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 1r9h_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIDITPKKDG GVLKLIKKEG QGVVKPTTGT TVKVHYVGTL ENGTKFDSSR DATA SEQUENCE DRGDQFSFNL GRGNVIKGWD LGVATMTKGE VAEFTIRSDY GYGDAGSPPK DATA SEQUENCE IPGGATLIFE VELFEWSA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.581 176.600 -0.031 0.000 0.988 5 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 5 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 6 I N 1.295 121.843 120.570 -0.037 0.000 2.404 6 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 6 I C -0.417 175.688 176.117 -0.019 0.000 0.992 6 I CA -0.737 60.548 61.300 -0.026 0.000 1.149 6 I CB 1.579 39.563 38.000 -0.028 0.000 1.315 6 I HN 0.528 nan 8.210 nan 0.000 0.446 7 D N 6.837 127.228 120.400 -0.016 0.000 2.343 7 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 7 D C 0.602 176.889 176.300 -0.021 0.000 1.187 7 D CA -0.055 53.932 54.000 -0.022 0.000 0.875 7 D CB 0.995 41.783 40.800 -0.020 0.000 1.136 7 D HN 0.523 nan 8.370 nan 0.000 0.469 8 I N 0.772 121.327 120.570 -0.025 0.000 3.941 8 I HA 0.167 4.337 4.170 -0.000 0.000 0.335 8 I C 0.568 176.660 176.117 -0.041 0.000 1.402 8 I CA -0.588 60.702 61.300 -0.017 0.000 1.112 8 I CB -0.020 37.992 38.000 0.020 0.000 1.043 8 I HN 0.139 nan 8.210 nan 0.000 0.395 9 T N -1.392 113.120 114.554 -0.069 0.000 2.899 9 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 9 T C -1.502 173.198 174.700 0.001 0.000 1.033 9 T CA -1.199 60.866 62.100 -0.057 0.000 1.084 9 T CB 1.051 69.866 68.868 -0.088 0.000 0.979 9 T HN -0.079 nan 8.240 nan 0.000 0.532 10 P HA -0.120 nan 4.420 nan 0.000 0.216 10 P C 1.127 178.443 177.300 0.026 0.000 1.157 10 P CA 1.259 64.377 63.100 0.030 0.000 0.880 10 P CB 0.119 31.846 31.700 0.045 0.000 0.791 11 K N -1.544 118.878 120.400 0.037 0.000 2.373 11 K HA 0.162 4.482 4.320 -0.000 0.000 0.202 11 K C -0.028 176.587 176.600 0.024 0.000 1.025 11 K CA -0.233 56.072 56.287 0.030 0.000 1.115 11 K CB 0.102 32.623 32.500 0.036 0.000 0.858 11 K HN 0.138 nan 8.250 nan 0.000 0.525 12 K N 1.978 122.388 120.400 0.017 0.000 3.619 12 K HA -0.153 4.167 4.320 -0.000 0.000 0.275 12 K C -0.370 176.240 176.600 0.017 0.000 0.993 12 K CA 0.891 57.182 56.287 0.006 0.000 0.787 12 K CB -1.111 31.391 32.500 0.004 0.000 1.431 12 K HN 0.372 nan 8.250 nan 0.000 0.451 13 D N -0.689 119.730 120.400 0.031 0.000 2.328 13 D HA 0.128 4.767 4.640 -0.000 0.000 0.221 13 D C 1.191 177.518 176.300 0.046 0.000 1.072 13 D CA 0.510 54.542 54.000 0.055 0.000 0.850 13 D CB 0.370 41.235 40.800 0.108 0.000 0.922 13 D HN 0.523 nan 8.370 nan 0.000 0.516 14 G N -0.487 108.318 108.800 0.008 0.000 2.184 14 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 14 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 14 G C 1.209 176.100 174.900 -0.015 0.000 0.975 14 G CA 0.291 45.391 45.100 0.001 0.000 0.642 14 G HN 0.666 nan 8.290 nan 0.000 0.536 15 G N -1.068 107.696 108.800 -0.060 0.000 2.448 15 G HA2 0.337 4.297 3.960 -0.000 0.000 0.218 15 G HA3 0.337 4.297 3.960 -0.000 0.000 0.218 15 G C 0.478 175.183 174.900 -0.325 0.000 1.135 15 G CA 1.373 46.390 45.100 -0.138 0.000 0.784 15 G HN 1.241 nan 8.290 nan 0.000 0.543 16 V N 1.207 120.915 119.914 -0.344 0.000 2.532 16 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 16 V C -0.654 175.407 176.094 -0.054 0.000 1.036 16 V CA -0.696 61.485 62.300 -0.199 0.000 0.876 16 V CB 1.734 33.370 31.823 -0.313 0.000 1.012 16 V HN 0.105 nan 8.190 nan 0.000 0.432 17 L N 3.977 125.216 121.223 0.027 0.000 2.325 17 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 17 L C -0.211 176.683 176.870 0.039 0.000 1.023 17 L CA -0.637 54.217 54.840 0.023 0.000 0.811 17 L CB 2.013 44.078 42.059 0.010 0.000 1.249 17 L HN 0.548 nan 8.230 nan 0.000 0.431 18 K N 2.777 123.157 120.400 -0.032 0.000 2.378 18 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 18 K C -1.908 174.573 176.600 -0.197 0.000 0.931 18 K CA -0.729 55.442 56.287 -0.192 0.000 0.794 18 K CB 2.299 34.708 32.500 -0.152 0.000 1.181 18 K HN 0.396 nan 8.250 nan 0.000 0.425 19 L N 6.118 127.175 121.223 -0.276 0.000 2.372 19 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 19 L C -1.199 175.539 176.870 -0.220 0.000 0.988 19 L CA -0.442 54.287 54.840 -0.186 0.000 0.833 19 L CB 1.318 43.300 42.059 -0.129 0.000 1.236 19 L HN 0.650 nan 8.230 nan 0.000 0.410 20 I N 5.870 126.342 120.570 -0.164 0.000 2.416 20 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 20 I C 0.853 176.908 176.117 -0.103 0.000 1.051 20 I CA -0.303 60.911 61.300 -0.144 0.000 1.375 20 I CB 0.729 38.668 38.000 -0.100 0.000 1.407 20 I HN 0.629 nan 8.210 nan 0.000 0.516 21 K N 4.828 125.168 120.400 -0.099 0.000 2.276 21 K HA 0.149 4.468 4.320 -0.000 0.000 0.198 21 K C 0.425 176.996 176.600 -0.049 0.000 1.052 21 K CA 0.690 56.937 56.287 -0.067 0.000 0.984 21 K CB 0.288 32.751 32.500 -0.061 0.000 0.836 21 K HN 0.465 nan 8.250 nan 0.000 0.490 22 K N 1.673 122.042 120.400 -0.052 0.000 2.615 22 K HA 0.147 4.466 4.320 -0.000 0.000 0.249 22 K C -1.229 175.349 176.600 -0.037 0.000 0.977 22 K CA -0.152 56.113 56.287 -0.037 0.000 0.833 22 K CB 1.614 34.096 32.500 -0.031 0.000 1.208 22 K HN -0.123 nan 8.250 nan 0.000 0.443 23 E N 1.730 121.913 120.200 -0.027 0.000 2.392 23 E HA 0.094 4.444 4.350 -0.000 0.000 0.264 23 E C 0.505 177.099 176.600 -0.009 0.000 1.024 23 E CA -0.082 56.307 56.400 -0.019 0.000 0.903 23 E CB 0.943 30.635 29.700 -0.014 0.000 0.963 23 E HN 0.715 nan 8.360 nan 0.000 0.432 24 G N 1.414 110.215 108.800 0.002 0.000 2.510 24 G HA2 0.165 4.124 3.960 -0.000 0.000 0.280 24 G HA3 0.165 4.124 3.960 -0.000 0.000 0.280 24 G C -0.691 174.224 174.900 0.025 0.000 1.386 24 G CA -0.479 44.631 45.100 0.018 0.000 1.047 24 G HN 0.557 nan 8.290 nan 0.000 0.527 25 Q N -0.791 119.031 119.800 0.037 0.000 2.271 25 Q HA 0.560 4.900 4.340 -0.000 0.000 0.258 25 Q C 0.356 176.383 176.000 0.044 0.000 0.936 25 Q CA -0.304 55.517 55.803 0.030 0.000 0.909 25 Q CB 1.524 30.273 28.738 0.017 0.000 1.253 25 Q HN 1.553 nan 8.270 nan 0.000 0.440 26 G N 0.799 109.619 108.800 0.034 0.000 2.593 26 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 26 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 26 G C 0.355 175.284 174.900 0.049 0.000 1.312 26 G CA 0.232 45.356 45.100 0.040 0.000 0.896 26 G HN 1.442 nan 8.290 nan 0.000 0.574 27 V N -3.288 116.661 119.914 0.057 0.000 3.485 27 V HA 0.553 4.673 4.120 -0.000 0.000 0.280 27 V C 1.136 177.274 176.094 0.072 0.000 1.495 27 V CA 0.869 63.200 62.300 0.051 0.000 1.018 27 V CB 0.188 32.031 31.823 0.033 0.000 0.818 27 V HN 1.234 nan 8.190 nan 0.000 0.436 28 V N 2.716 122.700 119.914 0.117 0.000 2.655 28 V HA 0.305 4.425 4.120 -0.000 0.000 0.300 28 V C 0.223 176.448 176.094 0.218 0.000 1.044 28 V CA 0.422 62.825 62.300 0.171 0.000 1.095 28 V CB 0.507 32.469 31.823 0.231 0.000 0.952 28 V HN 0.570 nan 8.190 nan 0.000 0.485 29 K N 5.612 126.043 120.400 0.052 0.000 2.395 29 K HA 0.553 4.873 4.320 -0.000 0.000 0.247 29 K C -2.723 173.517 176.600 -0.600 0.000 0.973 29 K CA -1.834 54.298 56.287 -0.257 0.000 0.828 29 K CB 2.161 34.545 32.500 -0.193 0.000 1.272 29 K HN 0.400 nan 8.250 nan 0.000 0.439 30 P HA 0.022 nan 4.420 nan 0.000 0.275 30 P C -0.708 176.252 177.300 -0.566 0.000 1.228 30 P CA -0.102 62.201 63.100 -1.329 0.000 0.786 30 P CB 0.930 31.731 31.700 -1.499 0.000 0.927 31 T N -1.889 112.445 114.554 -0.366 0.000 2.888 31 T HA 0.365 4.714 4.350 -0.000 0.000 0.288 31 T C 0.006 174.619 174.700 -0.145 0.000 1.063 31 T CA -0.704 61.280 62.100 -0.195 0.000 1.010 31 T CB 0.129 68.932 68.868 -0.109 0.000 1.214 31 T HN 0.223 nan 8.240 nan 0.000 0.533 32 T N 1.202 115.703 114.554 -0.089 0.000 2.908 32 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 32 T C 1.529 176.202 174.700 -0.045 0.000 1.019 32 T CA 1.209 63.275 62.100 -0.057 0.000 1.152 32 T CB -0.146 68.703 68.868 -0.032 0.000 0.966 32 T HN 1.532 nan 8.240 nan 0.000 0.540 33 G N 2.657 111.434 108.800 -0.039 0.000 2.218 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 33 G C 0.376 175.261 174.900 -0.026 0.000 0.994 33 G CA 0.038 45.124 45.100 -0.024 0.000 0.637 33 G HN 1.116 nan 8.290 nan 0.000 0.505 34 T N -0.937 113.585 114.554 -0.054 0.000 2.918 34 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 34 T C -0.097 174.549 174.700 -0.091 0.000 1.001 34 T CA 0.379 62.459 62.100 -0.033 0.000 1.041 34 T CB 2.151 70.998 68.868 -0.036 0.000 1.028 34 T HN 0.309 nan 8.240 nan 0.000 0.511 35 T N 2.339 116.864 114.554 -0.048 0.000 2.772 35 T HA 0.544 4.893 4.350 -0.000 0.000 0.288 35 T C 0.273 174.913 174.700 -0.101 0.000 0.994 35 T CA -0.704 61.324 62.100 -0.120 0.000 0.951 35 T CB 0.605 69.435 68.868 -0.063 0.000 0.933 35 T HN 0.848 nan 8.240 nan 0.000 0.447 36 V N 1.544 121.278 119.914 -0.301 0.000 2.716 36 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 36 V C -0.439 175.584 176.094 -0.119 0.000 1.053 36 V CA -0.976 61.218 62.300 -0.176 0.000 0.984 36 V CB 1.290 32.899 31.823 -0.356 0.000 1.021 36 V HN 0.688 nan 8.190 nan 0.000 0.467 37 K N 2.931 123.377 120.400 0.076 0.000 2.413 37 K HA 0.766 5.086 4.320 -0.000 0.000 0.257 37 K C -0.908 175.891 176.600 0.331 0.000 0.946 37 K CA -0.572 55.804 56.287 0.149 0.000 0.823 37 K CB 2.101 34.672 32.500 0.118 0.000 1.109 37 K HN 0.950 nan 8.250 nan 0.000 0.427 38 V N -1.192 118.975 119.914 0.422 0.000 3.182 38 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 38 V C -1.200 175.272 176.094 0.629 0.000 1.240 38 V CA -0.858 61.768 62.300 0.545 0.000 1.063 38 V CB 2.246 34.355 31.823 0.476 0.000 1.076 38 V HN 0.726 nan 8.190 nan 0.000 0.446 39 H N 0.912 120.375 119.070 0.655 0.000 2.637 39 H HA 0.821 5.377 4.556 -0.000 0.000 0.363 39 H C -1.420 174.217 175.328 0.514 0.000 1.131 39 H CA -0.084 56.297 56.048 0.555 0.000 1.183 39 H CB 1.868 31.956 29.762 0.544 0.000 1.637 39 H HN 0.945 nan 8.280 nan 0.000 0.531 40 Y N -0.368 120.243 120.300 0.518 0.000 2.638 40 Y HA 0.642 5.192 4.550 -0.000 0.000 0.335 40 Y C -2.011 174.077 175.900 0.314 0.000 1.155 40 Y CA -0.984 57.380 58.100 0.439 0.000 1.046 40 Y CB 0.694 39.558 38.460 0.674 0.000 1.303 40 Y HN 0.224 nan 8.280 nan 0.000 0.460 41 V N 1.459 121.589 119.914 0.360 0.000 2.733 41 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 41 V C -0.217 175.933 176.094 0.093 0.000 1.084 41 V CA -0.333 62.018 62.300 0.084 0.000 0.905 41 V CB 1.779 33.593 31.823 -0.013 0.000 1.010 41 V HN 1.232 nan 8.190 nan 0.000 0.424 42 G N 2.006 110.619 108.800 -0.313 0.000 2.530 42 G HA2 0.765 4.725 3.960 -0.000 0.000 0.316 42 G HA3 0.765 4.725 3.960 -0.000 0.000 0.316 42 G C -0.437 173.616 174.900 -1.411 0.000 1.298 42 G CA -0.222 44.204 45.100 -1.123 0.000 0.948 42 G HN 0.869 nan 8.290 nan 0.000 0.486 43 T N -0.355 113.729 114.554 -0.783 0.000 2.883 43 T HA 0.698 5.048 4.350 -0.000 0.000 0.296 43 T C 0.018 174.785 174.700 0.111 0.000 1.117 43 T CA -0.841 61.072 62.100 -0.312 0.000 1.006 43 T CB 1.295 70.067 68.868 -0.159 0.000 1.191 43 T HN 0.342 nan 8.240 nan 0.000 0.508 44 L N 1.035 122.376 121.223 0.197 0.000 2.479 44 L HA 0.411 4.751 4.340 -0.000 0.000 0.249 44 L C 2.046 178.969 176.870 0.089 0.000 1.178 44 L CA -0.753 54.191 54.840 0.173 0.000 0.811 44 L CB 0.274 42.414 42.059 0.134 0.000 1.187 44 L HN 0.869 nan 8.230 nan 0.000 0.480 45 E N 0.675 120.920 120.200 0.075 0.000 2.209 45 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 45 E C 1.084 177.705 176.600 0.036 0.000 0.993 45 E CA 1.380 57.812 56.400 0.053 0.000 0.819 45 E CB -0.126 29.604 29.700 0.049 0.000 0.745 45 E HN 0.624 nan 8.360 nan 0.000 0.477 46 N N -0.525 118.197 118.700 0.036 0.000 2.398 46 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 46 N C 1.071 176.592 175.510 0.018 0.000 1.122 46 N CA 0.893 53.957 53.050 0.024 0.000 0.866 46 N CB 0.686 39.187 38.487 0.023 0.000 0.970 46 N HN 0.162 nan 8.380 nan 0.000 0.462 47 G N -1.364 107.446 108.800 0.018 0.000 2.194 47 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.236 47 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.236 47 G C -0.011 174.887 174.900 -0.004 0.000 0.987 47 G CA 0.203 45.303 45.100 0.000 0.000 0.635 47 G HN 0.420 nan 8.290 nan 0.000 0.520 48 T N 1.720 116.287 114.554 0.022 0.000 2.793 48 T HA 0.354 4.703 4.350 -0.000 0.000 0.289 48 T C 0.503 175.216 174.700 0.020 0.000 0.956 48 T CA 0.778 62.897 62.100 0.031 0.000 1.177 48 T CB 1.071 69.976 68.868 0.062 0.000 0.897 48 T HN 0.535 nan 8.240 nan 0.000 0.533 49 K N 3.001 123.378 120.400 -0.038 0.000 2.276 49 K HA 0.269 4.589 4.320 -0.000 0.000 0.283 49 K C 0.379 176.938 176.600 -0.068 0.000 1.044 49 K CA -0.531 55.667 56.287 -0.148 0.000 0.944 49 K CB 0.261 32.675 32.500 -0.142 0.000 1.012 49 K HN 0.629 nan 8.250 nan 0.000 0.472 50 F N 0.321 120.245 119.950 -0.044 0.000 2.746 50 F HA 0.473 5.000 4.527 -0.000 0.000 0.313 50 F C -0.372 175.425 175.800 -0.006 0.000 1.095 50 F CA -0.771 57.207 58.000 -0.036 0.000 1.224 50 F CB 0.524 39.492 39.000 -0.053 0.000 1.060 50 F HN 0.386 nan 8.300 nan 0.000 0.584 51 D N -0.294 119.970 120.400 -0.227 0.000 2.685 51 D HA 0.467 5.107 4.640 -0.000 0.000 0.236 51 D C -1.620 174.596 176.300 -0.140 0.000 1.233 51 D CA -0.185 53.810 54.000 -0.010 0.000 0.760 51 D CB 2.221 43.216 40.800 0.325 0.000 1.410 51 D HN 0.016 nan 8.370 nan 0.000 0.439 52 S N 0.393 115.975 115.700 -0.198 0.000 2.582 52 S HA 0.341 4.811 4.470 -0.000 0.000 0.287 52 S C 0.480 174.833 174.600 -0.413 0.000 1.146 52 S CA 0.196 58.160 58.200 -0.393 0.000 0.941 52 S CB 0.621 63.688 63.200 -0.223 0.000 1.115 52 S HN 0.470 nan 8.310 nan 0.000 0.458 53 S N 4.639 119.952 115.700 -0.644 0.000 2.436 53 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 53 S C 1.636 176.254 174.600 0.029 0.000 1.014 53 S CA 0.130 58.231 58.200 -0.165 0.000 0.950 53 S CB -0.289 62.967 63.200 0.093 0.000 0.784 53 S HN 0.754 nan 8.310 nan 0.000 0.504 54 R N 1.382 121.790 120.500 -0.153 0.000 2.096 54 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 54 R C 1.496 177.717 176.300 -0.132 0.000 1.127 54 R CA 1.555 57.478 56.100 -0.295 0.000 0.968 54 R CB -0.417 29.684 30.300 -0.332 0.000 0.861 54 R HN 0.405 nan 8.270 nan 0.000 0.440 55 D N 0.126 120.462 120.400 -0.106 0.000 2.219 55 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 55 D C 1.704 177.988 176.300 -0.027 0.000 0.970 55 D CA 0.995 54.956 54.000 -0.065 0.000 0.851 55 D CB -0.010 40.749 40.800 -0.068 0.000 0.943 55 D HN 0.175 nan 8.370 nan 0.000 0.488 56 R N -0.480 120.015 120.500 -0.008 0.000 2.240 56 R HA 0.126 4.466 4.340 -0.000 0.000 0.203 56 R C 1.335 177.669 176.300 0.057 0.000 1.011 56 R CA 0.659 56.776 56.100 0.030 0.000 1.007 56 R CB 0.263 30.593 30.300 0.049 0.000 0.911 56 R HN 0.142 nan 8.270 nan 0.000 0.468 57 G N 1.766 110.610 108.800 0.072 0.000 2.155 57 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.257 57 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.257 57 G C -0.743 174.248 174.900 0.153 0.000 0.983 57 G CA 0.447 45.605 45.100 0.097 0.000 0.676 57 G HN 0.304 nan 8.290 nan 0.000 0.528 58 D N 0.167 120.688 120.400 0.201 0.000 2.757 58 D HA 0.420 5.059 4.640 -0.000 0.000 0.249 58 D C 0.365 176.753 176.300 0.147 0.000 1.168 58 D CA -0.402 53.687 54.000 0.147 0.000 0.870 58 D CB 1.030 41.903 40.800 0.121 0.000 1.411 58 D HN 0.392 nan 8.370 nan 0.000 0.525 59 Q N 0.701 120.453 119.800 -0.080 0.000 2.392 59 Q HA 0.199 4.539 4.340 -0.000 0.000 0.262 59 Q C -0.485 175.623 176.000 0.180 0.000 1.003 59 Q CA -0.051 55.623 55.803 -0.214 0.000 0.888 59 Q CB 0.921 29.453 28.738 -0.344 0.000 1.260 59 Q HN 0.382 nan 8.270 nan 0.000 0.435 60 F N 1.317 121.389 119.950 0.203 0.000 2.410 60 F HA 0.297 4.824 4.527 -0.000 0.000 0.349 60 F C -0.603 175.398 175.800 0.335 0.000 1.117 60 F CA -0.395 57.806 58.000 0.335 0.000 1.104 60 F CB 1.100 40.449 39.000 0.580 0.000 1.122 60 F HN 0.282 nan 8.300 nan 0.000 0.483 61 S N 6.862 122.351 115.700 -0.352 0.000 2.503 61 S HA 0.796 5.266 4.470 -0.000 0.000 0.301 61 S C -1.219 173.088 174.600 -0.489 0.000 1.087 61 S CA -0.455 57.553 58.200 -0.320 0.000 1.042 61 S CB 1.296 64.416 63.200 -0.134 0.000 1.043 61 S HN 0.588 nan 8.310 nan 0.000 0.489 62 F N -0.172 119.520 119.950 -0.429 0.000 2.693 62 F HA 0.576 5.103 4.527 -0.000 0.000 0.309 62 F C -1.358 174.370 175.800 -0.121 0.000 1.129 62 F CA -1.182 56.635 58.000 -0.306 0.000 0.948 62 F CB 0.879 39.676 39.000 -0.338 0.000 1.315 62 F HN 0.278 nan 8.300 nan 0.000 0.447 63 N N 2.893 121.626 118.700 0.053 0.000 2.408 63 N HA 0.287 5.026 4.740 -0.000 0.000 0.257 63 N C -0.831 174.719 175.510 0.067 0.000 1.064 63 N CA -0.317 52.716 53.050 -0.029 0.000 0.952 63 N CB 1.660 40.160 38.487 0.021 0.000 1.093 63 N HN 0.756 nan 8.380 nan 0.000 0.490 64 L N 1.691 122.833 121.223 -0.134 0.000 2.456 64 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 64 L C 1.323 178.218 176.870 0.042 0.000 1.189 64 L CA 0.871 55.703 54.840 -0.014 0.000 0.846 64 L CB 0.125 42.064 42.059 -0.200 0.000 1.111 64 L HN 0.861 nan 8.230 nan 0.000 0.475 65 G N 3.937 112.795 108.800 0.096 0.000 2.160 65 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 65 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 65 G C 0.795 175.719 174.900 0.040 0.000 1.008 65 G CA 0.584 45.711 45.100 0.046 0.000 0.724 65 G HN 0.679 nan 8.290 nan 0.000 0.514 66 R N -0.379 120.159 120.500 0.063 0.000 2.476 66 R HA 0.396 4.736 4.340 -0.000 0.000 0.276 66 R C 1.586 177.905 176.300 0.030 0.000 0.941 66 R CA 0.427 56.551 56.100 0.041 0.000 1.088 66 R CB 0.596 30.923 30.300 0.046 0.000 1.216 66 R HN 1.352 nan 8.270 nan 0.000 0.533 67 G N 2.206 111.023 108.800 0.029 0.000 2.160 67 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 67 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 67 G C 0.456 175.345 174.900 -0.019 0.000 1.022 67 G CA 0.202 45.297 45.100 -0.007 0.000 0.741 67 G HN 0.277 nan 8.290 nan 0.000 0.508 68 N N -0.645 118.060 118.700 0.008 0.000 2.463 68 N HA 0.144 4.884 4.740 -0.000 0.000 0.181 68 N C 1.132 176.572 175.510 -0.117 0.000 1.078 68 N CA 1.415 54.464 53.050 -0.003 0.000 0.902 68 N CB 0.594 39.136 38.487 0.092 0.000 0.970 68 N HN 1.028 nan 8.380 nan 0.000 0.451 69 V N -1.761 118.026 119.914 -0.212 0.000 3.167 69 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 69 V C 0.452 176.353 176.094 -0.322 0.000 1.207 69 V CA -1.599 60.457 62.300 -0.407 0.000 1.059 69 V CB 1.489 32.885 31.823 -0.711 0.000 1.079 69 V HN 0.026 nan 8.190 nan 0.000 0.446 70 I N -0.969 119.331 120.570 -0.450 0.000 2.948 70 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 70 I C 1.422 177.441 176.117 -0.164 0.000 1.226 70 I CA -0.134 60.949 61.300 -0.361 0.000 1.413 70 I CB 0.064 37.754 38.000 -0.518 0.000 1.352 70 I HN 0.733 nan 8.210 nan 0.000 0.597 71 K N 3.728 124.070 120.400 -0.097 0.000 2.113 71 K HA -0.137 4.182 4.320 -0.000 0.000 0.208 71 K C 2.010 178.683 176.600 0.122 0.000 1.047 71 K CA 1.807 58.106 56.287 0.020 0.000 0.928 71 K CB -0.575 31.924 32.500 -0.002 0.000 0.716 71 K HN 0.990 nan 8.250 nan 0.000 0.446 72 G N 0.201 109.086 108.800 0.142 0.000 2.448 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 72 G C 0.879 175.722 174.900 -0.095 0.000 1.127 72 G CA 0.470 45.609 45.100 0.064 0.000 0.766 72 G HN 0.290 nan 8.290 nan 0.000 0.552 73 W N 0.879 121.964 121.300 -0.358 0.000 2.441 73 W HA 0.154 4.814 4.660 -0.000 0.000 0.302 73 W C 2.187 178.543 176.519 -0.273 0.000 1.191 73 W CA 0.874 57.948 57.345 -0.452 0.000 1.327 73 W CB -0.162 28.969 29.460 -0.549 0.000 1.128 73 W HN 0.095 nan 8.180 nan 0.000 0.522 74 D N -0.192 120.246 120.400 0.063 0.000 2.149 74 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 74 D C 2.115 178.404 176.300 -0.019 0.000 0.990 74 D CA 1.209 55.253 54.000 0.073 0.000 0.839 74 D CB -0.514 40.325 40.800 0.064 0.000 0.948 74 D HN 0.063 nan 8.370 nan 0.000 0.460 75 L N 0.405 121.596 121.223 -0.054 0.000 2.044 75 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 75 L C 2.224 178.995 176.870 -0.166 0.000 1.075 75 L CA 2.026 56.820 54.840 -0.077 0.000 0.747 75 L CB -0.873 41.158 42.059 -0.046 0.000 0.903 75 L HN 0.040 nan 8.230 nan 0.000 0.435 76 G N -1.198 107.377 108.800 -0.375 0.000 2.404 76 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 76 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 76 G C 1.503 176.154 174.900 -0.414 0.000 1.174 76 G CA 0.975 45.697 45.100 -0.631 0.000 0.780 76 G HN 0.304 nan 8.290 nan 0.000 0.537 77 V N 1.629 121.283 119.914 -0.434 0.000 2.490 77 V HA -0.096 4.023 4.120 -0.000 0.000 0.250 77 V C 3.203 179.191 176.094 -0.176 0.000 1.061 77 V CA 1.707 63.867 62.300 -0.233 0.000 1.064 77 V CB -0.673 31.081 31.823 -0.116 0.000 0.670 77 V HN 0.454 nan 8.190 nan 0.000 0.461 78 A N 0.427 123.152 122.820 -0.158 0.000 2.216 78 A HA -0.127 4.192 4.320 -0.000 0.000 0.214 78 A C 2.235 179.742 177.584 -0.129 0.000 1.160 78 A CA 1.772 53.712 52.037 -0.163 0.000 0.725 78 A CB -0.602 18.328 19.000 -0.116 0.000 0.784 78 A HN 0.649 nan 8.150 nan 0.000 0.472 79 T N -3.690 110.820 114.554 -0.073 0.000 3.069 79 T HA 0.464 4.814 4.350 -0.000 0.000 0.252 79 T C 0.538 175.229 174.700 -0.015 0.000 1.053 79 T CA -0.242 61.843 62.100 -0.025 0.000 0.964 79 T CB -0.314 68.575 68.868 0.036 0.000 1.005 79 T HN 0.275 nan 8.240 nan 0.000 0.532 80 M N 2.840 122.418 119.600 -0.038 0.000 2.342 80 M HA 0.454 4.934 4.480 -0.000 0.000 0.332 80 M C 0.375 176.652 176.300 -0.038 0.000 1.166 80 M CA -0.708 54.581 55.300 -0.017 0.000 1.086 80 M CB 1.720 34.326 32.600 0.010 0.000 1.541 80 M HN 0.232 nan 8.290 nan 0.000 0.462 81 T N -1.516 113.062 114.554 0.041 0.000 2.948 81 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 81 T C -0.314 174.527 174.700 0.235 0.000 1.019 81 T CA -1.197 60.988 62.100 0.143 0.000 1.013 81 T CB 1.316 70.247 68.868 0.105 0.000 1.117 81 T HN 0.630 nan 8.240 nan 0.000 0.533 82 K N 0.140 120.756 120.400 0.360 0.000 2.472 82 K HA 0.333 4.652 4.320 -0.000 0.000 0.280 82 K C 1.378 178.032 176.600 0.091 0.000 1.028 82 K CA 1.190 57.624 56.287 0.244 0.000 1.045 82 K CB -0.611 31.908 32.500 0.031 0.000 0.902 82 K HN 1.085 nan 8.250 nan 0.000 0.478 83 G N 2.753 111.575 108.800 0.036 0.000 2.199 83 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 83 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 83 G C 0.023 174.889 174.900 -0.057 0.000 0.982 83 G CA 0.399 45.478 45.100 -0.035 0.000 0.632 83 G HN 0.713 nan 8.290 nan 0.000 0.529 84 E N 0.208 120.392 120.200 -0.025 0.000 2.398 84 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 84 E C -0.277 176.283 176.600 -0.067 0.000 1.046 84 E CA -0.292 56.087 56.400 -0.034 0.000 0.908 84 E CB 0.831 30.526 29.700 -0.009 0.000 0.963 84 E HN 0.197 nan 8.360 nan 0.000 0.431 85 V N 3.320 123.194 119.914 -0.067 0.000 2.407 85 V HA 0.653 4.772 4.120 -0.000 0.000 0.291 85 V C -0.375 175.661 176.094 -0.097 0.000 1.018 85 V CA -0.401 61.858 62.300 -0.068 0.000 0.842 85 V CB 0.991 32.781 31.823 -0.054 0.000 0.996 85 V HN 0.785 nan 8.190 nan 0.000 0.426 86 A N 3.817 126.558 122.820 -0.132 0.000 2.454 86 A HA 0.844 5.164 4.320 -0.000 0.000 0.302 86 A C -0.773 176.583 177.584 -0.380 0.000 1.079 86 A CA -0.657 51.187 52.037 -0.321 0.000 0.731 86 A CB 1.818 20.503 19.000 -0.524 0.000 1.299 86 A HN 0.754 nan 8.150 nan 0.000 0.413 87 E N 1.274 121.210 120.200 -0.439 0.000 2.151 87 E HA 0.580 4.930 4.350 -0.000 0.000 0.275 87 E C -1.815 174.532 176.600 -0.422 0.000 0.936 87 E CA -0.290 55.956 56.400 -0.257 0.000 0.777 87 E CB 0.723 30.353 29.700 -0.117 0.000 1.108 87 E HN 0.435 nan 8.360 nan 0.000 0.401 88 F N 1.874 121.870 119.950 0.075 0.000 2.458 88 F HA 0.301 4.828 4.527 -0.000 0.000 0.336 88 F C 0.265 176.147 175.800 0.137 0.000 1.114 88 F CA -0.683 57.359 58.000 0.070 0.000 0.987 88 F CB 2.274 41.294 39.000 0.033 0.000 1.130 88 F HN 0.197 nan 8.300 nan 0.000 0.458 89 T N 5.157 119.858 114.554 0.245 0.000 2.801 89 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 89 T C -0.165 174.647 174.700 0.188 0.000 1.020 89 T CA -0.307 61.907 62.100 0.190 0.000 0.948 89 T CB 0.042 68.972 68.868 0.102 0.000 0.962 89 T HN 0.305 nan 8.240 nan 0.000 0.465 90 I N 3.281 123.996 120.570 0.243 0.000 2.328 90 I HA 0.397 4.566 4.170 -0.000 0.000 0.287 90 I C 0.705 176.932 176.117 0.185 0.000 1.012 90 I CA -0.875 60.549 61.300 0.207 0.000 1.195 90 I CB 1.191 39.372 38.000 0.302 0.000 1.350 90 I HN 0.341 nan 8.210 nan 0.000 0.464 91 R N 3.421 124.011 120.500 0.150 0.000 2.694 91 R HA 0.049 4.388 4.340 -0.000 0.000 0.268 91 R C 1.542 177.947 176.300 0.174 0.000 1.061 91 R CA 0.385 56.577 56.100 0.152 0.000 1.133 91 R CB 0.915 31.305 30.300 0.150 0.000 1.020 91 R HN 0.823 nan 8.270 nan 0.000 0.475 92 S N 1.487 117.262 115.700 0.125 0.000 2.402 92 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 92 S C 1.173 175.813 174.600 0.067 0.000 1.030 92 S CA 1.535 59.792 58.200 0.094 0.000 1.003 92 S CB -0.330 62.912 63.200 0.069 0.000 0.813 92 S HN 0.855 nan 8.310 nan 0.000 0.477 93 D N -0.190 120.256 120.400 0.078 0.000 2.350 93 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 93 D C 0.821 177.039 176.300 -0.137 0.000 0.968 93 D CA 0.733 54.717 54.000 -0.027 0.000 0.894 93 D CB -0.558 40.216 40.800 -0.044 0.000 0.909 93 D HN 0.626 nan 8.370 nan 0.000 0.520 94 Y N -0.075 120.211 120.300 -0.024 0.000 2.531 94 Y HA 0.424 4.974 4.550 -0.000 0.000 0.249 94 Y C 1.789 177.633 175.900 -0.093 0.000 1.168 94 Y CA -0.263 57.810 58.100 -0.044 0.000 1.226 94 Y CB 1.425 39.880 38.460 -0.010 0.000 1.177 94 Y HN 0.083 nan 8.280 nan 0.000 0.527 95 G N -1.396 107.406 108.800 0.004 0.000 3.267 95 G HA2 0.039 3.999 3.960 -0.000 0.000 0.200 95 G HA3 0.039 3.999 3.960 -0.000 0.000 0.200 95 G C -0.326 174.343 174.900 -0.385 0.000 1.603 95 G CA -0.102 44.895 45.100 -0.173 0.000 0.753 95 G HN 0.083 nan 8.290 nan 0.000 0.755 96 Y N 1.795 122.083 120.300 -0.020 0.000 2.524 96 Y HA 0.407 4.957 4.550 -0.000 0.000 0.266 96 Y C 1.786 177.659 175.900 -0.046 0.000 1.180 96 Y CA -0.140 57.926 58.100 -0.056 0.000 1.244 96 Y CB 0.176 38.578 38.460 -0.097 0.000 1.125 96 Y HN 0.809 nan 8.280 nan 0.000 0.524 97 G N 0.630 109.464 108.800 0.057 0.000 2.578 97 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.275 97 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.275 97 G C 0.624 175.545 174.900 0.036 0.000 1.271 97 G CA 0.484 45.602 45.100 0.030 0.000 0.941 97 G HN 0.293 nan 8.290 nan 0.000 0.564 98 D N 0.346 120.756 120.400 0.018 0.000 2.269 98 D HA 0.184 4.824 4.640 -0.000 0.000 0.208 98 D C 2.604 178.908 176.300 0.008 0.000 0.963 98 D CA 1.636 55.643 54.000 0.012 0.000 0.864 98 D CB -0.442 40.360 40.800 0.004 0.000 0.936 98 D HN 0.743 nan 8.370 nan 0.000 0.505 99 A N 0.343 123.169 122.820 0.010 0.000 2.021 99 A HA 0.405 4.725 4.320 -0.000 0.000 0.216 99 A C 1.476 179.052 177.584 -0.012 0.000 1.163 99 A CA 1.329 53.366 52.037 -0.001 0.000 0.676 99 A CB -0.378 18.622 19.000 -0.000 0.000 0.818 99 A HN 0.320 nan 8.150 nan 0.000 0.453 100 G N -1.297 107.508 108.800 0.009 0.000 2.642 100 G HA2 0.013 3.973 3.960 -0.000 0.000 0.231 100 G HA3 0.013 3.973 3.960 -0.000 0.000 0.231 100 G C 0.016 174.843 174.900 -0.123 0.000 1.338 100 G CA 0.158 45.241 45.100 -0.029 0.000 0.883 100 G HN 1.509 nan 8.290 nan 0.000 0.570 101 S N 1.179 116.714 115.700 -0.274 0.000 2.461 101 S HA 0.641 5.111 4.470 -0.000 0.000 0.216 101 S C -2.424 171.997 174.600 -0.298 0.000 1.201 101 S CA -0.282 57.678 58.200 -0.400 0.000 1.171 101 S CB 1.399 64.033 63.200 -0.944 0.000 1.169 101 S HN 0.590 nan 8.310 nan 0.000 0.456 102 P HA 0.145 nan 4.420 nan 0.000 0.269 102 P C -1.733 175.490 177.300 -0.128 0.000 1.217 102 P CA -0.793 62.231 63.100 -0.127 0.000 0.783 102 P CB 0.296 31.944 31.700 -0.086 0.000 0.898 103 P HA 0.093 nan 4.420 nan 0.000 0.245 103 P C 0.471 177.736 177.300 -0.058 0.000 1.203 103 P CA 1.080 64.143 63.100 -0.061 0.000 0.792 103 P CB 0.578 32.256 31.700 -0.036 0.000 0.997 104 K N -0.470 119.888 120.400 -0.070 0.000 2.367 104 K HA 0.274 4.594 4.320 -0.000 0.000 0.195 104 K C 0.738 177.280 176.600 -0.096 0.000 1.060 104 K CA 0.075 56.335 56.287 -0.045 0.000 1.022 104 K CB 0.655 33.176 32.500 0.035 0.000 0.894 104 K HN 0.169 nan 8.250 nan 0.000 0.540 105 I N 3.750 124.200 120.570 -0.201 0.000 2.307 105 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 105 I C -2.462 173.565 176.117 -0.151 0.000 1.021 105 I CA -2.450 58.703 61.300 -0.244 0.000 1.224 105 I CB 1.008 38.731 38.000 -0.461 0.000 1.376 105 I HN -0.206 nan 8.210 nan 0.000 0.470 106 P HA 0.157 nan 4.420 nan 0.000 0.274 106 P C 0.216 177.496 177.300 -0.033 0.000 1.246 106 P CA -0.315 62.755 63.100 -0.050 0.000 0.795 106 P CB 0.585 32.270 31.700 -0.026 0.000 1.006 107 G N -0.483 108.306 108.800 -0.019 0.000 2.491 107 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 107 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 107 G C 0.894 175.800 174.900 0.011 0.000 1.266 107 G CA 0.095 45.195 45.100 -0.001 0.000 0.844 107 G HN 0.855 nan 8.290 nan 0.000 0.571 108 G N -0.379 108.436 108.800 0.025 0.000 2.168 108 G HA2 0.118 4.078 3.960 -0.000 0.000 0.263 108 G HA3 0.118 4.078 3.960 -0.000 0.000 0.263 108 G C 0.689 175.613 174.900 0.040 0.000 0.977 108 G CA 0.677 45.797 45.100 0.032 0.000 0.659 108 G HN 1.913 nan 8.290 nan 0.000 0.533 109 A N 0.083 122.926 122.820 0.038 0.000 2.440 109 A HA 0.660 4.980 4.320 -0.000 0.000 0.251 109 A C 0.741 178.370 177.584 0.075 0.000 1.089 109 A CA 0.973 53.035 52.037 0.043 0.000 0.779 109 A CB 0.448 19.456 19.000 0.013 0.000 1.022 109 A HN 0.662 nan 8.150 nan 0.000 0.492 110 T N 3.194 117.798 114.554 0.083 0.000 2.817 110 T HA 0.484 4.833 4.350 -0.000 0.000 0.293 110 T C -0.056 174.729 174.700 0.141 0.000 0.964 110 T CA 0.130 62.298 62.100 0.113 0.000 1.085 110 T CB 0.088 69.014 68.868 0.096 0.000 0.921 110 T HN 0.421 nan 8.240 nan 0.000 0.502 111 L N 4.160 125.506 121.223 0.205 0.000 2.317 111 L HA 0.575 4.914 4.340 -0.000 0.000 0.281 111 L C -0.413 176.613 176.870 0.261 0.000 1.024 111 L CA -1.136 53.859 54.840 0.259 0.000 0.810 111 L CB 1.245 43.548 42.059 0.406 0.000 1.240 111 L HN 0.365 nan 8.230 nan 0.000 0.427 112 I N 3.008 123.658 120.570 0.133 0.000 2.355 112 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 112 I C -0.601 175.538 176.117 0.037 0.000 0.999 112 I CA -0.234 61.144 61.300 0.131 0.000 1.163 112 I CB 0.970 39.011 38.000 0.068 0.000 1.316 112 I HN 0.362 nan 8.210 nan 0.000 0.454 113 F N 3.868 123.991 119.950 0.289 0.000 2.482 113 F HA 0.387 4.913 4.527 -0.000 0.000 0.331 113 F C 0.585 176.536 175.800 0.251 0.000 1.115 113 F CA -0.698 57.499 58.000 0.329 0.000 0.955 113 F CB 1.935 41.230 39.000 0.491 0.000 1.136 113 F HN 0.418 nan 8.300 nan 0.000 0.452 114 E N 3.248 123.678 120.200 0.384 0.000 2.133 114 E HA 0.620 4.970 4.350 -0.000 0.000 0.274 114 E C -1.756 175.023 176.600 0.299 0.000 0.930 114 E CA -0.510 56.028 56.400 0.230 0.000 0.770 114 E CB 1.327 31.100 29.700 0.121 0.000 1.104 114 E HN 0.443 nan 8.360 nan 0.000 0.403 115 V N 4.200 124.251 119.914 0.229 0.000 2.604 115 V HA 0.349 4.469 4.120 -0.000 0.000 0.305 115 V C -0.495 175.658 176.094 0.097 0.000 1.043 115 V CA -0.808 61.613 62.300 0.201 0.000 0.888 115 V CB 1.732 33.593 31.823 0.063 0.000 0.995 115 V HN 0.764 nan 8.190 nan 0.000 0.429 116 E N 3.492 123.739 120.200 0.078 0.000 2.155 116 E HA 0.507 4.857 4.350 -0.000 0.000 0.264 116 E C -1.544 174.909 176.600 -0.244 0.000 0.886 116 E CA -0.818 55.499 56.400 -0.138 0.000 0.752 116 E CB 1.771 31.326 29.700 -0.242 0.000 1.133 116 E HN 0.572 nan 8.360 nan 0.000 0.414 117 L N 5.722 126.827 121.223 -0.196 0.000 2.260 117 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 117 L C -0.690 176.089 176.870 -0.152 0.000 1.057 117 L CA 0.248 55.048 54.840 -0.066 0.000 0.811 117 L CB 0.289 42.382 42.059 0.057 0.000 1.184 117 L HN 0.710 nan 8.230 nan 0.000 0.429 118 F N 2.471 122.509 119.950 0.147 0.000 2.220 118 F HA 0.203 4.730 4.527 -0.000 0.000 0.290 118 F C 0.953 176.791 175.800 0.063 0.000 1.080 118 F CA 0.715 58.772 58.000 0.095 0.000 1.318 118 F CB 0.129 39.166 39.000 0.061 0.000 1.063 118 F HN 0.631 nan 8.300 nan 0.000 0.498 119 E N -2.108 118.263 120.200 0.285 0.000 2.429 119 E HA 0.402 4.752 4.350 -0.000 0.000 0.277 119 E C -1.768 174.986 176.600 0.256 0.000 1.130 119 E CA -1.166 55.287 56.400 0.089 0.000 0.875 119 E CB 1.443 31.127 29.700 -0.027 0.000 1.443 119 E HN 0.075 nan 8.360 nan 0.000 0.444 120 W N 0.307 121.596 121.300 -0.018 0.000 3.059 120 W HA 0.768 5.428 4.660 -0.000 0.000 0.329 120 W C -1.641 174.849 176.519 -0.048 0.000 1.246 120 W CA -0.164 57.147 57.345 -0.057 0.000 1.190 120 W CB 0.831 30.240 29.460 -0.085 0.000 1.423 120 W HN 0.976 nan 8.180 nan 0.000 0.571 121 S N 0.681 116.497 115.700 0.194 0.000 2.588 121 S HA 0.872 5.342 4.470 -0.000 0.000 0.269 121 S C -0.815 173.848 174.600 0.105 0.000 1.157 121 S CA -0.580 57.674 58.200 0.090 0.000 0.824 121 S CB 1.201 64.403 63.200 0.003 0.000 1.126 121 S HN 1.541 nan 8.310 nan 0.000 0.464 122 A N 0.000 122.862 122.820 0.071 0.000 2.254 122 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 122 A CA 0.000 52.066 52.037 0.048 0.000 0.836 122 A CB 0.000 19.027 19.000 0.045 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486