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 1thn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLAIDLEVKQ DVLIVRLSGE LDHHTAEELR EQVTDVLENR AIRHIVLNLG DATA SEQUENCE QLTFMDSSGL GVILGRYKQI KNVGGQMVVC AVSPAVKRLF DMSGLFKIIR DATA SEQUENCE VEADEQFALQ ALGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 L N 2.280 123.536 121.223 0.055 0.000 2.422 3 L HA 0.933 5.273 4.340 0.000 0.000 0.264 3 L C -1.113 175.782 176.870 0.041 0.000 0.984 3 L CA -0.023 54.849 54.840 0.053 0.000 0.819 3 L CB 1.763 43.859 42.059 0.062 0.000 1.330 3 L HN 0.233 nan 8.230 nan 0.000 0.410 4 A N 5.949 128.791 122.820 0.036 0.000 2.304 4 A HA 0.784 5.104 4.320 0.000 0.000 0.314 4 A C -0.934 176.667 177.584 0.028 0.000 1.187 4 A CA -0.389 51.666 52.037 0.029 0.000 0.810 4 A CB 0.335 19.350 19.000 0.025 0.000 1.183 4 A HN 0.620 nan 8.150 nan 0.000 0.487 5 I N 2.361 122.946 120.570 0.025 0.000 2.355 5 I HA 0.310 4.480 4.170 0.000 0.000 0.288 5 I C -0.855 175.274 176.117 0.020 0.000 0.999 5 I CA -0.507 60.807 61.300 0.024 0.000 1.163 5 I CB 1.706 39.719 38.000 0.022 0.000 1.316 5 I HN 0.604 nan 8.210 nan 0.000 0.454 6 D N 7.922 128.335 120.400 0.021 0.000 2.308 6 D HA 0.626 5.266 4.640 0.000 0.000 0.242 6 D C -1.134 175.178 176.300 0.020 0.000 1.059 6 D CA -0.189 53.822 54.000 0.018 0.000 0.830 6 D CB 1.348 42.159 40.800 0.018 0.000 1.161 6 D HN 0.371 nan 8.370 nan 0.000 0.494 7 L N 2.725 123.958 121.223 0.017 0.000 2.381 7 L HA 0.593 4.933 4.340 0.000 0.000 0.268 7 L C -0.230 176.649 176.870 0.015 0.000 0.997 7 L CA -0.900 53.951 54.840 0.018 0.000 0.818 7 L CB 2.199 44.267 42.059 0.015 0.000 1.310 7 L HN 0.435 nan 8.230 nan 0.000 0.416 8 E N 1.912 122.122 120.200 0.017 0.000 2.292 8 E HA 0.512 4.862 4.350 0.000 0.000 0.272 8 E C -1.951 174.658 176.600 0.016 0.000 0.881 8 E CA -0.627 55.782 56.400 0.014 0.000 0.754 8 E CB 3.074 32.783 29.700 0.014 0.000 1.201 8 E HN 0.321 nan 8.360 nan 0.000 0.425 9 V N 4.795 124.716 119.914 0.012 0.000 2.347 9 V HA 0.296 4.416 4.120 0.000 0.000 0.280 9 V C -0.171 175.931 176.094 0.013 0.000 1.021 9 V CA -0.572 61.735 62.300 0.013 0.000 0.847 9 V CB 1.323 33.150 31.823 0.007 0.000 0.990 9 V HN 0.572 nan 8.190 nan 0.000 0.444 10 K N 5.170 125.582 120.400 0.019 0.000 2.319 10 K HA 0.503 4.823 4.320 0.000 0.000 0.237 10 K C 0.017 176.631 176.600 0.022 0.000 1.113 10 K CA -0.150 56.149 56.287 0.019 0.000 1.072 10 K CB 0.674 33.188 32.500 0.023 0.000 1.734 10 K HN 0.835 nan 8.250 nan 0.000 0.429 11 Q N -0.095 119.713 119.800 0.014 0.000 1.272 11 Q HA -0.235 4.105 4.340 0.000 0.000 0.289 11 Q C 0.019 176.021 176.000 0.003 0.000 0.967 11 Q CA 1.674 57.483 55.803 0.010 0.000 0.840 11 Q CB -0.911 27.838 28.738 0.017 0.000 3.542 11 Q HN 0.757 nan 8.270 nan 0.000 0.481 12 D N 1.379 121.778 120.400 -0.000 0.000 2.400 12 D HA 0.216 4.856 4.640 0.000 0.000 0.243 12 D C -0.455 175.836 176.300 -0.014 0.000 1.184 12 D CA 0.361 54.342 54.000 -0.032 0.000 0.853 12 D CB 0.073 40.831 40.800 -0.069 0.000 0.944 12 D HN 0.111 nan 8.370 nan 0.000 0.501 13 V N 1.205 121.140 119.914 0.034 0.000 2.483 13 V HA 0.269 4.389 4.120 0.000 0.000 0.297 13 V C -0.653 175.470 176.094 0.048 0.000 1.027 13 V CA -1.140 61.206 62.300 0.078 0.000 0.855 13 V CB 1.897 33.786 31.823 0.111 0.000 0.995 13 V HN 0.179 nan 8.190 nan 0.000 0.424 14 L N 7.125 128.375 121.223 0.046 0.000 2.272 14 L HA 0.652 4.992 4.340 0.000 0.000 0.289 14 L C -0.538 176.358 176.870 0.043 0.000 1.032 14 L CA 0.327 55.187 54.840 0.034 0.000 0.810 14 L CB 0.937 43.009 42.059 0.022 0.000 1.205 14 L HN 0.553 nan 8.230 nan 0.000 0.422 15 I N 6.201 126.793 120.570 0.037 0.000 2.312 15 I HA 0.312 4.482 4.170 0.000 0.000 0.290 15 I C -0.665 175.473 176.117 0.035 0.000 1.008 15 I CA -0.719 60.604 61.300 0.039 0.000 1.226 15 I CB 1.474 39.494 38.000 0.032 0.000 1.371 15 I HN 0.305 nan 8.210 nan 0.000 0.468 16 V N 7.376 127.315 119.914 0.041 0.000 2.328 16 V HA 0.369 4.489 4.120 0.000 0.000 0.278 16 V C 0.162 176.281 176.094 0.042 0.000 1.021 16 V CA -0.646 61.678 62.300 0.040 0.000 0.838 16 V CB 0.946 32.796 31.823 0.045 0.000 0.999 16 V HN 0.653 nan 8.190 nan 0.000 0.447 17 R N 5.509 126.030 120.500 0.035 0.000 2.247 17 R HA 0.584 4.924 4.340 0.000 0.000 0.329 17 R C -0.920 175.400 176.300 0.033 0.000 1.014 17 R CA -0.392 55.728 56.100 0.033 0.000 0.907 17 R CB 1.029 31.346 30.300 0.027 0.000 1.146 17 R HN 0.594 nan 8.270 nan 0.000 0.499 18 L N 1.230 122.476 121.223 0.037 0.000 2.334 18 L HA 0.454 4.794 4.340 0.000 0.000 0.277 18 L C 0.347 177.238 176.870 0.034 0.000 1.075 18 L CA -0.461 54.401 54.840 0.038 0.000 0.804 18 L CB 1.753 43.839 42.059 0.044 0.000 1.174 18 L HN 0.475 nan 8.230 nan 0.000 0.438 19 S N 0.985 116.706 115.700 0.035 0.000 2.619 19 S HA 0.834 5.304 4.470 0.000 0.000 0.280 19 S C -0.203 174.421 174.600 0.040 0.000 1.150 19 S CA 0.332 58.552 58.200 0.033 0.000 0.978 19 S CB 1.448 64.664 63.200 0.027 0.000 1.041 19 S HN 1.086 nan 8.310 nan 0.000 0.485 20 G N 4.150 112.978 108.800 0.046 0.000 2.358 20 G HA2 -0.000 3.960 3.960 0.000 0.000 0.198 20 G HA3 -0.000 3.960 3.960 0.000 0.000 0.198 20 G C -1.508 173.444 174.900 0.086 0.000 1.220 20 G CA -0.550 44.584 45.100 0.057 0.000 1.187 20 G HN 0.729 nan 8.290 nan 0.000 0.544 21 E N -0.437 119.824 120.200 0.102 0.000 2.212 21 E HA 0.601 4.951 4.350 0.000 0.000 0.268 21 E C -1.164 175.532 176.600 0.160 0.000 0.902 21 E CA -0.842 55.658 56.400 0.167 0.000 0.779 21 E CB 2.685 32.480 29.700 0.159 0.000 1.172 21 E HN 0.470 nan 8.360 nan 0.000 0.409 22 L N 4.311 125.649 121.223 0.192 0.000 2.408 22 L HA 0.284 4.624 4.340 0.000 0.000 0.257 22 L C -1.157 175.832 176.870 0.199 0.000 1.053 22 L CA -0.171 54.757 54.840 0.145 0.000 0.922 22 L CB 0.184 42.297 42.059 0.089 0.000 1.261 22 L HN 0.546 nan 8.230 nan 0.000 0.458 23 D N 0.056 120.587 120.400 0.218 0.000 2.585 23 D HA 0.127 4.767 4.640 0.000 0.000 0.254 23 D C 0.840 177.265 176.300 0.208 0.000 1.067 23 D CA -0.415 53.741 54.000 0.260 0.000 1.090 23 D CB 0.608 41.584 40.800 0.293 0.000 1.408 23 D HN 0.405 nan 8.370 nan 0.000 0.554 24 H N -0.187 118.960 119.070 0.128 0.000 2.297 24 H HA -0.286 4.270 4.556 0.000 0.000 0.289 24 H C 1.876 177.251 175.328 0.078 0.000 1.105 24 H CA 3.016 59.118 56.048 0.090 0.000 1.219 24 H CB -0.575 29.237 29.762 0.084 0.000 1.351 24 H HN 0.667 nan 8.280 nan 0.000 0.481 25 H N -0.941 118.083 119.070 -0.077 0.000 2.267 25 H HA -0.123 4.433 4.556 0.000 0.000 0.297 25 H C 2.488 177.752 175.328 -0.106 0.000 1.080 25 H CA 3.136 59.099 56.048 -0.141 0.000 1.278 25 H CB -0.513 29.229 29.762 -0.033 0.000 1.365 25 H HN 0.586 nan 8.280 nan 0.000 0.489 26 T N -2.032 112.560 114.554 0.065 0.000 2.867 26 T HA -0.033 4.317 4.350 0.000 0.000 0.268 26 T C 2.237 176.923 174.700 -0.022 0.000 1.057 26 T CA 1.035 63.158 62.100 0.038 0.000 1.136 26 T CB -0.786 68.147 68.868 0.108 0.000 0.874 26 T HN 0.439 nan 8.240 nan 0.000 0.466 27 A N 1.938 124.750 122.820 -0.014 0.000 1.908 27 A HA -0.141 4.179 4.320 0.000 0.000 0.218 27 A C 2.431 179.983 177.584 -0.053 0.000 1.181 27 A CA 1.664 53.697 52.037 -0.005 0.000 0.627 27 A CB -0.669 18.350 19.000 0.032 0.000 0.818 27 A HN 0.424 nan 8.150 nan 0.000 0.445 28 E N -0.568 119.548 120.200 -0.139 0.000 2.204 28 E HA -0.160 4.191 4.350 0.000 0.000 0.194 28 E C 1.915 178.440 176.600 -0.125 0.000 0.989 28 E CA 1.373 57.680 56.400 -0.155 0.000 0.824 28 E CB -0.138 29.404 29.700 -0.264 0.000 0.756 28 E HN 0.757 nan 8.360 nan 0.000 0.477 29 E N 0.339 120.463 120.200 -0.126 0.000 2.158 29 E HA -0.094 4.256 4.350 0.000 0.000 0.191 29 E C 1.899 178.477 176.600 -0.037 0.000 0.982 29 E CA 0.389 56.740 56.400 -0.081 0.000 0.823 29 E CB -0.237 29.424 29.700 -0.065 0.000 0.766 29 E HN 0.175 nan 8.360 nan 0.000 0.468 30 L N 0.676 121.885 121.223 -0.024 0.000 2.095 30 L HA 0.104 4.444 4.340 0.000 0.000 0.204 30 L C 2.359 179.227 176.870 -0.004 0.000 1.080 30 L CA 1.556 56.395 54.840 -0.002 0.000 0.759 30 L CB -0.496 41.572 42.059 0.015 0.000 0.914 30 L HN 0.046 nan 8.230 nan 0.000 0.439 31 R N -0.386 120.107 120.500 -0.011 0.000 2.200 31 R HA -0.213 4.127 4.340 0.000 0.000 0.234 31 R C 2.028 178.321 176.300 -0.013 0.000 1.127 31 R CA 1.686 57.782 56.100 -0.007 0.000 0.989 31 R CB 0.020 30.313 30.300 -0.011 0.000 0.869 31 R HN 0.575 nan 8.270 nan 0.000 0.459 32 E N -0.369 119.817 120.200 -0.022 0.000 2.102 32 E HA -0.085 4.265 4.350 0.000 0.000 0.190 32 E C 1.891 178.483 176.600 -0.014 0.000 0.971 32 E CA 0.433 56.819 56.400 -0.022 0.000 0.821 32 E CB 0.222 29.902 29.700 -0.034 0.000 0.777 32 E HN 0.288 nan 8.360 nan 0.000 0.460 33 Q N -0.261 119.533 119.800 -0.010 0.000 2.123 33 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 33 Q C 2.133 178.132 176.000 -0.001 0.000 0.966 33 Q CA 1.082 56.883 55.803 -0.004 0.000 0.845 33 Q CB 0.339 29.077 28.738 0.000 0.000 0.907 33 Q HN 0.187 nan 8.270 nan 0.000 0.439 34 V N 0.647 120.562 119.914 0.001 0.000 2.270 34 V HA -0.261 3.860 4.120 0.000 0.000 0.245 34 V C 2.545 178.638 176.094 -0.002 0.000 1.043 34 V CA 2.183 64.485 62.300 0.004 0.000 1.014 34 V CB -1.073 30.756 31.823 0.010 0.000 0.645 34 V HN 0.610 nan 8.190 nan 0.000 0.447 35 T N -1.688 112.863 114.554 -0.004 0.000 2.778 35 T HA -0.284 4.067 4.350 0.000 0.000 0.269 35 T C 1.428 176.122 174.700 -0.009 0.000 1.050 35 T CA 1.907 64.002 62.100 -0.008 0.000 1.137 35 T CB -0.610 68.252 68.868 -0.009 0.000 0.860 35 T HN 0.415 nan 8.240 nan 0.000 0.468 36 D N 0.760 121.155 120.400 -0.008 0.000 2.263 36 D HA 0.009 4.649 4.640 0.000 0.000 0.208 36 D C 2.148 178.444 176.300 -0.008 0.000 0.971 36 D CA 0.468 54.464 54.000 -0.008 0.000 0.867 36 D CB -0.260 40.536 40.800 -0.006 0.000 0.929 36 D HN 0.389 nan 8.370 nan 0.000 0.492 37 V N 0.412 120.322 119.914 -0.007 0.000 2.379 37 V HA -0.093 4.027 4.120 0.000 0.000 0.243 37 V C 2.467 178.554 176.094 -0.012 0.000 1.035 37 V CA 0.720 63.016 62.300 -0.007 0.000 1.035 37 V CB -0.342 31.479 31.823 -0.003 0.000 0.673 37 V HN 0.203 nan 8.190 nan 0.000 0.457 38 L N -0.049 121.165 121.223 -0.015 0.000 2.187 38 L HA -0.200 4.140 4.340 0.000 0.000 0.213 38 L C 2.461 179.318 176.870 -0.023 0.000 1.100 38 L CA 1.651 56.477 54.840 -0.022 0.000 0.765 38 L CB -0.599 41.445 42.059 -0.025 0.000 0.904 38 L HN 0.448 nan 8.230 nan 0.000 0.437 39 E N -0.327 119.862 120.200 -0.018 0.000 2.122 39 E HA -0.093 4.257 4.350 0.000 0.000 0.190 39 E C 1.838 178.429 176.600 -0.015 0.000 0.977 39 E CA 0.549 56.939 56.400 -0.017 0.000 0.820 39 E CB 0.086 29.777 29.700 -0.014 0.000 0.770 39 E HN 0.452 nan 8.360 nan 0.000 0.462 40 N N 0.332 119.024 118.700 -0.013 0.000 2.376 40 N HA 0.027 4.768 4.740 0.000 0.000 0.177 40 N C 0.311 175.813 175.510 -0.013 0.000 1.024 40 N CA 0.581 53.624 53.050 -0.012 0.000 0.893 40 N CB 0.429 38.911 38.487 -0.009 0.000 0.980 40 N HN 0.005 nan 8.380 nan 0.000 0.439 41 R N -0.207 120.284 120.500 -0.015 0.000 2.803 41 R HA 0.521 4.861 4.340 0.000 0.000 0.276 41 R C -0.902 175.383 176.300 -0.026 0.000 0.978 41 R CA -0.613 55.476 56.100 -0.018 0.000 0.939 41 R CB 1.811 32.103 30.300 -0.014 0.000 1.179 41 R HN -0.106 nan 8.270 nan 0.000 0.472 42 A N 4.080 126.882 122.820 -0.030 0.000 3.004 42 A HA 0.216 4.536 4.320 0.000 0.000 0.286 42 A C 0.134 177.684 177.584 -0.057 0.000 1.632 42 A CA -0.303 51.709 52.037 -0.042 0.000 1.339 42 A CB -0.410 18.566 19.000 -0.040 0.000 1.136 42 A HN 0.379 nan 8.150 nan 0.000 0.577 43 I N 1.533 122.068 120.570 -0.059 0.000 2.416 43 I HA 0.180 4.350 4.170 0.000 0.000 0.288 43 I C 1.388 177.427 176.117 -0.130 0.000 1.051 43 I CA 0.305 61.561 61.300 -0.073 0.000 1.375 43 I CB 0.844 38.816 38.000 -0.046 0.000 1.407 43 I HN 0.763 nan 8.210 nan 0.000 0.516 44 R N 4.652 125.023 120.500 -0.216 0.000 2.146 44 R HA 0.116 4.456 4.340 0.000 0.000 0.206 44 R C 0.001 175.985 176.300 -0.527 0.000 1.049 44 R CA 0.534 56.385 56.100 -0.416 0.000 1.029 44 R CB 0.505 30.447 30.300 -0.596 0.000 0.949 44 R HN 0.630 nan 8.270 nan 0.000 0.471 45 H N -1.190 117.866 119.070 -0.023 0.000 2.949 45 H HA 0.413 4.969 4.556 0.000 0.000 0.356 45 H C -0.820 174.507 175.328 -0.001 0.000 1.212 45 H CA -0.748 55.291 56.048 -0.014 0.000 1.136 45 H CB 1.753 31.518 29.762 0.006 0.000 1.869 45 H HN -0.047 nan 8.280 nan 0.000 0.556 46 I N 1.215 121.883 120.570 0.163 0.000 2.582 46 I HA 0.267 4.437 4.170 0.000 0.000 0.292 46 I C -0.455 175.721 176.117 0.100 0.000 1.066 46 I CA -0.983 60.378 61.300 0.102 0.000 1.053 46 I CB 2.633 40.677 38.000 0.073 0.000 1.241 46 I HN 0.054 nan 8.210 nan 0.000 0.421 47 V N 6.024 125.986 119.914 0.081 0.000 2.483 47 V HA 0.446 4.566 4.120 0.000 0.000 0.295 47 V C -0.655 175.482 176.094 0.073 0.000 1.035 47 V CA -0.650 61.694 62.300 0.074 0.000 0.896 47 V CB 2.123 33.982 31.823 0.060 0.000 0.986 47 V HN 0.417 nan 8.190 nan 0.000 0.447 48 L N 4.946 126.219 121.223 0.083 0.000 2.427 48 L HA 0.540 4.880 4.340 0.000 0.000 0.264 48 L C -0.331 176.589 176.870 0.084 0.000 0.989 48 L CA -0.198 54.694 54.840 0.085 0.000 0.865 48 L CB 1.289 43.411 42.059 0.105 0.000 1.209 48 L HN 0.606 nan 8.230 nan 0.000 0.430 49 N N 5.333 124.072 118.700 0.065 0.000 2.555 49 N HA 0.172 4.912 4.740 0.000 0.000 0.244 49 N C 0.203 175.741 175.510 0.048 0.000 1.114 49 N CA -0.088 52.996 53.050 0.056 0.000 0.963 49 N CB 0.315 38.828 38.487 0.044 0.000 1.276 49 N HN 0.768 nan 8.380 nan 0.000 0.510 50 L N 1.828 123.079 121.223 0.047 0.000 2.682 50 L HA 0.192 4.532 4.340 0.000 0.000 0.240 50 L C 2.017 178.893 176.870 0.009 0.000 1.178 50 L CA -0.168 54.687 54.840 0.024 0.000 0.970 50 L CB -0.260 41.801 42.059 0.003 0.000 1.179 50 L HN 0.471 nan 8.230 nan 0.000 0.435 51 G N -0.128 108.684 108.800 0.019 0.000 2.440 51 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 51 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 51 G C 1.372 176.279 174.900 0.012 0.000 1.154 51 G CA 0.361 45.470 45.100 0.014 0.000 0.767 51 G HN 0.320 nan 8.290 nan 0.000 0.552 52 Q N -0.439 119.372 119.800 0.017 0.000 2.280 52 Q HA 0.292 4.632 4.340 0.000 0.000 0.202 52 Q C 0.081 176.095 176.000 0.024 0.000 0.903 52 Q CA -0.377 55.438 55.803 0.019 0.000 0.948 52 Q CB 0.346 29.096 28.738 0.021 0.000 1.058 52 Q HN 0.363 nan 8.270 nan 0.000 0.493 53 L N 1.481 122.716 121.223 0.020 0.000 2.380 53 L HA 0.065 4.405 4.340 0.000 0.000 0.273 53 L C 1.492 178.382 176.870 0.035 0.000 1.138 53 L CA 0.564 55.420 54.840 0.028 0.000 0.832 53 L CB 1.193 43.259 42.059 0.012 0.000 1.124 53 L HN 0.121 nan 8.230 nan 0.000 0.454 54 T N 1.774 116.369 114.554 0.069 0.000 3.040 54 T HA 0.207 4.557 4.350 0.000 0.000 0.252 54 T C 0.198 175.004 174.700 0.177 0.000 1.064 54 T CA 0.090 62.247 62.100 0.096 0.000 1.110 54 T CB -0.028 68.896 68.868 0.094 0.000 0.921 54 T HN 0.311 nan 8.240 nan 0.000 0.480 55 F N 0.250 120.200 119.950 -0.000 0.000 2.668 55 F HA 0.696 5.223 4.527 0.000 0.000 0.309 55 F C -1.739 174.066 175.800 0.007 0.000 1.117 55 F CA -1.358 56.643 58.000 0.001 0.000 0.951 55 F CB 2.182 41.188 39.000 0.009 0.000 1.323 55 F HN 0.101 nan 8.300 nan 0.000 0.451 56 M N 4.636 123.665 119.600 -0.951 0.000 2.365 56 M HA 0.256 4.736 4.480 0.000 0.000 0.288 56 M C -2.087 173.747 176.300 -0.776 0.000 1.152 56 M CA -0.413 54.562 55.300 -0.542 0.000 0.948 56 M CB 1.842 34.285 32.600 -0.262 0.000 1.729 56 M HN 0.836 nan 8.290 nan 0.000 0.487 57 D N 1.565 121.815 120.400 -0.250 0.000 2.577 57 D HA 0.415 5.055 4.640 0.000 0.000 0.248 57 D C 0.853 177.142 176.300 -0.019 0.000 1.181 57 D CA 0.289 54.238 54.000 -0.085 0.000 1.083 57 D CB -0.112 40.796 40.800 0.179 0.000 1.198 57 D HN 0.554 nan 8.370 nan 0.000 0.626 58 S N -0.898 114.823 115.700 0.035 0.000 2.414 58 S HA -0.090 4.380 4.470 0.000 0.000 0.227 58 S C 1.881 176.517 174.600 0.060 0.000 1.022 58 S CA 0.919 59.142 58.200 0.039 0.000 0.958 58 S CB -0.790 62.430 63.200 0.034 0.000 0.797 58 S HN 0.350 nan 8.310 nan 0.000 0.493 59 S N 1.893 117.646 115.700 0.089 0.000 2.400 59 S HA -0.007 4.463 4.470 0.000 0.000 0.232 59 S C 2.027 176.684 174.600 0.095 0.000 1.025 59 S CA 1.198 59.467 58.200 0.115 0.000 0.993 59 S CB -1.043 62.267 63.200 0.183 0.000 0.808 59 S HN 0.785 nan 8.310 nan 0.000 0.478 60 G N 1.497 110.347 108.800 0.083 0.000 2.402 60 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 60 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 60 G C 1.303 176.265 174.900 0.104 0.000 1.162 60 G CA 0.419 45.569 45.100 0.084 0.000 0.777 60 G HN 0.450 nan 8.290 nan 0.000 0.539 61 L N 0.809 122.093 121.223 0.102 0.000 2.083 61 L HA 0.021 4.361 4.340 0.000 0.000 0.209 61 L C 3.132 180.028 176.870 0.044 0.000 1.083 61 L CA 0.998 55.896 54.840 0.097 0.000 0.752 61 L CB -0.593 41.512 42.059 0.078 0.000 0.899 61 L HN 0.322 nan 8.230 nan 0.000 0.433 62 G N -0.698 108.130 108.800 0.047 0.000 2.402 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 62 G C 1.657 176.582 174.900 0.041 0.000 1.162 62 G CA 0.856 45.979 45.100 0.037 0.000 0.777 62 G HN 0.210 nan 8.290 nan 0.000 0.539 63 V N 0.718 120.664 119.914 0.053 0.000 2.515 63 V HA -0.021 4.099 4.120 0.000 0.000 0.250 63 V C 2.661 178.784 176.094 0.049 0.000 1.058 63 V CA 1.417 63.746 62.300 0.048 0.000 1.064 63 V CB -0.229 31.623 31.823 0.049 0.000 0.675 63 V HN 0.432 nan 8.190 nan 0.000 0.461 64 I N -0.520 120.084 120.570 0.055 0.000 2.353 64 I HA -0.119 4.051 4.170 0.000 0.000 0.248 64 I C 2.258 178.398 176.117 0.040 0.000 1.119 64 I CA 1.106 62.438 61.300 0.054 0.000 1.417 64 I CB -0.348 37.690 38.000 0.064 0.000 1.078 64 I HN 0.364 nan 8.210 nan 0.000 0.421 65 L N 1.260 122.491 121.223 0.014 0.000 2.141 65 L HA -0.009 4.332 4.340 0.000 0.000 0.209 65 L C 2.219 179.125 176.870 0.060 0.000 1.094 65 L CA 1.889 56.737 54.840 0.013 0.000 0.763 65 L CB -1.431 40.611 42.059 -0.028 0.000 0.908 65 L HN 0.172 nan 8.230 nan 0.000 0.437 66 G N -0.787 108.040 108.800 0.045 0.000 2.422 66 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 66 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 66 G C 1.547 176.473 174.900 0.043 0.000 1.140 66 G CA 0.254 45.379 45.100 0.040 0.000 0.775 66 G HN 0.276 nan 8.290 nan 0.000 0.545 67 R N -0.652 119.880 120.500 0.054 0.000 2.153 67 R HA 0.063 4.403 4.340 0.000 0.000 0.218 67 R C 1.996 178.322 176.300 0.044 0.000 1.072 67 R CA 0.275 56.401 56.100 0.042 0.000 0.990 67 R CB -1.111 29.218 30.300 0.049 0.000 0.889 67 R HN 0.540 nan 8.270 nan 0.000 0.452 68 Y N 2.120 122.409 120.300 -0.018 0.000 2.200 68 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 68 Y C 1.925 177.815 175.900 -0.016 0.000 1.137 68 Y CA 1.477 59.565 58.100 -0.020 0.000 1.163 68 Y CB 0.087 38.523 38.460 -0.040 0.000 0.988 68 Y HN -0.086 nan 8.280 nan 0.000 0.518 69 K N -0.383 120.053 120.400 0.060 0.000 2.001 69 K HA -0.273 4.047 4.320 0.000 0.000 0.214 69 K C 2.098 178.637 176.600 -0.102 0.000 1.050 69 K CA 1.787 58.073 56.287 -0.002 0.000 0.934 69 K CB -0.346 32.172 32.500 0.030 0.000 0.718 69 K HN 0.288 nan 8.250 nan 0.000 0.443 70 Q N 0.343 120.097 119.800 -0.077 0.000 2.234 70 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 70 Q C 2.028 177.942 176.000 -0.144 0.000 0.980 70 Q CA 1.096 56.847 55.803 -0.087 0.000 0.869 70 Q CB -0.047 28.658 28.738 -0.055 0.000 0.912 70 Q HN 0.331 nan 8.270 nan 0.000 0.436 71 I N 0.254 120.688 120.570 -0.226 0.000 2.500 71 I HA -0.172 3.998 4.170 0.000 0.000 0.252 71 I C 2.241 178.121 176.117 -0.396 0.000 1.142 71 I CA 0.857 61.981 61.300 -0.295 0.000 1.451 71 I CB -0.750 37.068 38.000 -0.303 0.000 1.093 71 I HN 0.184 nan 8.210 nan 0.000 0.430 72 K N 1.098 121.169 120.400 -0.548 0.000 2.097 72 K HA -0.211 4.109 4.320 0.000 0.000 0.206 72 K C 1.806 178.298 176.600 -0.179 0.000 1.049 72 K CA 1.462 57.508 56.287 -0.402 0.000 0.933 72 K CB 0.080 32.426 32.500 -0.257 0.000 0.717 72 K HN 0.187 nan 8.250 nan 0.000 0.442 73 N N 0.749 119.362 118.700 -0.145 0.000 2.037 73 N HA -0.182 4.558 4.740 0.000 0.000 0.196 73 N C 1.566 177.024 175.510 -0.086 0.000 1.034 73 N CA 1.913 54.909 53.050 -0.090 0.000 0.861 73 N CB -0.462 37.979 38.487 -0.076 0.000 1.039 73 N HN 0.248 nan 8.380 nan 0.000 0.427 74 V N -2.885 116.964 119.914 -0.108 0.000 3.592 74 V HA 0.359 4.479 4.120 0.000 0.000 0.272 74 V C 0.981 177.013 176.094 -0.104 0.000 1.228 74 V CA 0.325 62.563 62.300 -0.105 0.000 1.173 74 V CB -0.856 30.891 31.823 -0.126 0.000 0.873 74 V HN 0.341 nan 8.190 nan 0.000 0.476 75 G N -0.405 108.342 108.800 -0.089 0.000 2.314 75 G HA2 -0.010 3.950 3.960 0.000 0.000 0.292 75 G HA3 -0.010 3.950 3.960 0.000 0.000 0.292 75 G C 0.324 175.215 174.900 -0.015 0.000 1.059 75 G CA 0.244 45.317 45.100 -0.044 0.000 0.982 75 G HN 1.428 nan 8.290 nan 0.000 0.505 76 G N -1.426 107.348 108.800 -0.044 0.000 2.644 76 G HA2 0.711 4.671 3.960 0.000 0.000 0.307 76 G HA3 0.711 4.671 3.960 0.000 0.000 0.307 76 G C -0.407 174.638 174.900 0.243 0.000 1.250 76 G CA -0.714 44.468 45.100 0.136 0.000 0.996 76 G HN 0.448 nan 8.290 nan 0.000 0.489 77 Q N -0.655 119.452 119.800 0.511 0.000 2.266 77 Q HA 0.520 4.860 4.340 0.000 0.000 0.261 77 Q C -0.860 175.256 176.000 0.194 0.000 0.985 77 Q CA -0.794 55.132 55.803 0.204 0.000 0.873 77 Q CB 2.490 31.222 28.738 -0.011 0.000 1.306 77 Q HN 0.426 nan 8.270 nan 0.000 0.447 78 M N 2.636 122.382 119.600 0.244 0.000 2.072 78 M HA 0.335 4.815 4.480 0.000 0.000 0.331 78 M C -1.916 174.466 176.300 0.136 0.000 1.004 78 M CA -0.506 54.922 55.300 0.213 0.000 0.952 78 M CB 1.103 33.927 32.600 0.374 0.000 1.511 78 M HN 0.312 nan 8.290 nan 0.000 0.422 79 V N 5.998 125.974 119.914 0.102 0.000 2.378 79 V HA 0.526 4.646 4.120 0.000 0.000 0.288 79 V C -0.628 175.528 176.094 0.102 0.000 1.016 79 V CA -0.827 61.524 62.300 0.085 0.000 0.840 79 V CB 1.548 33.409 31.823 0.063 0.000 0.994 79 V HN 0.618 nan 8.190 nan 0.000 0.431 80 V N 5.263 125.252 119.914 0.125 0.000 2.370 80 V HA 0.450 4.570 4.120 0.000 0.000 0.279 80 V C 0.246 176.433 176.094 0.155 0.000 1.029 80 V CA -0.320 62.083 62.300 0.172 0.000 0.870 80 V CB 1.281 33.291 31.823 0.311 0.000 0.984 80 V HN 1.131 nan 8.190 nan 0.000 0.451 81 C N 3.105 122.476 119.300 0.119 0.000 2.719 81 C HA 0.945 5.405 4.460 0.000 0.000 0.327 81 C C 0.809 175.843 174.990 0.074 0.000 1.238 81 C CA -0.423 58.654 59.018 0.100 0.000 1.727 81 C CB 1.023 28.822 27.740 0.099 0.000 2.256 81 C HN 2.175 nan 8.230 nan 0.000 0.489 82 A N 0.833 123.691 122.820 0.064 0.000 2.800 82 A HA -0.035 4.285 4.320 0.000 0.000 0.292 82 A C -0.149 177.443 177.584 0.012 0.000 1.474 82 A CA 0.694 52.755 52.037 0.040 0.000 0.744 82 A CB -2.488 16.535 19.000 0.039 0.000 1.044 82 A HN 1.824 nan 8.150 nan 0.000 0.489 83 V N 1.798 121.712 119.914 -0.001 0.000 2.488 83 V HA 0.474 4.594 4.120 0.000 0.000 0.277 83 V C 1.170 177.220 176.094 -0.074 0.000 1.046 83 V CA 0.324 62.587 62.300 -0.063 0.000 0.986 83 V CB 1.500 33.268 31.823 -0.092 0.000 0.989 83 V HN 1.315 nan 8.190 nan 0.000 0.475 84 S N 5.381 121.024 115.700 -0.096 0.000 2.537 84 S HA 0.368 4.838 4.470 0.000 0.000 0.275 84 S C -1.641 172.896 174.600 -0.105 0.000 1.272 84 S CA -1.122 57.031 58.200 -0.079 0.000 1.050 84 S CB 1.468 64.629 63.200 -0.065 0.000 0.961 84 S HN 0.497 nan 8.310 nan 0.000 0.496 85 P HA -0.296 nan 4.420 nan 0.000 0.219 85 P C 1.734 178.979 177.300 -0.092 0.000 1.159 85 P CA 2.674 65.731 63.100 -0.071 0.000 0.944 85 P CB -0.285 31.388 31.700 -0.044 0.000 0.792 86 A N -1.290 121.479 122.820 -0.085 0.000 1.971 86 A HA -0.247 4.073 4.320 0.000 0.000 0.222 86 A C 2.357 179.848 177.584 -0.156 0.000 1.182 86 A CA 2.440 54.417 52.037 -0.098 0.000 0.649 86 A CB -1.763 17.185 19.000 -0.088 0.000 0.818 86 A HN 0.119 nan 8.150 nan 0.000 0.458 87 V N 0.304 120.090 119.914 -0.212 0.000 2.302 87 V HA -0.193 3.927 4.120 0.000 0.000 0.243 87 V C 2.566 178.405 176.094 -0.424 0.000 1.036 87 V CA 1.998 64.090 62.300 -0.347 0.000 1.020 87 V CB -0.569 31.010 31.823 -0.407 0.000 0.657 87 V HN 0.666 nan 8.190 nan 0.000 0.453 88 K N 0.782 120.985 120.400 -0.328 0.000 2.173 88 K HA -0.275 4.045 4.320 0.000 0.000 0.207 88 K C 2.243 178.807 176.600 -0.059 0.000 1.046 88 K CA 1.978 58.145 56.287 -0.199 0.000 0.929 88 K CB -0.279 32.163 32.500 -0.097 0.000 0.720 88 K HN 0.359 nan 8.250 nan 0.000 0.453 89 R N 0.385 120.841 120.500 -0.073 0.000 2.115 89 R HA -0.030 4.310 4.340 0.000 0.000 0.230 89 R C 2.452 178.764 176.300 0.020 0.000 1.111 89 R CA 0.836 56.926 56.100 -0.017 0.000 0.976 89 R CB -0.032 30.245 30.300 -0.038 0.000 0.870 89 R HN 0.224 nan 8.270 nan 0.000 0.445 90 L N -0.627 120.589 121.223 -0.013 0.000 2.049 90 L HA -0.072 4.268 4.340 0.000 0.000 0.203 90 L C 2.172 179.175 176.870 0.221 0.000 1.074 90 L CA 1.154 56.027 54.840 0.056 0.000 0.749 90 L CB -0.461 41.600 42.059 0.005 0.000 0.907 90 L HN 0.245 nan 8.230 nan 0.000 0.439 91 F N 0.635 120.599 119.950 0.024 0.000 2.120 91 F HA -0.310 4.217 4.527 0.000 0.000 0.300 91 F C 2.080 177.983 175.800 0.173 0.000 1.095 91 F CA 0.743 58.780 58.000 0.061 0.000 1.249 91 F CB -0.182 38.868 39.000 0.083 0.000 0.995 91 F HN 0.234 nan 8.300 nan 0.000 0.480 92 D N -0.452 120.179 120.400 0.385 0.000 2.348 92 D HA -0.113 4.527 4.640 0.000 0.000 0.216 92 D C 1.920 178.386 176.300 0.276 0.000 0.970 92 D CA 0.685 54.897 54.000 0.353 0.000 0.889 92 D CB -0.046 40.854 40.800 0.167 0.000 0.912 92 D HN 0.285 nan 8.370 nan 0.000 0.524 93 M N -0.425 119.282 119.600 0.178 0.000 2.567 93 M HA -0.022 4.458 4.480 0.000 0.000 0.261 93 M C 1.152 177.488 176.300 0.060 0.000 1.180 93 M CA 0.526 55.891 55.300 0.107 0.000 1.143 93 M CB 0.530 33.170 32.600 0.066 0.000 1.319 93 M HN -0.062 nan 8.290 nan 0.000 0.490 94 S N -1.061 114.658 115.700 0.032 0.000 2.556 94 S HA 0.271 4.741 4.470 0.000 0.000 0.216 94 S C 1.265 175.744 174.600 -0.202 0.000 0.970 94 S CA 0.333 58.502 58.200 -0.053 0.000 0.912 94 S CB 0.038 63.219 63.200 -0.032 0.000 0.790 94 S HN 0.665 nan 8.310 nan 0.000 0.504 95 G N 1.478 110.087 108.800 -0.319 0.000 2.249 95 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 95 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 95 G C 0.371 174.675 174.900 -0.993 0.000 1.036 95 G CA 0.463 44.942 45.100 -1.036 0.000 0.824 95 G HN 0.560 nan 8.290 nan 0.000 0.504 96 L N 0.066 120.931 121.223 -0.596 0.000 2.291 96 L HA 0.211 4.551 4.340 0.000 0.000 0.214 96 L C 2.599 179.148 176.870 -0.535 0.000 1.120 96 L CA 2.271 56.803 54.840 -0.512 0.000 0.799 96 L CB -0.705 41.062 42.059 -0.486 0.000 0.925 96 L HN 0.525 nan 8.230 nan 0.000 0.446 97 F N -0.878 118.943 119.950 -0.215 0.000 2.192 97 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 97 F C 1.995 177.695 175.800 -0.165 0.000 1.079 97 F CA 1.298 59.198 58.000 -0.166 0.000 1.303 97 F CB -1.506 37.462 39.000 -0.053 0.000 1.024 97 F HN 0.009 nan 8.300 nan 0.000 0.494 98 K N 1.139 121.396 120.400 -0.239 0.000 2.009 98 K HA -0.117 4.203 4.320 0.000 0.000 0.210 98 K C 2.155 178.637 176.600 -0.196 0.000 1.049 98 K CA 2.218 58.449 56.287 -0.094 0.000 0.929 98 K CB -0.497 31.856 32.500 -0.244 0.000 0.714 98 K HN 0.376 nan 8.250 nan 0.000 0.440 99 I N 0.234 120.583 120.570 -0.367 0.000 3.059 99 I HA 0.000 4.170 4.170 0.000 0.000 0.270 99 I C 0.902 176.648 176.117 -0.618 0.000 1.238 99 I CA 0.216 61.158 61.300 -0.596 0.000 1.478 99 I CB 0.385 37.968 38.000 -0.696 0.000 1.097 99 I HN 0.104 nan 8.210 nan 0.000 0.455 100 I N 0.874 121.215 120.570 -0.381 0.000 2.433 100 I HA 0.287 4.458 4.170 0.000 0.000 0.292 100 I C 0.139 176.193 176.117 -0.105 0.000 1.001 100 I CA -0.697 60.445 61.300 -0.263 0.000 1.119 100 I CB 1.461 39.226 38.000 -0.392 0.000 1.289 100 I HN -0.023 nan 8.210 nan 0.000 0.438 101 R N 6.211 126.696 120.500 -0.026 0.000 2.428 101 R HA 0.684 5.024 4.340 0.000 0.000 0.294 101 R C -1.655 174.683 176.300 0.063 0.000 1.000 101 R CA -0.432 55.684 56.100 0.026 0.000 0.960 101 R CB 1.462 31.781 30.300 0.031 0.000 1.076 101 R HN 0.474 nan 8.270 nan 0.000 0.475 102 V N 3.338 123.301 119.914 0.081 0.000 2.667 102 V HA 0.472 4.592 4.120 0.000 0.000 0.308 102 V C -0.388 175.745 176.094 0.066 0.000 1.048 102 V CA -0.725 61.641 62.300 0.109 0.000 0.928 102 V CB 1.856 33.769 31.823 0.150 0.000 1.004 102 V HN 0.788 nan 8.190 nan 0.000 0.444 103 E N 0.708 120.954 120.200 0.077 0.000 2.367 103 E HA 0.639 4.989 4.350 0.000 0.000 0.273 103 E C 0.649 177.296 176.600 0.078 0.000 0.903 103 E CA -0.170 56.269 56.400 0.065 0.000 0.764 103 E CB 2.306 32.079 29.700 0.122 0.000 1.252 103 E HN 0.613 nan 8.360 nan 0.000 0.446 104 A N 2.280 125.133 122.820 0.055 0.000 1.852 104 A HA -0.193 4.127 4.320 0.000 0.000 0.217 104 A C 0.597 178.273 177.584 0.155 0.000 1.215 104 A CA 2.524 54.614 52.037 0.088 0.000 0.641 104 A CB -0.559 18.488 19.000 0.078 0.000 0.838 104 A HN 0.670 nan 8.150 nan 0.000 0.450 105 D N -3.748 116.809 120.400 0.262 0.000 2.654 105 D HA 0.365 5.005 4.640 0.000 0.000 0.255 105 D C 0.590 176.971 176.300 0.136 0.000 1.101 105 D CA -0.133 53.967 54.000 0.166 0.000 1.116 105 D CB 0.400 41.279 40.800 0.132 0.000 1.348 105 D HN 0.226 nan 8.370 nan 0.000 0.609 106 E N -1.126 119.115 120.200 0.069 0.000 2.072 106 E HA -0.211 4.139 4.350 0.000 0.000 0.191 106 E C 1.609 178.220 176.600 0.018 0.000 0.985 106 E CA 1.003 57.431 56.400 0.047 0.000 0.801 106 E CB 0.106 29.822 29.700 0.026 0.000 0.750 106 E HN 0.378 nan 8.360 nan 0.000 0.452 107 Q N -0.392 119.379 119.800 -0.049 0.000 2.226 107 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 107 Q C 1.854 177.748 176.000 -0.176 0.000 0.975 107 Q CA 1.130 56.847 55.803 -0.144 0.000 0.866 107 Q CB -0.561 28.030 28.738 -0.245 0.000 0.915 107 Q HN 0.417 nan 8.270 nan 0.000 0.440 108 F N 1.022 120.977 119.950 0.007 0.000 2.456 108 F HA 0.041 4.568 4.527 0.000 0.000 0.298 108 F C 2.343 178.145 175.800 0.003 0.000 1.104 108 F CA 0.474 58.477 58.000 0.005 0.000 1.435 108 F CB -0.036 38.968 39.000 0.006 0.000 1.078 108 F HN 0.099 nan 8.300 nan 0.000 0.546 109 A N 0.314 123.232 122.820 0.163 0.000 1.872 109 A HA -0.091 4.229 4.320 0.000 0.000 0.214 109 A C 2.085 179.699 177.584 0.050 0.000 1.187 109 A CA 1.118 53.213 52.037 0.097 0.000 0.614 109 A CB -0.930 18.119 19.000 0.081 0.000 0.826 109 A HN 0.358 nan 8.150 nan 0.000 0.442 110 L N -0.617 120.625 121.223 0.031 0.000 2.201 110 L HA -0.191 4.149 4.340 0.000 0.000 0.212 110 L C 2.775 179.648 176.870 0.006 0.000 1.105 110 L CA 1.508 56.353 54.840 0.009 0.000 0.775 110 L CB -0.464 41.593 42.059 -0.004 0.000 0.913 110 L HN 0.596 nan 8.230 nan 0.000 0.440 111 Q N 0.354 120.168 119.800 0.023 0.000 2.172 111 Q HA -0.147 4.194 4.340 0.000 0.000 0.200 111 Q C 2.277 178.300 176.000 0.038 0.000 0.964 111 Q CA 1.294 57.119 55.803 0.036 0.000 0.855 111 Q CB 0.073 28.861 28.738 0.085 0.000 0.918 111 Q HN 0.508 nan 8.270 nan 0.000 0.444 112 A N 0.545 123.390 122.820 0.041 0.000 1.968 112 A HA -0.012 4.308 4.320 0.000 0.000 0.217 112 A C 1.430 178.981 177.584 -0.055 0.000 1.169 112 A CA 0.649 52.691 52.037 0.009 0.000 0.638 112 A CB -0.132 18.878 19.000 0.018 0.000 0.812 112 A HN 0.390 nan 8.150 nan 0.000 0.446 113 L N -0.289 120.888 121.223 -0.076 0.000 2.978 113 L HA 0.368 4.708 4.340 0.000 0.000 0.239 113 L C 1.119 177.954 176.870 -0.058 0.000 1.293 113 L CA 0.217 54.960 54.840 -0.162 0.000 1.085 113 L CB -0.367 41.579 42.059 -0.188 0.000 1.432 113 L HN 0.452 nan 8.230 nan 0.000 0.512 114 G N 0.575 109.361 108.800 -0.024 0.000 2.246 114 G HA2 -0.194 3.766 3.960 0.000 0.000 0.273 114 G HA3 -0.194 3.766 3.960 0.000 0.000 0.273 114 G C -0.073 174.836 174.900 0.014 0.000 1.055 114 G CA 0.307 45.412 45.100 0.008 0.000 0.851 114 G HN 0.355 nan 8.290 nan 0.000 0.500 115 V N 0.000 119.918 119.914 0.007 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.302 62.300 0.003 0.000 1.235 115 V CB 0.000 31.828 31.823 0.008 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556