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 3b48_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXKADILLV SHSKXITDGI KEXIEQXNAS EEITIHSLGG TSDGSLGSDP DATA SEQUENCE XKIIDTINEA DSDREFLIFA DLGSAVLSSE LAFDXLEEDQ QKHYHLVDAP DATA SEQUENCE LVEGAFASAI TAGVSDDLTQ ILAEAQNAGK KGWN 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.497 175.510 -0.021 0.000 1.280 -1 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 3 A N 2.465 125.249 122.820 -0.060 0.000 2.330 3 A HA 0.485 4.806 4.320 0.002 0.000 0.313 3 A C -0.907 176.693 177.584 0.026 0.000 1.124 3 A CA -0.726 51.288 52.037 -0.039 0.000 0.774 3 A CB 0.726 19.728 19.000 0.003 0.000 1.198 3 A HN 0.519 nan 8.150 nan 0.000 0.465 4 D N 2.698 123.142 120.400 0.072 0.000 2.280 4 D HA 0.307 4.949 4.640 0.002 0.000 0.243 4 D C -0.457 176.024 176.300 0.303 0.000 1.129 4 D CA 0.322 54.492 54.000 0.283 0.000 0.848 4 D CB 1.524 42.614 40.800 0.483 0.000 1.107 4 D HN 0.436 nan 8.370 nan 0.000 0.471 5 I N 3.339 124.087 120.570 0.295 0.000 2.297 5 I HA 0.102 4.273 4.170 0.002 0.000 0.291 5 I C -0.450 175.876 176.117 0.349 0.000 1.033 5 I CA -0.610 60.870 61.300 0.300 0.000 1.253 5 I CB 0.727 38.833 38.000 0.177 0.000 1.396 5 I HN 0.064 nan 8.210 nan 0.000 0.476 6 L N 8.052 129.472 121.223 0.330 0.000 2.272 6 L HA 0.453 4.795 4.340 0.002 0.000 0.289 6 L C -0.366 176.658 176.870 0.258 0.000 1.032 6 L CA -0.068 54.925 54.840 0.255 0.000 0.810 6 L CB 1.198 43.335 42.059 0.130 0.000 1.205 6 L HN 0.411 nan 8.230 nan 0.000 0.422 7 L N 4.791 126.138 121.223 0.206 0.000 2.280 7 L HA 0.662 5.003 4.340 0.002 0.000 0.287 7 L C -0.694 176.261 176.870 0.142 0.000 1.023 7 L CA -0.702 54.243 54.840 0.176 0.000 0.819 7 L CB 1.509 43.636 42.059 0.114 0.000 1.212 7 L HN 0.231 nan 8.230 nan 0.000 0.420 8 V N 1.823 121.823 119.914 0.143 0.000 2.555 8 V HA 0.752 4.873 4.120 0.002 0.000 0.302 8 V C -0.113 176.049 176.094 0.114 0.000 1.038 8 V CA -0.371 62.001 62.300 0.120 0.000 0.887 8 V CB 1.745 33.637 31.823 0.115 0.000 0.991 8 V HN 0.803 nan 8.190 nan 0.000 0.434 9 S N 0.503 116.275 115.700 0.118 0.000 2.587 9 S HA 0.400 4.871 4.470 0.002 0.000 0.269 9 S C 0.458 175.178 174.600 0.201 0.000 1.154 9 S CA -0.558 57.718 58.200 0.126 0.000 0.824 9 S CB 1.415 64.672 63.200 0.095 0.000 1.118 9 S HN 0.875 nan 8.310 nan 0.000 0.462 10 H N 0.588 119.680 119.070 0.036 0.000 2.421 10 H HA 0.026 4.585 4.556 0.004 0.000 0.298 10 H C 0.685 176.030 175.328 0.028 0.000 1.087 10 H CA 1.018 57.083 56.048 0.030 0.000 1.330 10 H CB 0.222 29.999 29.762 0.026 0.000 1.388 10 H HN 0.293 nan 8.280 nan 0.000 0.526 11 S N 0.680 116.475 115.700 0.158 0.000 2.422 11 S HA 0.180 4.652 4.470 0.002 0.000 0.308 11 S C -0.056 174.587 174.600 0.072 0.000 1.097 11 S CA -0.790 57.466 58.200 0.093 0.000 1.099 11 S CB 1.188 64.433 63.200 0.076 0.000 0.976 11 S HN 0.247 nan 8.310 nan 0.000 0.471 15 T N -1.630 112.951 114.554 0.045 0.000 2.867 15 T HA -0.093 4.259 4.350 0.002 0.000 0.268 15 T C 1.272 175.997 174.700 0.041 0.000 1.057 15 T CA 1.819 63.949 62.100 0.049 0.000 1.136 15 T CB -0.203 68.705 68.868 0.068 0.000 0.874 15 T HN 0.100 nan 8.240 nan 0.000 0.466 16 D N 1.564 121.986 120.400 0.037 0.000 2.123 16 D HA 0.093 4.734 4.640 0.002 0.000 0.200 16 D C 2.429 178.743 176.300 0.024 0.000 0.976 16 D CA 1.295 55.312 54.000 0.029 0.000 0.831 16 D CB -0.905 39.912 40.800 0.027 0.000 0.974 16 D HN 0.554 nan 8.370 nan 0.000 0.469 17 G N 0.903 109.717 108.800 0.024 0.000 2.421 17 G HA2 -0.205 3.757 3.960 0.002 0.000 0.216 17 G HA3 -0.205 3.757 3.960 0.002 0.000 0.216 17 G C 1.790 176.705 174.900 0.025 0.000 1.171 17 G CA 0.431 45.543 45.100 0.021 0.000 0.775 17 G HN 0.267 nan 8.290 nan 0.000 0.543 18 I N 0.660 121.246 120.570 0.026 0.000 2.163 18 I HA -0.197 3.975 4.170 0.002 0.000 0.243 18 I C 2.671 178.812 176.117 0.040 0.000 1.085 18 I CA 1.647 62.968 61.300 0.035 0.000 1.347 18 I CB -0.261 37.748 38.000 0.015 0.000 1.044 18 I HN 0.175 nan 8.210 nan 0.000 0.408 19 K N 1.390 121.803 120.400 0.022 0.000 2.044 19 K HA -0.219 4.102 4.320 0.002 0.000 0.210 19 K C 1.255 177.860 176.600 0.009 0.000 1.049 19 K CA 1.355 57.645 56.287 0.006 0.000 0.927 19 K CB -0.113 32.389 32.500 0.004 0.000 0.713 19 K HN 0.279 nan 8.250 nan 0.000 0.443 23 E N 1.962 122.134 120.200 -0.047 0.000 2.338 23 E HA -0.068 4.283 4.350 0.002 0.000 0.197 23 E C 0.611 177.194 176.600 -0.029 0.000 1.007 23 E CA 0.515 56.888 56.400 -0.046 0.000 0.849 23 E CB 0.165 29.844 29.700 -0.035 0.000 0.774 23 E HN 0.383 nan 8.360 nan 0.000 0.506 27 A N 1.807 124.587 122.820 -0.065 0.000 2.431 27 A HA 0.345 4.667 4.320 0.002 0.000 0.239 27 A C 0.304 177.863 177.584 -0.042 0.000 1.230 27 A CA 0.128 52.137 52.037 -0.046 0.000 0.928 27 A CB 0.128 19.104 19.000 -0.039 0.000 1.006 27 A HN 0.478 nan 8.150 nan 0.000 0.520 28 S N -0.095 115.576 115.700 -0.049 0.000 2.438 28 S HA 0.274 4.745 4.470 0.002 0.000 0.316 28 S C 0.611 175.188 174.600 -0.040 0.000 1.084 28 S CA -0.339 57.836 58.200 -0.042 0.000 1.107 28 S CB 1.097 64.270 63.200 -0.046 0.000 0.981 28 S HN 0.453 nan 8.310 nan 0.000 0.466 29 E N 3.039 123.220 120.200 -0.032 0.000 2.333 29 E HA -0.141 4.210 4.350 0.002 0.000 0.198 29 E C 0.819 177.403 176.600 -0.027 0.000 1.007 29 E CA 1.157 57.540 56.400 -0.028 0.000 0.845 29 E CB 0.169 29.857 29.700 -0.021 0.000 0.766 29 E HN 0.784 nan 8.360 nan 0.000 0.507 30 E N -0.001 120.181 120.200 -0.029 0.000 2.358 30 E HA 0.004 4.355 4.350 0.002 0.000 0.195 30 E C 0.005 176.587 176.600 -0.029 0.000 1.010 30 E CA 0.316 56.699 56.400 -0.029 0.000 0.856 30 E CB 0.296 29.978 29.700 -0.031 0.000 0.795 30 E HN 0.205 nan 8.360 nan 0.000 0.504 31 I N 1.325 121.875 120.570 -0.035 0.000 2.353 31 I HA 0.232 4.404 4.170 0.002 0.000 0.293 31 I C -0.052 176.038 176.117 -0.045 0.000 0.992 31 I CA -0.137 61.142 61.300 -0.035 0.000 1.268 31 I CB 1.354 39.324 38.000 -0.050 0.000 1.387 31 I HN -0.176 nan 8.210 nan 0.000 0.478 32 T N 6.920 121.450 114.554 -0.039 0.000 2.841 32 T HA 0.680 5.031 4.350 0.002 0.000 0.283 32 T C -0.213 174.367 174.700 -0.199 0.000 1.000 32 T CA -0.364 61.660 62.100 -0.127 0.000 0.977 32 T CB 1.989 70.791 68.868 -0.110 0.000 0.979 32 T HN 0.203 nan 8.240 nan 0.000 0.446 33 I N 3.254 123.653 120.570 -0.285 0.000 2.404 33 I HA 0.345 4.517 4.170 0.002 0.000 0.293 33 I C -0.069 175.851 176.117 -0.329 0.000 0.992 33 I CA -0.644 60.539 61.300 -0.195 0.000 1.149 33 I CB 1.198 39.143 38.000 -0.093 0.000 1.315 33 I HN 0.572 nan 8.210 nan 0.000 0.446 34 H N 3.886 122.991 119.070 0.058 0.000 2.646 34 H HA 0.272 4.829 4.556 0.002 0.000 0.328 34 H C -0.555 174.808 175.328 0.058 0.000 0.998 34 H CA -0.626 55.457 56.048 0.059 0.000 1.225 34 H CB 2.114 31.919 29.762 0.072 0.000 1.457 34 H HN 0.433 nan 8.280 nan 0.000 0.505 35 S N 4.333 120.115 115.700 0.136 0.000 2.494 35 S HA 0.153 4.625 4.470 0.002 0.000 0.312 35 S C 0.839 175.502 174.600 0.104 0.000 1.121 35 S CA -0.641 57.620 58.200 0.101 0.000 1.068 35 S CB -0.639 62.600 63.200 0.064 0.000 1.141 35 S HN 0.496 nan 8.310 nan 0.000 0.527 36 L N 4.459 125.747 121.223 0.108 0.000 3.017 36 L HA 0.396 4.737 4.340 0.002 0.000 0.255 36 L C 1.300 178.218 176.870 0.079 0.000 1.247 36 L CA -0.634 54.259 54.840 0.089 0.000 1.038 36 L CB -0.108 42.003 42.059 0.087 0.000 1.380 36 L HN 0.634 nan 8.230 nan 0.000 0.548 37 G N -0.342 108.504 108.800 0.078 0.000 2.476 37 G HA2 0.524 4.485 3.960 0.002 0.000 0.269 37 G HA3 0.524 4.485 3.960 0.002 0.000 0.269 37 G C 0.276 175.211 174.900 0.058 0.000 1.195 37 G CA 0.514 45.660 45.100 0.077 0.000 0.843 37 G HN 0.325 nan 8.290 nan 0.000 0.545 38 G N -0.389 108.442 108.800 0.053 0.000 2.663 38 G HA2 0.321 4.283 3.960 0.002 0.000 0.686 38 G HA3 0.321 4.283 3.960 0.002 0.000 0.686 38 G C 0.166 175.071 174.900 0.008 0.000 1.288 38 G CA 0.258 45.373 45.100 0.024 0.000 0.836 38 G HN 1.766 nan 8.290 nan 0.000 0.584 39 T N -2.187 112.360 114.554 -0.011 0.000 2.833 39 T HA 0.652 5.004 4.350 0.002 0.000 0.292 39 T C 2.309 177.007 174.700 -0.002 0.000 1.031 39 T CA 1.199 63.290 62.100 -0.015 0.000 0.937 39 T CB 0.851 69.700 68.868 -0.030 0.000 1.256 39 T HN 2.318 nan 8.240 nan 0.000 0.551 40 S N 0.925 116.623 115.700 -0.004 0.000 2.372 40 S HA -0.245 4.227 4.470 0.002 0.000 0.227 40 S C 1.384 175.985 174.600 0.002 0.000 1.044 40 S CA 1.766 59.966 58.200 0.000 0.000 1.050 40 S CB -1.107 62.091 63.200 -0.003 0.000 0.901 40 S HN 0.943 nan 8.310 nan 0.000 0.447 41 D N 0.270 120.669 120.400 -0.001 0.000 2.325 41 D HA 0.271 4.912 4.640 0.002 0.000 0.225 41 D C 1.347 177.649 176.300 0.003 0.000 1.096 41 D CA 0.549 54.550 54.000 0.001 0.000 0.844 41 D CB -0.465 40.334 40.800 -0.001 0.000 0.925 41 D HN 0.710 nan 8.370 nan 0.000 0.513 42 G N -0.077 108.726 108.800 0.005 0.000 2.179 42 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 42 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 42 G C 0.552 175.454 174.900 0.004 0.000 0.977 42 G CA 0.317 45.422 45.100 0.009 0.000 0.641 42 G HN 0.454 nan 8.290 nan 0.000 0.533 43 S N -0.246 115.450 115.700 -0.006 0.000 2.580 43 S HA 0.366 4.837 4.470 0.002 0.000 0.261 43 S C 0.937 175.521 174.600 -0.028 0.000 1.366 43 S CA -0.214 57.977 58.200 -0.015 0.000 0.996 43 S CB 0.427 63.613 63.200 -0.024 0.000 0.902 43 S HN 0.457 nan 8.310 nan 0.000 0.566 44 L N 2.371 123.573 121.223 -0.036 0.000 2.500 44 L HA 0.456 4.798 4.340 0.002 0.000 0.272 44 L C 0.970 177.713 176.870 -0.212 0.000 1.149 44 L CA 0.275 55.076 54.840 -0.064 0.000 0.897 44 L CB -0.616 41.431 42.059 -0.020 0.000 1.178 44 L HN 0.907 nan 8.230 nan 0.000 0.473 45 G N 2.133 110.750 108.800 -0.306 0.000 2.362 45 G HA2 0.238 4.199 3.960 0.002 0.000 0.288 45 G HA3 0.238 4.199 3.960 0.002 0.000 0.288 45 G C -1.597 173.210 174.900 -0.155 0.000 1.305 45 G CA -0.683 44.142 45.100 -0.460 0.000 0.910 45 G HN 0.442 nan 8.290 nan 0.000 0.518 46 S N -0.395 115.259 115.700 -0.076 0.000 2.556 46 S HA 0.697 5.168 4.470 0.002 0.000 0.271 46 S C -1.969 172.638 174.600 0.013 0.000 1.135 46 S CA -0.651 57.561 58.200 0.021 0.000 0.858 46 S CB 2.291 65.550 63.200 0.098 0.000 1.114 46 S HN 0.810 nan 8.310 nan 0.000 0.468 47 D N 2.394 122.808 120.400 0.022 0.000 2.505 47 D HA 0.495 5.136 4.640 0.002 0.000 0.250 47 D C -2.385 173.930 176.300 0.024 0.000 1.164 47 D CA -1.697 52.312 54.000 0.015 0.000 0.870 47 D CB 1.511 42.315 40.800 0.006 0.000 1.160 47 D HN 0.107 nan 8.370 nan 0.000 0.549 51 I N 2.098 122.668 120.570 -0.001 0.000 2.202 51 I HA -0.214 3.957 4.170 0.002 0.000 0.242 51 I C 2.000 178.082 176.117 -0.058 0.000 1.091 51 I CA 1.008 62.305 61.300 -0.005 0.000 1.368 51 I CB -0.151 37.896 38.000 0.078 0.000 1.058 51 I HN 0.135 nan 8.210 nan 0.000 0.410 52 I N 0.824 121.363 120.570 -0.052 0.000 2.127 52 I HA -0.318 3.854 4.170 0.002 0.000 0.241 52 I C 2.229 178.286 176.117 -0.100 0.000 1.075 52 I CA 1.828 63.075 61.300 -0.089 0.000 1.334 52 I CB -1.392 36.563 38.000 -0.075 0.000 1.040 52 I HN 0.273 nan 8.210 nan 0.000 0.405 53 D N 0.690 121.048 120.400 -0.070 0.000 2.116 53 D HA -0.158 4.483 4.640 0.002 0.000 0.193 53 D C 2.186 178.435 176.300 -0.085 0.000 0.998 53 D CA 1.801 55.765 54.000 -0.061 0.000 0.836 53 D CB -0.403 40.376 40.800 -0.035 0.000 0.951 53 D HN 0.289 nan 8.370 nan 0.000 0.449 54 T N 1.462 115.946 114.554 -0.117 0.000 2.652 54 T HA -0.134 4.218 4.350 0.002 0.000 0.267 54 T C 1.964 176.530 174.700 -0.225 0.000 1.039 54 T CA 0.718 62.703 62.100 -0.192 0.000 1.153 54 T CB -0.143 68.543 68.868 -0.303 0.000 0.863 54 T HN 0.058 nan 8.240 nan 0.000 0.428 55 I N 2.302 122.685 120.570 -0.312 0.000 2.151 55 I HA -0.162 4.010 4.170 0.002 0.000 0.243 55 I C 2.173 178.164 176.117 -0.210 0.000 1.080 55 I CA 1.340 62.350 61.300 -0.483 0.000 1.339 55 I CB -1.473 36.198 38.000 -0.548 0.000 1.039 55 I HN 0.241 nan 8.210 nan 0.000 0.409 56 N N 0.826 119.445 118.700 -0.135 0.000 2.309 56 N HA -0.164 4.577 4.740 0.002 0.000 0.182 56 N C 1.741 177.237 175.510 -0.023 0.000 1.018 56 N CA 0.936 53.948 53.050 -0.064 0.000 0.876 56 N CB -0.142 38.310 38.487 -0.059 0.000 0.972 56 N HN 0.536 nan 8.380 nan 0.000 0.434 57 E N 0.350 120.537 120.200 -0.021 0.000 2.216 57 E HA 0.107 4.459 4.350 0.002 0.000 0.192 57 E C 0.467 177.095 176.600 0.048 0.000 0.988 57 E CA 0.056 56.464 56.400 0.013 0.000 0.834 57 E CB 0.150 29.859 29.700 0.016 0.000 0.772 57 E HN 0.246 nan 8.360 nan 0.000 0.479 58 A N 1.904 124.767 122.820 0.071 0.000 2.425 58 A HA 0.052 4.373 4.320 0.002 0.000 0.249 58 A C -0.269 177.396 177.584 0.136 0.000 1.084 58 A CA -0.529 51.601 52.037 0.155 0.000 0.781 58 A CB 0.319 19.522 19.000 0.339 0.000 1.019 58 A HN -0.053 nan 8.150 nan 0.000 0.490 59 D N 1.216 121.674 120.400 0.097 0.000 2.400 59 D HA 0.135 4.776 4.640 0.002 0.000 0.238 59 D C 0.746 177.071 176.300 0.041 0.000 1.157 59 D CA 0.480 54.512 54.000 0.053 0.000 0.889 59 D CB 0.762 41.575 40.800 0.021 0.000 1.199 59 D HN 0.386 nan 8.370 nan 0.000 0.436 60 S N 0.334 116.048 115.700 0.023 0.000 2.710 60 S HA -0.046 4.426 4.470 0.002 0.000 0.224 60 S C 0.589 175.113 174.600 -0.125 0.000 0.948 60 S CA -0.255 57.952 58.200 0.013 0.000 0.949 60 S CB -0.069 63.173 63.200 0.071 0.000 0.778 60 S HN 0.450 nan 8.310 nan 0.000 0.498 61 D N 0.421 120.716 120.400 -0.176 0.000 2.440 61 D HA 0.067 4.709 4.640 0.002 0.000 0.216 61 D C 0.345 176.422 176.300 -0.370 0.000 1.150 61 D CA -0.264 53.602 54.000 -0.224 0.000 0.832 61 D CB 0.132 40.879 40.800 -0.088 0.000 0.992 61 D HN 0.152 nan 8.370 nan 0.000 0.502 62 R N 0.831 121.014 120.500 -0.528 0.000 2.532 62 R HA 0.328 4.669 4.340 0.002 0.000 0.295 62 R C -0.134 175.600 176.300 -0.942 0.000 0.968 62 R CA -0.724 55.037 56.100 -0.565 0.000 0.916 62 R CB 1.572 31.623 30.300 -0.415 0.000 1.124 62 R HN -0.006 nan 8.270 nan 0.000 0.463 63 E N 2.489 122.352 120.200 -0.561 0.000 2.331 63 E HA 0.148 4.500 4.350 0.002 0.000 0.272 63 E C -0.660 175.612 176.600 -0.546 0.000 1.036 63 E CA 0.025 56.212 56.400 -0.355 0.000 0.864 63 E CB 0.586 30.287 29.700 0.001 0.000 1.035 63 E HN 0.280 nan 8.360 nan 0.000 0.408 64 F N 1.767 121.810 119.950 0.156 0.000 2.375 64 F HA 0.312 4.840 4.527 0.002 0.000 0.361 64 F C 0.246 176.033 175.800 -0.022 0.000 1.117 64 F CA -0.671 57.348 58.000 0.032 0.000 1.037 64 F CB 0.579 39.552 39.000 -0.045 0.000 1.192 64 F HN 0.075 nan 8.300 nan 0.000 0.452 65 L N 5.483 126.789 121.223 0.139 0.000 2.264 65 L HA 0.419 4.761 4.340 0.002 0.000 0.287 65 L C -0.590 176.223 176.870 -0.095 0.000 1.039 65 L CA -0.483 54.359 54.840 0.003 0.000 0.829 65 L CB 0.489 42.629 42.059 0.135 0.000 1.211 65 L HN 0.429 nan 8.230 nan 0.000 0.427 66 I N 3.707 124.072 120.570 -0.343 0.000 2.315 66 I HA 0.358 4.529 4.170 0.002 0.000 0.291 66 I C -0.209 175.663 176.117 -0.410 0.000 1.006 66 I CA -0.173 60.964 61.300 -0.272 0.000 1.265 66 I CB 0.562 38.352 38.000 -0.351 0.000 1.387 66 I HN 0.298 nan 8.210 nan 0.000 0.475 67 F N 4.311 124.266 119.950 0.009 0.000 2.532 67 F HA 0.782 5.310 4.527 0.001 0.000 0.321 67 F C 0.354 176.171 175.800 0.028 0.000 1.089 67 F CA -0.660 57.352 58.000 0.020 0.000 0.926 67 F CB 2.139 41.157 39.000 0.028 0.000 1.168 67 F HN 0.524 nan 8.300 nan 0.000 0.459 68 A N 1.424 124.355 122.820 0.186 0.000 2.556 68 A HA 0.623 4.944 4.320 0.002 0.000 0.294 68 A C -0.648 176.995 177.584 0.098 0.000 1.091 68 A CA -0.647 51.461 52.037 0.119 0.000 0.704 68 A CB 1.263 20.309 19.000 0.076 0.000 1.300 68 A HN 0.694 nan 8.150 nan 0.000 0.406 69 D N 0.045 120.480 120.400 0.059 0.000 2.527 69 D HA 0.356 4.997 4.640 0.002 0.000 0.249 69 D C 0.519 176.814 176.300 -0.008 0.000 1.029 69 D CA 1.370 55.386 54.000 0.027 0.000 0.951 69 D CB -0.480 40.326 40.800 0.010 0.000 1.093 69 D HN 0.725 nan 8.370 nan 0.000 0.464 70 L N -5.147 116.046 121.223 -0.051 0.000 2.630 70 L HA 0.754 5.095 4.340 0.002 0.000 0.258 70 L C 0.972 177.759 176.870 -0.138 0.000 1.072 70 L CA -0.611 54.178 54.840 -0.086 0.000 0.885 70 L CB 1.141 43.138 42.059 -0.104 0.000 1.502 70 L HN 0.286 nan 8.230 nan 0.000 0.406 71 G N 0.642 109.381 108.800 -0.102 0.000 2.665 71 G HA2 -0.427 3.534 3.960 0.002 0.000 0.326 71 G HA3 -0.427 3.534 3.960 0.002 0.000 0.326 71 G C 1.036 175.965 174.900 0.048 0.000 1.231 71 G CA 1.951 47.014 45.100 -0.062 0.000 0.992 71 G HN 1.630 nan 8.290 nan 0.000 0.549 72 S N 0.958 116.793 115.700 0.225 0.000 2.489 72 S HA 0.335 4.806 4.470 0.002 0.000 0.228 72 S C 2.590 177.304 174.600 0.190 0.000 0.995 72 S CA 1.436 59.797 58.200 0.269 0.000 0.934 72 S CB -0.445 62.971 63.200 0.360 0.000 0.771 72 S HN 1.773 nan 8.310 nan 0.000 0.522 73 A N 0.873 123.798 122.820 0.175 0.000 1.929 73 A HA 0.123 4.445 4.320 0.002 0.000 0.216 73 A C 2.257 179.894 177.584 0.089 0.000 1.176 73 A CA 1.394 53.510 52.037 0.131 0.000 0.628 73 A CB -0.826 18.241 19.000 0.112 0.000 0.816 73 A HN 0.449 nan 8.150 nan 0.000 0.444 74 V N 0.386 120.337 119.914 0.062 0.000 2.307 74 V HA -0.237 3.884 4.120 0.002 0.000 0.245 74 V C 2.564 178.693 176.094 0.057 0.000 1.045 74 V CA 1.888 64.217 62.300 0.049 0.000 1.024 74 V CB -0.805 31.035 31.823 0.027 0.000 0.651 74 V HN 0.572 nan 8.190 nan 0.000 0.449 75 L N -0.230 121.029 121.223 0.060 0.000 2.042 75 L HA -0.174 4.167 4.340 0.002 0.000 0.210 75 L C 2.626 179.535 176.870 0.064 0.000 1.076 75 L CA 1.765 56.639 54.840 0.056 0.000 0.749 75 L CB -0.818 41.275 42.059 0.057 0.000 0.893 75 L HN 0.291 nan 8.230 nan 0.000 0.432 76 S N -0.507 115.238 115.700 0.076 0.000 2.368 76 S HA -0.152 4.319 4.470 0.002 0.000 0.225 76 S C 2.214 176.874 174.600 0.099 0.000 1.030 76 S CA 1.538 59.783 58.200 0.076 0.000 0.999 76 S CB -0.125 63.123 63.200 0.079 0.000 0.844 76 S HN 0.358 nan 8.310 nan 0.000 0.459 77 S N 1.481 117.252 115.700 0.119 0.000 2.399 77 S HA -0.099 4.372 4.470 0.002 0.000 0.231 77 S C 1.817 176.550 174.600 0.222 0.000 1.022 77 S CA 0.987 59.297 58.200 0.183 0.000 0.983 77 S CB -0.241 63.035 63.200 0.126 0.000 0.803 77 S HN 0.585 nan 8.310 nan 0.000 0.480 78 E N 1.102 121.377 120.200 0.125 0.000 2.076 78 E HA 0.040 4.391 4.350 0.002 0.000 0.190 78 E C 1.991 178.640 176.600 0.082 0.000 0.979 78 E CA 0.639 57.092 56.400 0.088 0.000 0.807 78 E CB -0.274 29.450 29.700 0.040 0.000 0.761 78 E HN 0.377 nan 8.360 nan 0.000 0.454 79 L N 1.029 122.290 121.223 0.062 0.000 2.131 79 L HA -0.167 4.175 4.340 0.002 0.000 0.210 79 L C 2.628 179.503 176.870 0.008 0.000 1.092 79 L CA 0.848 55.711 54.840 0.037 0.000 0.759 79 L CB -0.563 41.512 42.059 0.026 0.000 0.903 79 L HN 0.150 nan 8.230 nan 0.000 0.435 80 A N 0.251 123.078 122.820 0.012 0.000 1.908 80 A HA -0.297 4.024 4.320 0.002 0.000 0.218 80 A C 2.194 179.636 177.584 -0.237 0.000 1.181 80 A CA 1.768 53.766 52.037 -0.064 0.000 0.627 80 A CB -0.926 18.096 19.000 0.035 0.000 0.818 80 A HN 0.419 nan 8.150 nan 0.000 0.445 81 F N 1.348 120.983 119.950 -0.526 0.000 2.091 81 F HA -0.160 4.370 4.527 0.005 0.000 0.299 81 F C 1.006 176.598 175.800 -0.347 0.000 1.103 81 F CA 1.369 58.958 58.000 -0.685 0.000 1.228 81 F CB -0.307 38.369 39.000 -0.540 0.000 0.984 81 F HN 0.206 nan 8.300 nan 0.000 0.477 85 E N 0.813 120.904 120.200 -0.181 0.000 2.371 85 E HA 0.028 4.379 4.350 0.002 0.000 0.257 85 E C 0.555 177.069 176.600 -0.144 0.000 1.134 85 E CA -0.069 56.250 56.400 -0.136 0.000 0.919 85 E CB 1.192 30.846 29.700 -0.077 0.000 1.025 85 E HN 0.683 nan 8.360 nan 0.000 0.438 86 E N 1.310 121.443 120.200 -0.113 0.000 2.086 86 E HA -0.303 4.049 4.350 0.002 0.000 0.200 86 E C 1.294 177.856 176.600 -0.063 0.000 1.012 86 E CA 2.138 58.479 56.400 -0.098 0.000 0.812 86 E CB 0.043 29.705 29.700 -0.063 0.000 0.743 86 E HN 0.512 nan 8.360 nan 0.000 0.453 87 D N -0.554 119.833 120.400 -0.020 0.000 2.144 87 D HA -0.167 4.475 4.640 0.002 0.000 0.200 87 D C 1.999 178.359 176.300 0.100 0.000 0.978 87 D CA 1.349 55.365 54.000 0.026 0.000 0.833 87 D CB 0.034 40.876 40.800 0.070 0.000 0.961 87 D HN 0.311 nan 8.370 nan 0.000 0.470 88 Q N -0.307 119.554 119.800 0.102 0.000 2.079 88 Q HA -0.151 4.190 4.340 0.002 0.000 0.200 88 Q C 2.354 178.445 176.000 0.151 0.000 0.974 88 Q CA 1.060 56.975 55.803 0.187 0.000 0.840 88 Q CB -0.165 28.592 28.738 0.032 0.000 0.898 88 Q HN 0.461 nan 8.270 nan 0.000 0.430 89 Q N 0.432 120.199 119.800 -0.055 0.000 2.234 89 Q HA -0.178 4.163 4.340 0.002 0.000 0.206 89 Q C 1.602 177.672 176.000 0.116 0.000 0.980 89 Q CA 0.983 56.713 55.803 -0.121 0.000 0.869 89 Q CB 0.061 28.520 28.738 -0.465 0.000 0.912 89 Q HN -0.016 nan 8.270 nan 0.000 0.436 90 K N -0.687 119.721 120.400 0.014 0.000 2.426 90 K HA -0.025 4.296 4.320 0.002 0.000 0.193 90 K C 0.846 177.340 176.600 -0.178 0.000 1.028 90 K CA 0.567 56.822 56.287 -0.054 0.000 1.047 90 K CB 0.330 32.767 32.500 -0.106 0.000 0.821 90 K HN 0.205 nan 8.250 nan 0.000 0.513 91 H N -1.567 117.552 119.070 0.081 0.000 2.551 91 H HA 0.053 4.610 4.556 0.002 0.000 0.271 91 H C -0.748 174.550 175.328 -0.049 0.000 0.984 91 H CA 0.009 56.083 56.048 0.043 0.000 1.164 91 H CB 0.116 29.950 29.762 0.120 0.000 1.437 91 H HN 0.056 nan 8.280 nan 0.000 0.550 92 Y N 2.492 122.723 120.300 -0.114 0.000 2.367 92 Y HA 0.210 4.760 4.550 0.001 0.000 0.342 92 Y C -0.442 175.297 175.900 -0.268 0.000 0.979 92 Y CA -0.626 57.483 58.100 0.014 0.000 1.161 92 Y CB 0.285 38.868 38.460 0.205 0.000 1.155 92 Y HN 0.079 nan 8.280 nan 0.000 0.503 93 H N 7.823 126.868 119.070 -0.042 0.000 2.860 93 H HA 0.274 4.831 4.556 0.002 0.000 0.312 93 H C -0.857 174.313 175.328 -0.262 0.000 0.995 93 H CA -0.746 55.252 56.048 -0.084 0.000 1.311 93 H CB 1.252 30.980 29.762 -0.057 0.000 1.478 93 H HN 0.679 nan 8.280 nan 0.000 0.508 94 L N 3.571 124.733 121.223 -0.100 0.000 2.418 94 L HA 0.117 4.458 4.340 0.002 0.000 0.274 94 L C 0.265 177.019 176.870 -0.194 0.000 1.135 94 L CA -0.492 54.251 54.840 -0.161 0.000 0.870 94 L CB 0.408 42.428 42.059 -0.066 0.000 1.154 94 L HN 0.236 nan 8.230 nan 0.000 0.462 95 V N 2.183 121.876 119.914 -0.369 0.000 2.383 95 V HA 0.118 4.239 4.120 0.002 0.000 0.275 95 V C 0.093 176.060 176.094 -0.211 0.000 1.036 95 V CA -0.621 61.452 62.300 -0.378 0.000 0.889 95 V CB 1.450 32.800 31.823 -0.789 0.000 0.985 95 V HN 0.579 nan 8.190 nan 0.000 0.459 96 D N 4.402 124.745 120.400 -0.096 0.000 2.435 96 D HA 0.559 5.200 4.640 0.002 0.000 0.230 96 D C -0.044 176.267 176.300 0.018 0.000 1.215 96 D CA 0.475 54.456 54.000 -0.033 0.000 0.947 96 D CB 0.664 41.448 40.800 -0.025 0.000 1.048 96 D HN 0.849 nan 8.370 nan 0.000 0.512 97 A N 3.863 126.724 122.820 0.068 0.000 2.605 97 A HA 0.569 4.890 4.320 0.002 0.000 0.294 97 A C -2.752 174.924 177.584 0.153 0.000 1.062 97 A CA -1.201 50.920 52.037 0.139 0.000 0.682 97 A CB 1.261 20.431 19.000 0.284 0.000 1.278 97 A HN 0.297 nan 8.150 nan 0.000 0.410 98 P HA 0.084 nan 4.420 nan 0.000 0.264 98 P C 0.954 178.320 177.300 0.111 0.000 1.183 98 P CA -0.184 62.962 63.100 0.077 0.000 0.763 98 P CB 0.568 32.284 31.700 0.026 0.000 0.807 99 L N 5.360 126.641 121.223 0.097 0.000 1.971 99 L HA -0.217 4.124 4.340 0.002 0.000 0.215 99 L C 2.158 179.013 176.870 -0.025 0.000 1.072 99 L CA 2.088 56.980 54.840 0.087 0.000 0.758 99 L CB -1.066 41.038 42.059 0.075 0.000 0.889 99 L HN 0.208 nan 8.230 nan 0.000 0.433 100 V N -0.625 119.274 119.914 -0.025 0.000 2.273 100 V HA -0.192 3.930 4.120 0.002 0.000 0.242 100 V C 2.454 178.512 176.094 -0.061 0.000 1.035 100 V CA 1.791 64.061 62.300 -0.050 0.000 1.013 100 V CB -0.673 31.119 31.823 -0.051 0.000 0.652 100 V HN 0.417 nan 8.190 nan 0.000 0.452 101 E N 0.962 121.129 120.200 -0.056 0.000 2.106 101 E HA -0.063 4.288 4.350 0.002 0.000 0.192 101 E C 2.241 178.835 176.600 -0.011 0.000 0.984 101 E CA 1.262 57.632 56.400 -0.049 0.000 0.806 101 E CB -0.692 28.967 29.700 -0.069 0.000 0.750 101 E HN 0.573 nan 8.360 nan 0.000 0.458 102 G N 0.876 109.664 108.800 -0.020 0.000 2.404 102 G HA2 -0.213 3.748 3.960 0.002 0.000 0.215 102 G HA3 -0.213 3.748 3.960 0.002 0.000 0.215 102 G C 1.706 176.437 174.900 -0.282 0.000 1.174 102 G CA 0.813 45.924 45.100 0.018 0.000 0.780 102 G HN 0.375 nan 8.290 nan 0.000 0.537 103 A N 0.386 122.714 122.820 -0.820 0.000 1.883 103 A HA -0.000 4.321 4.320 0.002 0.000 0.217 103 A C 2.212 179.541 177.584 -0.425 0.000 1.186 103 A CA 1.673 52.982 52.037 -1.214 0.000 0.624 103 A CB -0.656 17.768 19.000 -0.960 0.000 0.822 103 A HN 0.379 nan 8.150 nan 0.000 0.444 104 F N 0.693 120.452 119.950 -0.317 0.000 2.075 104 F HA -0.106 4.422 4.527 0.002 0.000 0.297 104 F C 2.610 178.333 175.800 -0.128 0.000 1.113 104 F CA 1.578 59.472 58.000 -0.177 0.000 1.218 104 F CB -0.299 38.623 39.000 -0.129 0.000 0.984 104 F HN 0.254 nan 8.300 nan 0.000 0.472 105 A N -0.974 121.934 122.820 0.146 0.000 1.933 105 A HA -0.160 4.161 4.320 0.002 0.000 0.218 105 A C 2.301 179.881 177.584 -0.007 0.000 1.175 105 A CA 1.987 54.073 52.037 0.083 0.000 0.628 105 A CB -1.116 17.935 19.000 0.085 0.000 0.814 105 A HN 0.428 nan 8.150 nan 0.000 0.444 106 S N -0.378 115.310 115.700 -0.020 0.000 2.387 106 S HA 0.048 4.519 4.470 0.002 0.000 0.226 106 S C 2.306 176.887 174.600 -0.032 0.000 1.026 106 S CA 0.955 59.176 58.200 0.034 0.000 0.972 106 S CB -0.375 62.965 63.200 0.233 0.000 0.814 106 S HN 0.783 nan 8.310 nan 0.000 0.477 107 A N 2.082 124.825 122.820 -0.129 0.000 1.908 107 A HA -0.083 4.238 4.320 0.002 0.000 0.218 107 A C 1.994 179.471 177.584 -0.179 0.000 1.181 107 A CA 1.147 53.082 52.037 -0.170 0.000 0.627 107 A CB -0.657 18.177 19.000 -0.275 0.000 0.818 107 A HN 0.402 nan 8.150 nan 0.000 0.445 108 I N -0.033 120.404 120.570 -0.221 0.000 2.099 108 I HA -0.219 3.953 4.170 0.002 0.000 0.239 108 I C 2.591 178.653 176.117 -0.091 0.000 1.066 108 I CA 2.281 63.478 61.300 -0.172 0.000 1.324 108 I CB -1.890 36.027 38.000 -0.138 0.000 1.037 108 I HN 0.276 nan 8.210 nan 0.000 0.401 109 T N 1.397 115.916 114.554 -0.058 0.000 2.746 109 T HA -0.094 4.257 4.350 0.002 0.000 0.267 109 T C 2.006 176.686 174.700 -0.033 0.000 1.039 109 T CA 1.474 63.555 62.100 -0.033 0.000 1.142 109 T CB -0.386 68.474 68.868 -0.013 0.000 0.866 109 T HN 0.469 nan 8.240 nan 0.000 0.444 110 A N 1.268 124.068 122.820 -0.033 0.000 2.076 110 A HA 0.083 4.405 4.320 0.002 0.000 0.220 110 A C 2.505 180.065 177.584 -0.039 0.000 1.160 110 A CA 1.685 53.704 52.037 -0.030 0.000 0.653 110 A CB -1.149 17.841 19.000 -0.017 0.000 0.801 110 A HN 0.530 nan 8.150 nan 0.000 0.455 111 G N -1.681 107.088 108.800 -0.052 0.000 2.534 111 G HA2 0.126 4.087 3.960 0.002 0.000 0.217 111 G HA3 0.126 4.087 3.960 0.002 0.000 0.217 111 G C 1.081 175.956 174.900 -0.040 0.000 1.128 111 G CA 1.200 46.269 45.100 -0.051 0.000 0.784 111 G HN 0.365 nan 8.290 nan 0.000 0.542 112 V N -0.829 119.063 119.914 -0.036 0.000 3.604 112 V HA 0.340 4.462 4.120 0.002 0.000 0.277 112 V C 0.498 176.578 176.094 -0.023 0.000 1.399 112 V CA 0.762 63.045 62.300 -0.028 0.000 1.034 112 V CB 1.095 32.901 31.823 -0.027 0.000 0.824 112 V HN 0.321 nan 8.190 nan 0.000 0.439 113 S N 0.620 116.305 115.700 -0.025 0.000 2.533 113 S HA 0.335 4.807 4.470 0.002 0.000 0.271 113 S C -0.732 173.854 174.600 -0.024 0.000 1.143 113 S CA -0.157 58.030 58.200 -0.022 0.000 0.891 113 S CB 1.885 65.073 63.200 -0.020 0.000 1.105 113 S HN 0.440 nan 8.310 nan 0.000 0.468 114 D N 1.546 121.932 120.400 -0.023 0.000 2.358 114 D HA 0.139 4.781 4.640 0.002 0.000 0.224 114 D C -0.050 176.231 176.300 -0.031 0.000 1.123 114 D CA -0.229 53.755 54.000 -0.027 0.000 0.833 114 D CB 0.078 40.865 40.800 -0.023 0.000 0.946 114 D HN 0.387 nan 8.370 nan 0.000 0.505 115 D N 1.154 121.536 120.400 -0.030 0.000 2.455 115 D HA -0.024 4.617 4.640 0.002 0.000 0.234 115 D C 1.239 177.511 176.300 -0.046 0.000 1.224 115 D CA -0.351 53.630 54.000 -0.032 0.000 0.999 115 D CB 0.436 41.222 40.800 -0.024 0.000 1.072 115 D HN 0.081 nan 8.370 nan 0.000 0.514 116 L N 3.797 124.978 121.223 -0.070 0.000 2.021 116 L HA -0.244 4.098 4.340 0.002 0.000 0.215 116 L C 2.060 178.875 176.870 -0.091 0.000 1.074 116 L CA 2.039 56.811 54.840 -0.113 0.000 0.760 116 L CB -0.874 41.071 42.059 -0.190 0.000 0.889 116 L HN 0.340 nan 8.230 nan 0.000 0.433 117 T N -0.971 113.542 114.554 -0.068 0.000 2.699 117 T HA -0.295 4.056 4.350 0.002 0.000 0.268 117 T C 1.780 176.460 174.700 -0.032 0.000 1.036 117 T CA 1.847 63.919 62.100 -0.047 0.000 1.147 117 T CB -0.269 68.579 68.868 -0.033 0.000 0.862 117 T HN 0.519 nan 8.240 nan 0.000 0.446 118 Q N 0.118 119.902 119.800 -0.027 0.000 2.083 118 Q HA -0.019 4.323 4.340 0.002 0.000 0.198 118 Q C 2.406 178.401 176.000 -0.009 0.000 0.969 118 Q CA 1.018 56.811 55.803 -0.016 0.000 0.838 118 Q CB -0.208 28.521 28.738 -0.014 0.000 0.900 118 Q HN 0.527 nan 8.270 nan 0.000 0.436 119 I N 0.682 121.244 120.570 -0.014 0.000 2.163 119 I HA -0.321 3.851 4.170 0.002 0.000 0.243 119 I C 2.089 178.216 176.117 0.017 0.000 1.085 119 I CA 0.776 62.079 61.300 0.004 0.000 1.347 119 I CB -0.247 37.750 38.000 -0.005 0.000 1.044 119 I HN 0.261 nan 8.210 nan 0.000 0.408 120 L N 0.663 121.877 121.223 -0.015 0.000 2.046 120 L HA -0.158 4.183 4.340 0.002 0.000 0.208 120 L C 2.656 179.526 176.870 0.000 0.000 1.077 120 L CA 2.183 57.012 54.840 -0.018 0.000 0.747 120 L CB -1.386 40.641 42.059 -0.053 0.000 0.896 120 L HN 0.214 nan 8.230 nan 0.000 0.432 121 A N -1.154 121.664 122.820 -0.004 0.000 1.930 121 A HA -0.162 4.159 4.320 0.002 0.000 0.217 121 A C 2.147 179.738 177.584 0.011 0.000 1.175 121 A CA 1.316 53.354 52.037 0.000 0.000 0.627 121 A CB -0.396 18.601 19.000 -0.005 0.000 0.815 121 A HN 0.493 nan 8.150 nan 0.000 0.443 122 E N -0.414 119.796 120.200 0.017 0.000 2.435 122 E HA 0.142 4.493 4.350 0.002 0.000 0.195 122 E C 1.987 178.614 176.600 0.045 0.000 1.029 122 E CA 0.402 56.816 56.400 0.024 0.000 0.865 122 E CB -0.069 29.643 29.700 0.019 0.000 0.833 122 E HN 0.628 nan 8.360 nan 0.000 0.510 123 A N 1.007 123.869 122.820 0.070 0.000 1.898 123 A HA -0.184 4.138 4.320 0.002 0.000 0.214 123 A C 2.026 179.666 177.584 0.093 0.000 1.183 123 A CA 0.920 53.031 52.037 0.124 0.000 0.622 123 A CB -0.204 18.926 19.000 0.217 0.000 0.824 123 A HN 0.120 nan 8.150 nan 0.000 0.444 124 Q N -0.129 119.705 119.800 0.057 0.000 2.135 124 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 124 Q C 0.495 176.508 176.000 0.021 0.000 0.981 124 Q CA 1.241 57.065 55.803 0.036 0.000 0.856 124 Q CB -0.096 28.652 28.738 0.017 0.000 0.902 124 Q HN 0.555 nan 8.270 nan 0.000 0.425 125 N N -0.164 118.544 118.700 0.014 0.000 2.327 125 N HA 0.198 4.939 4.740 0.002 0.000 0.231 125 N C -0.817 174.688 175.510 -0.010 0.000 1.130 125 N CA 0.052 53.100 53.050 -0.002 0.000 0.845 125 N CB 0.706 39.190 38.487 -0.006 0.000 1.073 125 N HN 0.095 nan 8.380 nan 0.000 0.496 126 A N -0.769 122.052 122.820 0.002 0.000 2.302 126 A HA 0.602 4.923 4.320 0.002 0.000 0.285 126 A C 1.328 178.887 177.584 -0.042 0.000 1.105 126 A CA 0.224 52.255 52.037 -0.011 0.000 0.816 126 A CB 0.159 19.170 19.000 0.018 0.000 1.067 126 A HN 0.306 nan 8.150 nan 0.000 0.489 127 G N 0.244 108.996 108.800 -0.080 0.000 2.168 127 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 127 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 127 G C 0.194 174.998 174.900 -0.161 0.000 0.997 127 G CA 0.868 45.891 45.100 -0.128 0.000 0.708 127 G HN 0.822 nan 8.290 nan 0.000 0.520 128 K N -0.184 120.133 120.400 -0.138 0.000 2.349 128 K HA 0.380 4.701 4.320 0.002 0.000 0.288 128 K C 1.111 177.561 176.600 -0.249 0.000 1.058 128 K CA -0.033 56.160 56.287 -0.157 0.000 0.953 128 K CB 0.726 33.168 32.500 -0.096 0.000 0.997 128 K HN 0.146 nan 8.250 nan 0.000 0.477 129 K N 0.822 120.988 120.400 -0.390 0.000 2.352 129 K HA 0.090 4.411 4.320 0.002 0.000 0.194 129 K C 0.753 177.072 176.600 -0.468 0.000 1.038 129 K CA 0.452 56.350 56.287 -0.648 0.000 1.023 129 K CB 0.788 32.417 32.500 -1.451 0.000 0.840 129 K HN 0.893 nan 8.250 nan 0.000 0.519 130 G N 0.818 109.480 108.800 -0.231 0.000 2.176 130 G HA2 -0.184 3.777 3.960 0.002 0.000 0.252 130 G HA3 -0.184 3.777 3.960 0.002 0.000 0.252 130 G C -0.887 174.095 174.900 0.137 0.000 1.024 130 G CA -0.283 44.792 45.100 -0.041 0.000 0.755 130 G HN 0.122 nan 8.290 nan 0.000 0.507 131 W N 0.774 122.070 121.300 -0.007 0.000 2.360 131 W HA 0.620 5.281 4.660 0.001 0.000 0.344 131 W C 0.537 177.053 176.519 -0.005 0.000 1.025 131 W CA -0.960 56.381 57.345 -0.007 0.000 1.480 131 W CB -0.980 28.475 29.460 -0.009 0.000 1.350 131 W HN 0.633 nan 8.180 nan 0.000 0.382 132 N N 0.000 118.816 118.700 0.193 0.000 1.763 132 N HA 0.000 4.741 4.740 0.002 0.000 0.220 132 N CA 0.000 53.114 53.050 0.107 0.000 0.885 132 N CB 0.000 38.533 38.487 0.077 0.000 1.341 132 N HN 0.000 nan 8.380 nan 0.000 0.667