 0.000 0.494 16 G N -1.171 107.673 108.800 0.074 0.000 3.575 16 G HA2 0.144 4.103 3.960 -0.002 0.000 0.273 16 G HA3 0.144 4.103 3.960 -0.002 0.000 0.273 16 G C 1.103 175.993 174.900 -0.018 0.000 1.053 16 G CA 0.184 45.287 45.100 0.006 0.000 0.803 16 G HN 0.355 nan 8.290 nan 0.000 0.528 17 L N 0.394 121.601 121.223 -0.028 0.000 2.005 17 L HA 0.152 4.490 4.340 -0.002 0.000 0.207 17 L C 2.568 179.419 176.870 -0.032 0.000 1.072 17 L CA 1.695 56.523 54.840 -0.019 0.000 0.744 17 L CB -0.326 41.725 42.059 -0.013 0.000 0.895 17 L HN 0.195 nan 8.230 nan 0.000 0.433 18 L N -0.712 120.479 121.223 -0.054 0.000 2.083 18 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 18 L C 2.594 179.438 176.870 -0.045 0.000 1.083 18 L CA 1.452 56.263 54.840 -0.048 0.000 0.752 18 L CB -0.670 41.353 42.059 -0.060 0.000 0.899 18 L HN 0.290 nan 8.230 nan 0.000 0.433 19 K N 0.248 120.615 120.400 -0.055 0.000 2.103 19 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 19 K C 2.245 178.829 176.600 -0.026 0.000 1.052 19 K CA 1.083 57.344 56.287 -0.043 0.000 0.945 19 K CB -0.074 32.396 32.500 -0.050 0.000 0.722 19 K HN 0.253 nan 8.250 nan 0.000 0.443 20 A N 1.219 124.028 122.820 -0.019 0.000 1.865 20 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 20 A C 2.033 179.609 177.584 -0.013 0.000 1.191 20 A CA 1.570 53.601 52.037 -0.010 0.000 0.623 20 A CB -0.479 18.520 19.000 -0.001 0.000 0.826 20 A HN 0.248 nan 8.150 nan 0.000 0.444 21 R N -0.945 119.546 120.500 -0.014 0.000 2.096 21 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 21 R C 2.560 178.850 176.300 -0.016 0.000 1.127 21 R CA 1.670 57.763 56.100 -0.013 0.000 0.968 21 R CB -0.271 30.022 30.300 -0.012 0.000 0.861 21 R HN 0.824 nan 8.270 nan 0.000 0.440 22 Q N 0.633 120.420 119.800 -0.021 0.000 2.083 22 Q HA -0.177 4.162 4.340 -0.002 0.000 0.198 22 Q C 2.082 178.055 176.000 -0.045 0.000 0.969 22 Q CA 1.228 57.016 55.803 -0.025 0.000 0.838 22 Q CB 0.070 28.796 28.738 -0.021 0.000 0.900 22 Q HN 0.170 nan 8.270 nan 0.000 0.436 23 E N 0.471 120.646 120.200 -0.042 0.000 2.085 23 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 23 E C 1.969 178.541 176.600 -0.047 0.000 0.994 23 E CA 0.994 57.362 56.400 -0.052 0.000 0.801 23 E CB 0.085 29.767 29.700 -0.030 0.000 0.743 23 E HN 0.267 nan 8.360 nan 0.000 0.453 24 R N 0.392 120.877 120.500 -0.026 0.000 2.096 24 R HA -0.042 4.297 4.340 -0.002 0.000 0.235 24 R C 2.480 178.771 176.300 -0.014 0.000 1.127 24 R CA 0.903 56.995 56.100 -0.014 0.000 0.968 24 R CB -0.628 29.669 30.300 -0.005 0.000 0.861 24 R HN 0.234 nan 8.270 nan 0.000 0.440 25 R N 0.396 120.884 120.500 -0.021 0.000 2.091 25 R HA -0.056 4.282 4.340 -0.002 0.000 0.238 25 R C 2.399 178.684 176.300 -0.025 0.000 1.136 25 R CA 1.218 57.310 56.100 -0.014 0.000 0.959 25 R CB -0.375 29.918 30.300 -0.013 0.000 0.856 25 R HN 0.190 nan 8.270 nan 0.000 0.437 26 L N -0.240 120.917 121.223 -0.109 0.000 2.156 26 L HA -0.047 4.291 4.340 -0.002 0.000 0.208 26 L C 2.637 179.484 176.870 -0.038 0.000 1.095 26 L CA 0.903 55.601 54.840 -0.237 0.000 0.770 26 L CB -0.587 41.113 42.059 -0.597 0.000 0.914 26 L HN 0.225 nan 8.230 nan 0.000 0.439 27 A N -0.188 122.622 122.820 -0.016 0.000 1.930 27 A HA -0.161 4.157 4.320 -0.002 0.000 0.217 27 A C 2.203 179.832 177.584 0.075 0.000 1.175 27 A CA 1.201 53.263 52.037 0.042 0.000 0.627 27 A CB -0.258 18.753 19.000 0.019 0.000 0.815 27 A HN 0.314 nan 8.150 nan 0.000 0.443 28 E N 0.079 120.313 120.200 0.058 0.000 2.110 28 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 28 E C 1.944 178.599 176.600 0.092 0.000 0.988 28 E CA 1.157 57.592 56.400 0.059 0.000 0.804 28 E CB -0.375 29.347 29.700 0.037 0.000 0.745 28 E HN 0.758 nan 8.360 nan 0.000 0.458 29 I N 1.524 122.185 120.570 0.151 0.000 2.252 29 I HA -0.249 3.919 4.170 -0.002 0.000 0.245 29 I C 1.957 178.274 176.117 0.333 0.000 1.102 29 I CA 0.719 62.153 61.300 0.224 0.000 1.385 29 I CB -0.347 37.881 38.000 0.379 0.000 1.064 29 I HN -0.003 nan 8.210 nan 0.000 0.414 30 N N 0.992 119.923 118.700 0.386 0.000 2.094 30 N HA -0.240 4.498 4.740 -0.002 0.000 0.191 30 N C 1.875 177.528 175.510 0.238 0.000 1.023 30 N CA 1.316 54.577 53.050 0.351 0.000 0.857 30 N CB -0.472 38.163 38.487 0.247 0.000 1.013 30 N HN 0.306 nan 8.380 nan 0.000 0.426 31 R N 1.300 121.889 120.500 0.150 0.000 2.091 31 R HA -0.099 4.240 4.340 -0.002 0.000 0.238 31 R C 1.729 178.075 176.300 0.076 0.000 1.136 31 R CA 1.408 57.565 56.100 0.095 0.000 0.959 31 R CB -0.031 30.306 30.300 0.062 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.437 32 E N -0.365 119.861 120.200 0.043 0.000 2.058 32 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 32 E C 1.906 178.479 176.600 -0.045 0.000 0.997 32 E CA 1.575 57.949 56.400 -0.043 0.000 0.801 32 E CB -0.259 29.351 29.700 -0.149 0.000 0.746 32 E HN 0.347 nan 8.360 nan 0.000 0.450 33 F N 0.921 120.910 119.950 0.065 0.000 2.202 33 F HA -0.150 4.376 4.527 -0.002 0.000 0.301 33 F C 2.242 178.097 175.800 0.093 0.000 1.082 33 F CA 0.895 58.942 58.000 0.078 0.000 1.313 33 F CB -0.291 38.696 39.000 -0.022 0.000 1.024 33 F HN -0.024 nan 8.300 nan 0.000 0.495 34 L N -1.625 119.738 121.223 0.233 0.000 2.201 34 L HA -0.221 4.117 4.340 -0.002 0.000 0.212 34 L C 1.644 178.588 176.870 0.123 0.000 1.105 34 L CA 0.676 55.609 54.840 0.154 0.000 0.775 34 L CB -0.538 41.584 42.059 0.105 0.000 0.913 34 L HN 0.208 nan 8.230 nan 0.000 0.440 35 C N -1.203 118.157 119.300 0.100 0.000 2.855 35 C HA 0.149 4.607 4.460 -0.002 0.000 0.279 35 C C 0.831 175.859 174.990 0.063 0.000 1.270 35 C CA -0.914 58.144 59.018 0.066 0.000 1.702 35 C CB -0.879 26.883 27.740 0.037 0.000 1.949 35 C HN 0.283 nan 8.230 nan 0.000 0.618 36 D N 1.077 121.542 120.400 0.109 0.000 2.325 36 D HA 0.111 4.750 4.640 -0.002 0.000 0.251 36 D C 0.999 177.345 176.300 0.077 0.000 1.196 36 D CA 0.313 54.368 54.000 0.092 0.000 0.866 36 D CB 1.019 41.941 40.800 0.202 0.000 1.101 36 D HN 0.286 nan 8.370 nan 0.000 0.476 37 Q N 3.111 122.915 119.800 0.006 0.000 2.197 37 Q HA -0.184 4.155 4.340 -0.002 0.000 0.207 37 Q C 1.631 177.585 176.000 -0.077 0.000 0.984 37 Q CA 1.375 57.166 55.803 -0.020 0.000 0.869 37 Q CB -0.090 28.630 28.738 -0.031 0.000 0.906 37 Q HN 0.499 nan 8.270 nan 0.000 0.426 38 K N -0.616 119.670 120.400 -0.190 0.000 2.211 38 K HA -0.146 4.173 4.320 -0.002 0.000 0.204 38 K C 0.663 176.965 176.600 -0.497 0.000 1.047 38 K CA 1.143 57.181 56.287 -0.414 0.000 0.935 38 K CB 0.014 32.082 32.500 -0.719 0.000 0.728 38 K HN 0.324 nan 8.250 nan 0.000 0.452 39 Y N -0.483 119.861 120.300 0.074 0.000 2.531 39 Y HA 0.057 4.606 4.550 -0.001 0.000 0.249 39 Y C 1.879 177.813 175.900 0.057 0.000 1.168 39 Y CA -0.261 57.885 58.100 0.078 0.000 1.226 39 Y CB 0.174 38.712 38.460 0.130 0.000 1.177 39 Y HN 0.024 nan 8.280 nan 0.000 0.527 40 S N -1.368 114.404 115.700 0.120 0.000 2.500 40 S HA -0.140 4.328 4.470 -0.002 0.000 0.239 40 S C 0.936 175.578 174.600 0.070 0.000 0.989 40 S CA 1.595 59.847 58.200 0.086 0.000 0.951 40 S CB -0.040 63.187 63.200 0.045 0.000 0.759 40 S HN 0.256 nan 8.310 nan 0.000 0.523 41 D N 0.610 121.054 120.400 0.073 0.000 2.433 41 D HA 0.249 4.888 4.640 -0.002 0.000 0.211 41 D C 0.042 176.385 176.300 0.072 0.000 1.114 41 D CA -0.025 54.010 54.000 0.058 0.000 0.837 41 D CB 0.111 40.934 40.800 0.038 0.000 0.984 41 D HN 0.417 nan 8.370 nan 0.000 0.505 42 E N 1.339 121.606 120.200 0.112 0.000 2.417 42 E HA 0.044 4.393 4.350 -0.002 0.000 0.261 42 E C -0.235 176.402 176.600 0.062 0.000 1.000 42 E CA 0.028 56.492 56.400 0.106 0.000 0.919 42 E CB 0.533 30.327 29.700 0.157 0.000 0.955 42 E HN -0.085 nan 8.360 nan 0.000 0.455 43 E N 3.231 123.456 120.200 0.042 0.000 2.354 43 E HA 0.132 4.480 4.350 -0.002 0.000 0.269 43 E C -0.509 176.093 176.600 0.004 0.000 1.036 43 E CA 0.261 56.675 56.400 0.022 0.000 0.876 43 E CB 0.306 30.018 29.700 0.019 0.000 1.009 43 E HN 0.664 nan 8.360 nan 0.000 0.416 44 N N 1.827 120.524 118.700 -0.005 0.000 2.708 44 N HA -0.265 4.474 4.740 -0.002 0.000 0.249 44 N C 0.310 175.787 175.510 -0.055 0.000 1.097 44 N CA 0.327 53.361 53.050 -0.027 0.000 0.710 44 N CB -0.762 37.706 38.487 -0.031 0.000 1.032 44 N HN 0.397 nan 8.380 nan 0.000 0.551 45 L N 0.878 122.079 121.223 -0.038 0.000 2.017 45 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 45 L C -0.696 176.122 176.870 -0.087 0.000 1.073 45 L CA 2.099 56.903 54.840 -0.060 0.000 0.745 45 L CB -0.840 41.218 42.059 -0.001 0.000 0.894 45 L HN 0.089 nan 8.230 nan 0.000 0.432 46 P HA -0.160 nan 4.420 nan 0.000 0.215 46 P C 1.299 178.549 177.300 -0.084 0.000 1.153 46 P CA 1.417 64.491 63.100 -0.043 0.000 0.853 46 P CB 0.061 31.751 31.700 -0.017 0.000 0.788 47 E N -0.132 120.012 120.200 -0.093 0.000 2.051 47 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 47 E C 1.929 178.401 176.600 -0.213 0.000 0.991 47 E CA 1.336 57.669 56.400 -0.113 0.000 0.799 47 E CB -0.548 29.102 29.700 -0.084 0.000 0.748 47 E HN 0.258 nan 8.360 nan 0.000 0.449 48 K N 0.176 120.388 120.400 -0.314 0.000 2.026 48 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 48 K C 2.196 178.137 176.600 -1.097 0.000 1.048 48 K CA 0.991 56.869 56.287 -0.681 0.000 0.929 48 K CB -0.223 31.924 32.500 -0.588 0.000 0.713 48 K HN 0.105 nan 8.250 nan 0.000 0.439 49 L N 0.723 121.594 121.223 -0.587 0.000 2.046 49 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 49 L C 2.444 179.253 176.870 -0.103 0.000 1.077 49 L CA 1.334 56.001 54.840 -0.289 0.000 0.747 49 L CB -0.891 41.121 42.059 -0.078 0.000 0.896 49 L HN 0.239 nan 8.230 nan 0.000 0.432 50 T N 0.039 114.526 114.554 -0.112 0.000 2.684 50 T HA -0.229 4.119 4.350 -0.002 0.000 0.267 50 T C 2.021 176.711 174.700 -0.017 0.000 1.036 50 T CA 1.476 63.554 62.100 -0.037 0.000 1.148 50 T CB -0.303 68.537 68.868 -0.045 0.000 0.863 50 T HN 0.471 nan 8.240 nan 0.000 0.436 51 A N 1.238 123.993 122.820 -0.109 0.000 1.902 51 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 51 A C 1.966 179.671 177.584 0.202 0.000 1.181 51 A CA 1.390 53.417 52.037 -0.018 0.000 0.623 51 A CB -0.900 18.040 19.000 -0.101 0.000 0.818 51 A HN 0.432 nan 8.150 nan 0.000 0.443 52 F N 0.264 120.336 119.950 0.203 0.000 2.134 52 F HA -0.077 4.449 4.527 -0.003 0.000 0.299 52 F C 2.190 178.265 175.800 0.459 0.000 1.097 52 F CA 1.199 59.433 58.000 0.390 0.000 1.264 52 F CB -0.909 38.274 39.000 0.306 0.000 1.001 52 F HN 0.299 nan 8.300 nan 0.000 0.479 53 K N 0.690 121.378 120.400 0.479 0.000 2.026 53 K HA -0.202 4.116 4.320 -0.002 0.000 0.208 53 K C 1.907 178.578 176.600 0.118 0.000 1.048 53 K CA 1.836 58.214 56.287 0.153 0.000 0.929 53 K CB -0.176 32.334 32.500 0.017 0.000 0.713 53 K HN 0.234 nan 8.250 nan 0.000 0.439 54 E N 0.325 120.609 120.200 0.139 0.000 2.051 54 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 54 E C 1.997 178.685 176.600 0.146 0.000 0.991 54 E CA 1.361 57.826 56.400 0.108 0.000 0.799 54 E CB 0.016 29.764 29.700 0.080 0.000 0.748 54 E HN 0.143 nan 8.360 nan 0.000 0.449 55 K N 0.273 120.817 120.400 0.239 0.000 2.063 55 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 55 K C 1.924 178.688 176.600 0.273 0.000 1.048 55 K CA 1.266 57.716 56.287 0.271 0.000 0.928 55 K CB -0.469 32.291 32.500 0.433 0.000 0.713 55 K HN 0.153 nan 8.250 nan 0.000 0.442 56 Y N 0.330 120.648 120.300 0.030 0.000 2.207 56 Y HA -0.154 4.395 4.550 -0.002 0.000 0.287 56 Y C 1.709 177.619 175.900 0.017 0.000 1.156 56 Y CA 1.970 59.951 58.100 -0.198 0.000 1.182 56 Y CB -0.009 38.224 38.460 -0.379 0.000 0.979 56 Y HN 0.057 nan 8.280 nan 0.000 0.521 57 M N -0.403 119.253 119.600 0.094 0.000 2.619 57 M HA -0.104 4.375 4.480 -0.002 0.000 0.251 57 M C 1.414 177.715 176.300 0.001 0.000 1.106 57 M CA 1.037 56.349 55.300 0.020 0.000 1.086 57 M CB -0.030 32.582 32.600 0.020 0.000 1.465 57 M HN 0.282 nan 8.290 nan 0.000 0.506 58 E N -0.028 120.181 120.200 0.014 0.000 2.358 58 E HA -0.007 4.341 4.350 -0.002 0.000 0.195 58 E C -0.044 176.477 176.600 -0.132 0.000 1.010 58 E CA 0.257 56.618 56.400 -0.066 0.000 0.856 58 E CB 0.205 29.842 29.700 -0.105 0.000 0.795 58 E HN 0.286 nan 8.360 nan 0.000 0.504 59 F N 1.463 121.294 119.950 -0.197 0.000 2.444 59 F HA 0.034 4.560 4.527 -0.002 0.000 0.331 59 F C 0.905 176.598 175.800 -0.178 0.000 1.167 59 F CA -0.606 57.270 58.000 -0.206 0.000 1.262 59 F CB 0.361 39.166 39.000 -0.326 0.000 1.196 59 F HN -0.217 nan 8.300 nan 0.000 0.583 60 D N 2.870 123.300 120.400 0.049 0.000 2.402 60 D HA 0.215 4.853 4.640 -0.002 0.000 0.235 60 D C -0.583 175.714 176.300 -0.005 0.000 1.226 60 D CA 0.038 54.041 54.000 0.004 0.000 0.918 60 D CB -0.118 40.680 40.800 -0.003 0.000 1.043 60 D HN 0.302 nan 8.370 nan 0.000 0.506 61 L N 3.078 124.273 121.223 -0.047 0.000 2.418 61 L HA 0.254 4.592 4.340 -0.002 0.000 0.265 61 L C 1.322 178.166 176.870 -0.043 0.000 1.143 61 L CA -1.026 53.763 54.840 -0.084 0.000 0.809 61 L CB 0.580 42.572 42.059 -0.111 0.000 1.124 61 L HN 0.469 nan 8.230 nan 0.000 0.456 62 N N 0.976 119.655 118.700 -0.035 0.000 2.374 62 N HA 0.014 4.752 4.740 -0.002 0.000 0.284 62 N C 0.487 175.991 175.510 -0.009 0.000 1.280 62 N CA -0.405 52.635 53.050 -0.016 0.000 0.963 62 N CB -0.013 38.468 38.487 -0.010 0.000 1.141 62 N HN 0.402 nan 8.380 nan 0.000 0.565 63 N N -0.158 118.540 118.700 -0.003 0.000 2.192 63 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 63 N C 0.241 175.753 175.510 0.003 0.000 1.013 63 N CA 1.165 54.214 53.050 -0.001 0.000 0.863 63 N CB -0.138 38.350 38.487 0.001 0.000 0.990 63 N HN 0.628 nan 8.380 nan 0.000 0.430 64 E N -0.458 119.748 120.200 0.010 0.000 2.465 64 E HA 0.183 4.532 4.350 -0.002 0.000 0.195 64 E C 0.529 177.150 176.600 0.035 0.000 1.028 64 E CA -0.100 56.312 56.400 0.020 0.000 0.899 64 E CB 0.138 29.852 29.700 0.024 0.000 1.032 64 E HN 0.331 nan 8.360 nan 0.000 0.468 65 G N 2.106 110.923 108.800 0.028 0.000 2.212 65 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.255 65 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.255 65 G C -0.113 174.852 174.900 0.108 0.000 1.062 65 G CA 0.336 45.468 45.100 0.052 0.000 0.815 65 G HN 0.272 nan 8.290 nan 0.000 0.497 66 E N -1.305 118.926 120.200 0.050 0.000 2.392 66 E HA 0.587 4.936 4.350 -0.002 0.000 0.269 66 E C -0.129 176.430 176.600 -0.068 0.000 0.924 66 E CA -1.245 55.204 56.400 0.082 0.000 0.784 66 E CB 1.790 31.546 29.700 0.092 0.000 1.292 66 E HN 0.185 nan 8.360 nan 0.000 0.447 67 I N 2.908 123.408 120.570 -0.117 0.000 2.337 67 I HA 0.068 4.236 4.170 -0.002 0.000 0.291 67 I C 0.026 176.085 176.117 -0.096 0.000 1.046 67 I CA -0.067 61.096 61.300 -0.228 0.000 1.324 67 I CB 0.143 37.890 38.000 -0.423 0.000 1.409 67 I HN 0.472 nan 8.210 nan 0.000 0.494 68 D N 5.480 125.840 120.400 -0.067 0.000 2.616 68 D HA 0.130 4.769 4.640 -0.002 0.000 0.260 68 D C 0.789 177.069 176.300 -0.034 0.000 1.158 68 D CA -0.717 53.261 54.000 -0.037 0.000 1.085 68 D CB 0.634 41.422 40.800 -0.020 0.000 1.222 68 D HN 0.243 nan 8.370 nan 0.000 0.626 69 L N -0.251 120.948 121.223 -0.040 0.000 2.012 69 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 69 L C 2.414 179.265 176.870 -0.032 0.000 1.073 69 L CA 2.190 56.991 54.840 -0.064 0.000 0.748 69 L CB -0.966 41.022 42.059 -0.119 0.000 0.891 69 L HN 0.616 nan 8.230 nan 0.000 0.431 70 M N -1.000 118.593 119.600 -0.011 0.000 2.149 70 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 70 M C 2.222 178.536 176.300 0.023 0.000 1.064 70 M CA 2.182 57.487 55.300 0.008 0.000 1.102 70 M CB -0.503 32.103 32.600 0.010 0.000 1.369 70 M HN 0.310 nan 8.290 nan 0.000 0.408 71 S N 0.470 116.188 115.700 0.030 0.000 2.370 71 S HA -0.133 4.336 4.470 -0.002 0.000 0.226 71 S C 1.900 176.601 174.600 0.167 0.000 1.033 71 S CA 1.681 59.937 58.200 0.092 0.000 1.011 71 S CB -0.680 62.551 63.200 0.053 0.000 0.852 71 S HN 0.565 nan 8.310 nan 0.000 0.457 72 L N 1.213 122.503 121.223 0.112 0.000 2.044 72 L HA -0.091 4.248 4.340 -0.002 0.000 0.205 72 L C 2.612 179.524 176.870 0.071 0.000 1.075 72 L CA 1.273 56.189 54.840 0.126 0.000 0.747 72 L CB -0.504 41.590 42.059 0.059 0.000 0.903 72 L HN 0.306 nan 8.230 nan 0.000 0.435 73 K N 0.571 120.990 120.400 0.032 0.000 2.015 73 K HA -0.258 4.060 4.320 -0.002 0.000 0.216 73 K C 2.256 178.868 176.600 0.021 0.000 1.052 73 K CA 1.846 58.146 56.287 0.021 0.000 0.937 73 K CB -0.096 32.414 32.500 0.016 0.000 0.719 73 K HN 0.164 nan 8.250 nan 0.000 0.446 74 R N -0.305 120.207 120.500 0.021 0.000 2.105 74 R HA -0.162 4.176 4.340 -0.002 0.000 0.239 74 R C 2.401 178.686 176.300 -0.024 0.000 1.135 74 R CA 1.777 57.877 56.100 0.000 0.000 0.967 74 R CB -0.322 29.977 30.300 -0.003 0.000 0.861 74 R HN 0.318 nan 8.270 nan 0.000 0.442 75 M N -0.076 119.511 119.600 -0.022 0.000 2.254 75 M HA -0.028 4.451 4.480 -0.002 0.000 0.265 75 M C 1.809 178.085 176.300 -0.040 0.000 1.066 75 M CA 1.538 56.781 55.300 -0.095 0.000 1.123 75 M CB 0.074 32.580 32.600 -0.157 0.000 1.388 75 M HN -0.019 nan 8.290 nan 0.000 0.425 76 M N -0.271 119.333 119.600 0.006 0.000 2.175 76 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 76 M C 1.915 178.218 176.300 0.004 0.000 1.063 76 M CA 1.577 56.884 55.300 0.012 0.000 1.119 76 M CB -1.470 31.142 32.600 0.021 0.000 1.377 76 M HN 0.345 nan 8.290 nan 0.000 0.415 77 E N 0.179 120.379 120.200 0.000 0.000 2.077 77 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 77 E C 2.082 178.677 176.600 -0.009 0.000 0.989 77 E CA 1.183 57.583 56.400 -0.001 0.000 0.800 77 E CB -0.175 29.524 29.700 -0.000 0.000 0.746 77 E HN 0.460 nan 8.360 nan 0.000 0.452 78 K N 1.100 121.486 120.400 -0.024 0.000 2.057 78 K HA -0.123 4.195 4.320 -0.002 0.000 0.207 78 K C 1.643 178.229 176.600 -0.024 0.000 1.049 78 K CA 1.039 57.306 56.287 -0.033 0.000 0.931 78 K CB 0.026 32.488 32.500 -0.063 0.000 0.714 78 K HN 0.123 nan 8.250 nan 0.000 0.440 79 L N 0.328 121.540 121.223 -0.018 0.000 2.629 79 L HA 0.192 4.530 4.340 -0.002 0.000 0.230 79 L C 0.946 177.833 176.870 0.027 0.000 1.151 79 L CA 0.328 55.171 54.840 0.005 0.000 0.924 79 L CB 0.232 42.298 42.059 0.012 0.000 1.137 79 L HN 0.592 nan 8.230 nan 0.000 0.457 80 G N 0.345 109.156 108.800 0.018 0.000 2.168 80 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.263 80 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.263 80 G C 0.269 175.188 174.900 0.031 0.000 0.977 80 G CA 0.234 45.349 45.100 0.025 0.000 0.659 80 G HN 0.174 nan 8.290 nan 0.000 0.533 81 V N 2.996 122.928 119.914 0.029 0.000 2.368 81 V HA 0.395 4.514 4.120 -0.002 0.000 0.266 81 V C -1.307 174.796 176.094 0.015 0.000 1.045 81 V CA -1.426 60.888 62.300 0.023 0.000 0.899 81 V CB 1.213 33.047 31.823 0.017 0.000 1.006 81 V HN 0.246 nan 8.190 nan 0.000 0.470 82 P HA 0.341 nan 4.420 nan 0.000 0.276 82 P C -0.661 176.644 177.300 0.008 0.000 1.243 82 P CA -0.231 62.876 63.100 0.012 0.000 0.768 82 P CB 0.921 32.629 31.700 0.013 0.000 0.856 83 K N 1.449 121.855 120.400 0.010 0.000 2.477 83 K HA 0.467 4.785 4.320 -0.002 0.000 0.255 83 K C 0.278 176.889 176.600 0.019 0.000 0.952 83 K CA -0.478 55.814 56.287 0.008 0.000 0.826 83 K CB 2.405 34.906 32.500 0.003 0.000 1.331 83 K HN 0.464 nan 8.250 nan 0.000 0.437 84 T N -2.715 111.853 114.554 0.024 0.000 2.862 84 T HA 0.161 4.510 4.350 -0.002 0.000 0.276 84 T C 1.343 176.081 174.700 0.063 0.000 0.974 84 T CA -0.151 61.978 62.100 0.050 0.000 0.966 84 T CB 0.927 69.826 68.868 0.051 0.000 1.072 84 T HN 0.694 nan 8.240 nan 0.000 0.538 85 H N -0.229 118.845 119.070 0.006 0.000 2.353 85 H HA -0.056 4.499 4.556 -0.002 0.000 0.298 85 H C 1.833 177.164 175.328 0.006 0.000 1.103 85 H CA 2.114 58.166 56.048 0.007 0.000 1.293 85 H CB -0.194 29.571 29.762 0.006 0.000 1.372 85 H HN 0.451 nan 8.280 nan 0.000 0.501 86 L N 0.649 121.951 121.223 0.132 0.000 2.056 86 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 86 L C 2.003 178.881 176.870 0.013 0.000 1.078 86 L CA 1.787 56.670 54.840 0.071 0.000 0.749 86 L CB -0.454 41.646 42.059 0.069 0.000 0.901 86 L HN 0.338 nan 8.230 nan 0.000 0.433 87 E N -0.891 119.314 120.200 0.008 0.000 2.077 87 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 87 E C 2.183 178.767 176.600 -0.025 0.000 0.989 87 E CA 1.839 58.234 56.400 -0.007 0.000 0.800 87 E CB -0.249 29.448 29.700 -0.005 0.000 0.746 87 E HN 0.512 nan 8.360 nan 0.000 0.452 88 M N 0.430 120.003 119.600 -0.045 0.000 2.132 88 M HA -0.159 4.319 4.480 -0.002 0.000 0.263 88 M C 2.354 178.605 176.300 -0.081 0.000 1.065 88 M CA 1.251 56.513 55.300 -0.064 0.000 1.122 88 M CB -0.138 32.412 32.600 -0.084 0.000 1.365 88 M HN -0.063 nan 8.290 nan 0.000 0.411 89 K N 0.748 121.078 120.400 -0.116 0.000 2.044 89 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 89 K C 1.829 178.406 176.600 -0.039 0.000 1.049 89 K CA 1.599 57.834 56.287 -0.086 0.000 0.927 89 K CB 0.059 32.518 32.500 -0.067 0.000 0.713 89 K HN 0.242 nan 8.250 nan 0.000 0.443 90 K N -0.140 120.244 120.400 -0.027 0.000 2.148 90 K HA -0.074 4.244 4.320 -0.002 0.000 0.204 90 K C 2.092 178.680 176.600 -0.020 0.000 1.050 90 K CA 1.313 57.589 56.287 -0.017 0.000 0.942 90 K CB -0.056 32.437 32.500 -0.011 0.000 0.724 90 K HN 0.168 nan 8.250 nan 0.000 0.446 91 M N 0.519 120.105 119.600 -0.023 0.000 2.149 91 M HA -0.192 4.287 4.480 -0.002 0.000 0.261 91 M C 2.055 178.345 176.300 -0.017 0.000 1.064 91 M CA 1.647 56.936 55.300 -0.019 0.000 1.102 91 M CB -0.306 32.288 32.600 -0.011 0.000 1.369 91 M HN 0.119 nan 8.290 nan 0.000 0.408 92 I N -0.542 120.016 120.570 -0.020 0.000 2.233 92 I HA -0.250 3.918 4.170 -0.002 0.000 0.243 92 I C 2.653 178.762 176.117 -0.012 0.000 1.093 92 I CA 1.559 62.849 61.300 -0.016 0.000 1.380 92 I CB -0.443 37.544 38.000 -0.021 0.000 1.067 92 I HN 0.350 nan 8.210 nan 0.000 0.413 93 S N 0.871 116.563 115.700 -0.013 0.000 2.423 93 S HA -0.206 4.263 4.470 -0.002 0.000 0.231 93 S C 1.780 176.373 174.600 -0.011 0.000 1.014 93 S CA 1.140 59.334 58.200 -0.009 0.000 0.965 93 S CB -0.609 62.587 63.200 -0.007 0.000 0.785 93 S HN 0.679 nan 8.310 nan 0.000 0.495 94 E N 0.918 121.109 120.200 -0.015 0.000 2.208 94 E HA -0.036 4.312 4.350 -0.002 0.000 0.193 94 E C 1.664 178.251 176.600 -0.023 0.000 0.988 94 E CA 1.051 57.440 56.400 -0.019 0.000 0.828 94 E CB -0.364 29.322 29.700 -0.023 0.000 0.763 94 E HN 0.450 nan 8.360 nan 0.000 0.478 95 V N 1.603 121.504 119.914 -0.022 0.000 2.535 95 V HA -0.154 3.964 4.120 -0.002 0.000 0.246 95 V C 2.607 178.692 176.094 -0.015 0.000 1.045 95 V CA 1.922 64.206 62.300 -0.027 0.000 1.058 95 V CB -0.075 31.734 31.823 -0.025 0.000 0.689 95 V HN 0.622 nan 8.190 nan 0.000 0.461 96 T N -2.771 111.780 114.554 -0.005 0.000 3.054 96 T HA 0.232 4.580 4.350 -0.002 0.000 0.259 96 T C 1.610 176.310 174.700 -0.000 0.000 1.092 96 T CA 1.023 63.124 62.100 0.002 0.000 1.121 96 T CB 0.481 69.353 68.868 0.006 0.000 0.912 96 T HN 0.965 nan 8.240 nan 0.000 0.489 97 G N 0.807 109.605 108.800 -0.004 0.000 2.136 97 G HA2 0.121 4.080 3.960 -0.002 0.000 0.242 97 G HA3 0.121 4.080 3.960 -0.002 0.000 0.242 97 G C 1.160 176.058 174.900 -0.002 0.000 0.989 97 G CA 0.406 45.503 45.100 -0.004 0.000 0.682 97 G HN 1.698 nan 8.290 nan 0.000 0.522 98 G N -2.082 106.717 108.800 -0.001 0.000 2.196 98 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.268 98 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.268 98 G C 1.457 176.359 174.900 0.003 0.000 0.975 98 G CA 1.451 46.551 45.100 0.001 0.000 0.648 98 G HN 1.554 nan 8.290 nan 0.000 0.538 99 V N -0.445 119.471 119.914 0.003 0.000 2.490 99 V HA 0.150 4.268 4.120 -0.002 0.000 0.250 99 V C 1.548 177.647 176.094 0.008 0.000 1.061 99 V CA 2.234 64.537 62.300 0.005 0.000 1.064 99 V CB 0.085 31.911 31.823 0.006 0.000 0.670 99 V HN 0.776 nan 8.190 nan 0.000 0.461 100 S N -1.526 114.180 115.700 0.009 0.000 2.595 100 S HA 0.339 4.808 4.470 -0.002 0.000 0.281 100 S C -0.033 174.572 174.600 0.009 0.000 1.117 100 S CA -0.675 57.532 58.200 0.011 0.000 0.873 100 S CB 1.917 65.127 63.200 0.017 0.000 1.108 100 S HN 0.300 nan 8.310 nan 0.000 0.477 101 D N 1.462 121.867 120.400 0.010 0.000 2.349 101 D HA 0.127 4.765 4.640 -0.002 0.000 0.215 101 D C 0.652 176.954 176.300 0.003 0.000 1.016 101 D CA 0.754 54.758 54.000 0.006 0.000 0.870 101 D CB 0.320 41.125 40.800 0.008 0.000 0.917 101 D HN 0.688 nan 8.370 nan 0.000 0.524 102 T N -2.176 112.384 114.554 0.010 0.000 2.906 102 T HA 0.609 4.957 4.350 -0.002 0.000 0.295 102 T C -0.116 174.601 174.700 0.028 0.000 1.075 102 T CA -0.825 61.281 62.100 0.011 0.000 1.005 102 T CB 1.925 70.803 68.868 0.016 0.000 1.136 102 T HN -0.160 nan 8.240 nan 0.000 0.498 103 I N 3.301 123.892 120.570 0.035 0.000 2.291 103 I HA 0.276 4.445 4.170 -0.002 0.000 0.292 103 I C 1.202 177.414 176.117 0.158 0.000 1.064 103 I CA -0.585 60.763 61.300 0.080 0.000 1.269 103 I CB 0.920 38.969 38.000 0.080 0.000 1.418 103 I HN 0.893 nan 8.210 nan 0.000 0.485 104 S N 5.327 121.102 115.700 0.126 0.000 2.596 104 S HA -0.009 4.459 4.470 -0.002 0.000 0.260 104 S C 1.040 175.686 174.600 0.076 0.000 1.336 104 S CA -0.171 58.107 58.200 0.131 0.000 0.993 104 S CB 0.645 63.892 63.200 0.079 0.000 0.923 104 S HN 0.603 nan 8.310 nan 0.000 0.567 105 Y N 1.647 121.778 120.300 -0.280 0.000 2.224 105 Y HA -0.053 4.495 4.550 -0.002 0.000 0.289 105 Y C 2.486 178.319 175.900 -0.110 0.000 1.146 105 Y CA 1.640 59.380 58.100 -0.599 0.000 1.182 105 Y CB -0.371 37.642 38.460 -0.746 0.000 0.983 105 Y HN 0.706 nan 8.280 nan 0.000 0.524 106 R N 0.026 120.500 120.500 -0.043 0.000 2.080 106 R HA -0.186 4.153 4.340 -0.002 0.000 0.236 106 R C 1.805 178.117 176.300 0.021 0.000 1.137 106 R CA 1.754 57.895 56.100 0.068 0.000 0.943 106 R CB -0.461 29.903 30.300 0.107 0.000 0.846 106 R HN 0.340 nan 8.270 nan 0.000 0.431 107 D N 0.013 120.424 120.400 0.017 0.000 2.144 107 D HA -0.172 4.466 4.640 -0.002 0.000 0.199 107 D C 1.560 177.828 176.300 -0.053 0.000 0.984 107 D CA 0.954 54.957 54.000 0.005 0.000 0.834 107 D CB -0.244 40.574 40.800 0.030 0.000 0.955 107 D HN 0.109 nan 8.370 nan 0.000 0.465 108 F N 1.231 121.059 119.950 -0.204 0.000 2.102 108 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 108 F C 2.181 177.711 175.800 -0.451 0.000 1.105 108 F CA 1.017 58.871 58.000 -0.243 0.000 1.239 108 F CB -0.198 38.731 39.000 -0.117 0.000 0.991 108 F HN -0.217 nan 8.300 nan 0.000 0.474 109 V N 0.916 120.508 119.914 -0.536 0.000 2.261 109 V HA -0.335 3.784 4.120 -0.002 0.000 0.246 109 V C 2.223 177.899 176.094 -0.696 0.000 1.047 109 V CA 2.192 63.997 62.300 -0.825 0.000 1.015 109 V CB -0.897 30.217 31.823 -1.183 0.000 0.642 109 V HN 0.363 nan 8.190 nan 0.000 0.446 110 N N -0.232 118.238 118.700 -0.384 0.000 2.192 110 N HA -0.221 4.517 4.740 -0.002 0.000 0.188 110 N C 1.761 177.158 175.510 -0.189 0.000 1.013 110 N CA 1.975 54.948 53.050 -0.129 0.000 0.863 110 N CB -0.387 38.148 38.487 0.079 0.000 0.990 110 N HN 0.545 nan 8.380 nan 0.000 0.430 111 M N -0.149 119.275 119.600 -0.293 0.000 2.077 111 M HA -0.112 4.367 4.480 -0.002 0.000 0.261 111 M C 1.612 177.670 176.300 -0.402 0.000 1.070 111 M CA 1.328 56.443 55.300 -0.308 0.000 1.125 111 M CB 0.016 32.409 32.600 -0.344 0.000 1.339 111 M HN -0.044 nan 8.290 nan 0.000 0.409 112 M N 0.351 119.545 119.600 -0.676 0.000 2.213 112 M HA -0.109 4.370 4.480 -0.002 0.000 0.263 112 M C 1.926 177.957 176.300 -0.449 0.000 1.062 112 M CA 1.512 56.348 55.300 -0.773 0.000 1.105 112 M CB -1.151 30.455 32.600 -1.657 0.000 1.385 112 M HN 0.387 nan 8.290 nan 0.000 0.417 113 L N -1.377 119.625 121.223 -0.368 0.000 2.585 113 L HA 0.199 4.538 4.340 -0.002 0.000 0.226 113 L C 1.309 178.181 176.870 0.003 0.000 1.113 113 L CA -0.494 54.266 54.840 -0.134 0.000 0.876 113 L CB -0.399 41.513 42.059 -0.245 0.000 1.072 113 L HN 0.189 nan 8.230 nan 0.000 0.468 114 G N -0.512 108.261 108.800 -0.045 0.000 2.562 114 G HA2 0.159 4.118 3.960 -0.002 0.000 0.275 114 G HA3 0.159 4.118 3.960 -0.002 0.000 0.275 114 G C 0.593 175.488 174.900 -0.009 0.000 1.196 114 G CA -0.367 44.737 45.100 0.006 0.000 0.908 114 G HN -0.051 nan 8.290 nan 0.000 0.524 115 K N -0.179 120.222 120.400 0.001 0.000 2.356 115 K HA 0.082 4.400 4.320 -0.002 0.000 0.195 115 K C 1.299 177.889 176.600 -0.017 0.000 1.037 115 K CA -0.080 56.204 56.287 -0.005 0.000 1.014 115 K CB 0.213 32.714 32.500 0.002 0.000 0.815 115 K HN 0.375 nan 8.250 nan 0.000 0.507 116 R N 1.857 122.343 120.500 -0.024 0.000 2.811 116 R HA 0.014 4.353 4.340 -0.002 0.000 0.265 116 R C 0.327 176.602 176.300 -0.042 0.000 1.026 116 R CA 0.465 56.546 56.100 -0.032 0.000 1.142 116 R CB 0.364 30.642 30.300 -0.036 0.000 1.027 116 R HN 0.079 nan 8.270 nan 0.000 0.465 117 S N 0.192 115.867 115.700 -0.041 0.000 2.501 117 S HA 0.706 5.175 4.470 -0.002 0.000 0.301 117 S C -0.656 173.911 174.600 -0.055 0.000 1.096 117 S CA -1.012 57.158 58.200 -0.050 0.000 1.063 117 S CB 2.239 65.414 63.200 -0.041 0.000 1.042 117 S HN 0.685 nan 8.310 nan 0.000 0.494 118 A N 2.437 125.216 122.820 -0.069 0.000 2.355 118 A HA 0.712 5.030 4.320 -0.002 0.000 0.324 118 A C 0.912 178.458 177.584 -0.063 0.000 1.117 118 A CA -0.981 51.018 52.037 -0.064 0.000 0.785 118 A CB 0.949 19.904 19.000 -0.075 0.000 1.254 118 A HN 0.853 nan 8.150 nan 0.000 0.453 119 V N 1.543 121.424 119.914 -0.054 0.000 2.278 119 V HA -0.255 3.863 4.120 -0.002 0.000 0.251 119 V C 2.427 178.491 176.094 -0.051 0.000 1.062 119 V CA 2.616 64.881 62.300 -0.060 0.000 1.038 119 V CB -0.962 30.833 31.823 -0.047 0.000 0.646 119 V HN 0.866 nan 8.190 nan 0.000 0.447 120 L N 0.357 121.565 121.223 -0.026 0.000 2.083 120 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 120 L C 2.425 179.296 176.870 0.002 0.000 1.083 120 L CA 2.322 57.172 54.840 0.016 0.000 0.752 120 L CB -0.813 41.273 42.059 0.045 0.000 0.899 120 L HN 0.314 nan 8.230 nan 0.000 0.433 121 K N -0.700 119.662 120.400 -0.063 0.000 2.097 121 K HA -0.161 4.157 4.320 -0.002 0.000 0.206 121 K C 2.026 178.598 176.600 -0.046 0.000 1.049 121 K CA 1.611 57.841 56.287 -0.095 0.000 0.933 121 K CB -0.182 32.232 32.500 -0.142 0.000 0.717 121 K HN 0.446 nan 8.250 nan 0.000 0.442 122 L N 0.369 121.555 121.223 -0.061 0.000 2.056 122 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 122 L C 2.335 179.149 176.870 -0.094 0.000 1.078 122 L CA 0.732 55.519 54.840 -0.088 0.000 0.749 122 L CB -0.382 41.578 42.059 -0.165 0.000 0.901 122 L HN 0.022 nan 8.230 nan 0.000 0.433 123 V N -0.575 119.291 119.914 -0.079 0.000 2.407 123 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 123 V C 2.525 178.696 176.094 0.128 0.000 1.055 123 V CA 1.378 63.680 62.300 0.003 0.000 1.049 123 V CB -0.436 31.394 31.823 0.012 0.000 0.662 123 V HN 0.399 nan 8.190 nan 0.000 0.455 124 M N -1.114 118.557 119.600 0.119 0.000 2.460 124 M HA -0.024 4.454 4.480 -0.002 0.000 0.263 124 M C 1.802 178.192 176.300 0.149 0.000 1.071 124 M CA 1.576 56.969 55.300 0.155 0.000 1.096 124 M CB -0.791 31.890 32.600 0.136 0.000 1.408 124 M HN 0.364 nan 8.290 nan 0.000 0.463 125 M N -2.709 116.986 119.600 0.158 0.000 2.428 125 M HA 0.067 4.545 4.480 -0.002 0.000 0.239 125 M C 1.188 177.637 176.300 0.249 0.000 1.121 125 M CA 0.290 55.695 55.300 0.176 0.000 1.019 125 M CB 0.391 33.073 32.600 0.137 0.000 1.485 125 M HN 0.057 nan 8.290 nan 0.000 0.484 126 F N 0.078 120.044 119.950 0.027 0.000 2.223 126 F HA 0.257 4.783 4.527 -0.002 0.000 0.229 126 F C 1.076 176.886 175.800 0.016 0.000 1.066 126 F CA -0.352 57.660 58.000 0.019 0.000 1.199 126 F CB 0.583 39.593 39.000 0.017 0.000 1.539 126 F HN -0.220 nan 8.300 nan 0.000 0.554 127 E N 0.000 120.375 120.200 0.292 0.000 2.725 127 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 127 E CA 0.000 56.480 56.400 0.133 0.000 0.976 127 E CB 0.000 29.798 29.700 0.164 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440