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 1m5q_1_O DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.800 175.800 -0.000 0.000 0.967 12 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 12 F CB 0.000 39.005 39.000 0.009 0.000 1.145 13 V N 1.053 121.014 119.914 0.078 0.000 2.324 13 V HA -0.348 3.773 4.120 0.001 0.000 0.250 13 V C 2.707 178.854 176.094 0.088 0.000 1.060 13 V CA 2.830 65.174 62.300 0.074 0.000 1.042 13 V CB -0.880 30.938 31.823 -0.008 0.000 0.650 13 V HN 0.653 nan 8.190 nan 0.000 0.450 14 A N -0.165 122.697 122.820 0.070 0.000 1.877 14 A HA -0.246 4.075 4.320 0.001 0.000 0.216 14 A C 2.111 179.734 177.584 0.065 0.000 1.186 14 A CA 2.012 54.080 52.037 0.051 0.000 0.620 14 A CB -0.544 18.473 19.000 0.028 0.000 0.822 14 A HN 0.580 nan 8.150 nan 0.000 0.443 15 E N 0.249 120.507 120.200 0.097 0.000 2.085 15 E HA -0.132 4.218 4.350 0.001 0.000 0.194 15 E C 1.868 178.508 176.600 0.067 0.000 0.994 15 E CA 1.208 57.654 56.400 0.077 0.000 0.801 15 E CB -0.364 29.383 29.700 0.078 0.000 0.743 15 E HN 0.622 nan 8.360 nan 0.000 0.453 16 L N 0.569 121.856 121.223 0.107 0.000 2.201 16 L HA -0.130 4.211 4.340 0.001 0.000 0.212 16 L C 1.762 178.670 176.870 0.062 0.000 1.105 16 L CA 0.810 55.700 54.840 0.083 0.000 0.775 16 L CB -0.330 41.811 42.059 0.136 0.000 0.913 16 L HN 0.151 nan 8.230 nan 0.000 0.440 17 N N 0.120 118.856 118.700 0.060 0.000 2.223 17 N HA -0.211 4.530 4.740 0.001 0.000 0.185 17 N C 1.652 177.185 175.510 0.038 0.000 1.016 17 N CA 0.907 53.983 53.050 0.042 0.000 0.863 17 N CB -0.184 38.325 38.487 0.036 0.000 0.983 17 N HN 0.274 nan 8.380 nan 0.000 0.429 18 N N 0.342 119.065 118.700 0.039 0.000 2.453 18 N HA -0.064 4.677 4.740 0.001 0.000 0.183 18 N C 0.682 176.214 175.510 0.036 0.000 1.041 18 N CA 0.526 53.599 53.050 0.039 0.000 0.900 18 N CB 0.134 38.644 38.487 0.040 0.000 0.961 18 N HN 0.296 nan 8.380 nan 0.000 0.443 19 L N 0.924 122.166 121.223 0.032 0.000 2.607 19 L HA 0.246 4.587 4.340 0.001 0.000 0.228 19 L C 0.414 177.303 176.870 0.032 0.000 1.123 19 L CA -0.208 54.648 54.840 0.027 0.000 0.890 19 L CB 0.116 42.187 42.059 0.019 0.000 1.103 19 L HN 0.080 nan 8.230 nan 0.000 0.468 20 L N 0.919 122.161 121.223 0.032 0.000 2.578 20 L HA 0.002 4.343 4.340 0.001 0.000 0.279 20 L C 1.439 178.331 176.870 0.036 0.000 1.227 20 L CA 1.036 55.893 54.840 0.029 0.000 0.900 20 L CB 0.132 42.199 42.059 0.014 0.000 1.144 20 L HN 0.432 nan 8.230 nan 0.000 0.496 21 G N 2.051 110.881 108.800 0.050 0.000 2.176 21 G HA2 -0.212 3.749 3.960 0.001 0.000 0.253 21 G HA3 -0.212 3.749 3.960 0.001 0.000 0.253 21 G C 0.325 175.252 174.900 0.046 0.000 0.979 21 G CA -0.343 44.791 45.100 0.056 0.000 0.641 21 G HN 0.471 nan 8.290 nan 0.000 0.530 22 R N 0.688 121.211 120.500 0.039 0.000 2.674 22 R HA 0.597 4.938 4.340 0.001 0.000 0.266 22 R C 0.226 176.544 176.300 0.031 0.000 1.016 22 R CA -0.934 55.185 56.100 0.031 0.000 1.062 22 R CB 0.710 31.024 30.300 0.024 0.000 1.142 22 R HN 0.527 nan 8.270 nan 0.000 0.517 23 E N 1.200 121.415 120.200 0.025 0.000 2.338 23 E HA 0.333 4.684 4.350 0.001 0.000 0.272 23 E C -0.621 175.993 176.600 0.023 0.000 1.029 23 E CA -0.535 55.880 56.400 0.026 0.000 0.872 23 E CB 0.836 30.549 29.700 0.021 0.000 1.015 23 E HN 0.376 nan 8.360 nan 0.000 0.417 24 V N 0.803 120.735 119.914 0.029 0.000 3.181 24 V HA 0.500 4.620 4.120 0.001 0.000 0.308 24 V C -1.247 174.868 176.094 0.036 0.000 1.214 24 V CA -1.090 61.226 62.300 0.027 0.000 1.053 24 V CB 1.597 33.436 31.823 0.026 0.000 1.069 24 V HN 0.834 nan 8.190 nan 0.000 0.441 25 Q N 0.955 120.775 119.800 0.034 0.000 2.340 25 Q HA 0.784 5.125 4.340 0.001 0.000 0.268 25 Q C -2.056 173.959 176.000 0.026 0.000 1.031 25 Q CA -0.716 55.109 55.803 0.037 0.000 0.804 25 Q CB 2.439 31.195 28.738 0.030 0.000 1.286 25 Q HN 0.813 nan 8.270 nan 0.000 0.448 26 V N 3.983 123.920 119.914 0.039 0.000 2.409 26 V HA 0.373 4.494 4.120 0.001 0.000 0.291 26 V C -0.408 175.677 176.094 -0.015 0.000 1.020 26 V CA -0.809 61.499 62.300 0.013 0.000 0.848 26 V CB 1.600 33.459 31.823 0.060 0.000 0.990 26 V HN 0.672 nan 8.190 nan 0.000 0.430 27 V N 6.691 126.501 119.914 -0.174 0.000 2.383 27 V HA 0.437 4.558 4.120 0.001 0.000 0.275 27 V C 0.083 176.124 176.094 -0.087 0.000 1.036 27 V CA -0.297 61.879 62.300 -0.207 0.000 0.889 27 V CB 1.300 32.764 31.823 -0.598 0.000 0.985 27 V HN 0.629 nan 8.190 nan 0.000 0.459 28 L N 3.787 125.022 121.223 0.020 0.000 2.344 28 L HA 0.430 4.771 4.340 0.001 0.000 0.272 28 L C 1.459 178.385 176.870 0.094 0.000 1.035 28 L CA -0.461 54.430 54.840 0.085 0.000 0.807 28 L CB 1.717 43.851 42.059 0.124 0.000 1.237 28 L HN 0.730 nan 8.230 nan 0.000 0.442 29 S N -0.550 115.241 115.700 0.153 0.000 2.595 29 S HA -0.117 4.354 4.470 0.001 0.000 0.235 29 S C 1.022 175.701 174.600 0.133 0.000 0.974 29 S CA 0.676 58.962 58.200 0.143 0.000 0.942 29 S CB -0.615 62.680 63.200 0.158 0.000 0.766 29 S HN 0.846 nan 8.310 nan 0.000 0.536 30 N N 0.886 119.654 118.700 0.113 0.000 2.314 30 N HA 0.232 4.972 4.740 0.001 0.000 0.200 30 N C 1.224 176.758 175.510 0.041 0.000 1.135 30 N CA 0.553 53.639 53.050 0.060 0.000 0.835 30 N CB -0.289 38.203 38.487 0.007 0.000 0.989 30 N HN 0.522 nan 8.380 nan 0.000 0.478 31 G N -0.165 108.662 108.800 0.044 0.000 2.268 31 G HA2 -0.297 3.664 3.960 0.001 0.000 0.240 31 G HA3 -0.297 3.664 3.960 0.001 0.000 0.240 31 G C -0.184 174.720 174.900 0.007 0.000 1.010 31 G CA 0.178 45.293 45.100 0.025 0.000 0.618 31 G HN 0.502 nan 8.290 nan 0.000 0.516 32 E N -0.149 120.061 120.200 0.017 0.000 2.392 32 E HA 0.495 4.846 4.350 0.001 0.000 0.259 32 E C -0.354 176.229 176.600 -0.029 0.000 1.108 32 E CA 0.000 56.387 56.400 -0.022 0.000 0.916 32 E CB 1.872 31.603 29.700 0.051 0.000 0.989 32 E HN 0.190 nan 8.360 nan 0.000 0.432 33 V N 2.666 122.490 119.914 -0.150 0.000 2.623 33 V HA 0.250 4.371 4.120 0.001 0.000 0.304 33 V C -1.416 174.525 176.094 -0.255 0.000 1.054 33 V CA -0.769 61.466 62.300 -0.107 0.000 0.882 33 V CB 0.863 32.636 31.823 -0.083 0.000 1.002 33 V HN 0.548 nan 8.190 nan 0.000 0.424 34 Y N 3.034 123.330 120.300 -0.007 0.000 2.364 34 Y HA 0.627 5.175 4.550 -0.003 0.000 0.340 34 Y C 0.147 176.052 175.900 0.009 0.000 0.975 34 Y CA -0.573 57.535 58.100 0.013 0.000 1.089 34 Y CB 2.117 40.580 38.460 0.005 0.000 1.192 34 Y HN 0.517 nan 8.280 nan 0.000 0.454 35 K N 1.983 122.461 120.400 0.131 0.000 2.292 35 K HA 0.830 5.150 4.320 0.001 0.000 0.257 35 K C -0.473 176.187 176.600 0.100 0.000 0.940 35 K CA -0.408 55.932 56.287 0.088 0.000 0.811 35 K CB 1.411 33.934 32.500 0.039 0.000 1.120 35 K HN 0.887 nan 8.250 nan 0.000 0.428 36 G N 0.936 109.781 108.800 0.075 0.000 2.428 36 G HA2 0.248 4.209 3.960 0.001 0.000 0.304 36 G HA3 0.248 4.209 3.960 0.001 0.000 0.304 36 G C -1.657 173.268 174.900 0.043 0.000 1.303 36 G CA -0.762 44.373 45.100 0.058 0.000 0.825 36 G HN 0.403 nan 8.290 nan 0.000 0.484 37 V N 0.926 120.861 119.914 0.034 0.000 2.488 37 V HA 0.324 4.444 4.120 0.001 0.000 0.277 37 V C 0.466 176.598 176.094 0.063 0.000 1.046 37 V CA -0.461 61.866 62.300 0.045 0.000 0.986 37 V CB 1.264 33.114 31.823 0.046 0.000 0.989 37 V HN 0.659 nan 8.190 nan 0.000 0.475 38 L N 5.119 126.381 121.223 0.064 0.000 2.565 38 L HA 0.130 4.470 4.340 0.001 0.000 0.275 38 L C 0.978 177.913 176.870 0.107 0.000 1.137 38 L CA 0.747 55.630 54.840 0.071 0.000 0.915 38 L CB -0.213 41.877 42.059 0.052 0.000 1.232 38 L HN 0.741 nan 8.230 nan 0.000 0.473 39 H N 4.141 123.207 119.070 -0.007 0.000 2.486 39 H HA 0.591 5.148 4.556 0.000 0.000 0.287 39 H C -0.071 175.267 175.328 0.018 0.000 1.010 39 H CA 0.661 56.707 56.048 -0.003 0.000 1.324 39 H CB 0.578 30.319 29.762 -0.034 0.000 1.446 39 H HN 0.658 nan 8.280 nan 0.000 0.537 40 A N -0.155 122.654 122.820 -0.018 0.000 2.594 40 A HA 0.589 4.910 4.320 0.001 0.000 0.296 40 A C -1.788 175.816 177.584 0.033 0.000 1.061 40 A CA -0.377 51.634 52.037 -0.043 0.000 0.689 40 A CB 1.195 20.173 19.000 -0.036 0.000 1.280 40 A HN 0.055 nan 8.150 nan 0.000 0.406 41 V N 2.300 122.233 119.914 0.031 0.000 2.808 41 V HA 0.622 4.743 4.120 0.001 0.000 0.308 41 V C -1.081 175.036 176.094 0.039 0.000 1.099 41 V CA -0.639 61.693 62.300 0.054 0.000 0.920 41 V CB 1.989 33.850 31.823 0.063 0.000 1.014 41 V HN 1.138 nan 8.190 nan 0.000 0.425 42 D N 1.980 122.403 120.400 0.039 0.000 2.578 42 D HA 0.339 4.980 4.640 0.001 0.000 0.253 42 D C 0.537 176.827 176.300 -0.016 0.000 1.101 42 D CA -0.873 53.137 54.000 0.016 0.000 1.086 42 D CB 0.627 41.443 40.800 0.027 0.000 1.284 42 D HN 0.156 nan 8.370 nan 0.000 0.605 43 N N -0.617 118.060 118.700 -0.039 0.000 2.309 43 N HA -0.114 4.627 4.740 0.001 0.000 0.182 43 N C 1.086 176.510 175.510 -0.144 0.000 1.018 43 N CA 0.862 53.866 53.050 -0.076 0.000 0.876 43 N CB -0.146 38.298 38.487 -0.071 0.000 0.972 43 N HN 0.513 nan 8.380 nan 0.000 0.434 44 Q N 0.072 119.770 119.800 -0.171 0.000 2.403 44 Q HA 0.162 4.503 4.340 0.001 0.000 0.203 44 Q C -0.257 175.524 176.000 -0.365 0.000 0.932 44 Q CA -0.176 55.405 55.803 -0.370 0.000 0.945 44 Q CB 0.471 28.957 28.738 -0.420 0.000 1.045 44 Q HN 0.020 nan 8.270 nan 0.000 0.511 45 L N 0.660 121.805 121.223 -0.130 0.000 3.938 45 L HA -0.204 4.136 4.340 0.001 0.000 0.405 45 L C -0.761 176.187 176.870 0.131 0.000 1.202 45 L CA 0.590 55.427 54.840 -0.005 0.000 0.920 45 L CB -2.431 39.600 42.059 -0.047 0.000 2.054 45 L HN 0.356 nan 8.230 nan 0.000 0.815 46 N N 0.369 119.162 118.700 0.155 0.000 2.482 46 N HA 0.555 5.296 4.740 0.001 0.000 0.260 46 N C 0.368 175.967 175.510 0.148 0.000 1.236 46 N CA 0.003 53.181 53.050 0.214 0.000 0.938 46 N CB 1.462 40.075 38.487 0.210 0.000 1.128 46 N HN 0.314 nan 8.380 nan 0.000 0.448 47 I N 0.881 121.533 120.570 0.135 0.000 2.647 47 I HA 0.298 4.469 4.170 0.001 0.000 0.295 47 I C -0.753 175.403 176.117 0.065 0.000 1.078 47 I CA -0.931 60.427 61.300 0.097 0.000 1.048 47 I CB 2.377 40.430 38.000 0.089 0.000 1.239 47 I HN -0.021 nan 8.210 nan 0.000 0.421 48 V N 6.453 126.395 119.914 0.047 0.000 2.487 48 V HA 0.494 4.614 4.120 0.001 0.000 0.298 48 V C -0.262 175.806 176.094 -0.043 0.000 1.028 48 V CA -0.503 61.769 62.300 -0.047 0.000 0.860 48 V CB 1.987 33.842 31.823 0.053 0.000 0.991 48 V HN 0.439 nan 8.190 nan 0.000 0.427 49 L N 3.858 124.987 121.223 -0.156 0.000 2.334 49 L HA 0.893 5.234 4.340 0.001 0.000 0.276 49 L C 0.224 177.003 176.870 -0.153 0.000 1.014 49 L CA -0.628 54.162 54.840 -0.084 0.000 0.815 49 L CB 1.936 43.961 42.059 -0.058 0.000 1.268 49 L HN 0.711 nan 8.230 nan 0.000 0.428 50 A N 1.609 124.371 122.820 -0.096 0.000 2.324 50 A HA 0.549 4.870 4.320 0.001 0.000 0.330 50 A C -0.016 177.531 177.584 -0.061 0.000 1.165 50 A CA -0.521 51.420 52.037 -0.160 0.000 0.813 50 A CB 0.431 19.297 19.000 -0.222 0.000 1.197 50 A HN 0.880 nan 8.150 nan 0.000 0.484 51 N N -0.838 117.832 118.700 -0.049 0.000 2.667 51 N HA -0.116 4.624 4.740 0.001 0.000 0.263 51 N C -0.202 175.330 175.510 0.036 0.000 1.038 51 N CA 1.070 54.117 53.050 -0.006 0.000 0.749 51 N CB -0.845 37.634 38.487 -0.013 0.000 0.892 51 N HN 1.142 nan 8.380 nan 0.000 0.546 52 A N 0.059 122.935 122.820 0.093 0.000 2.299 52 A HA 0.891 5.212 4.320 0.001 0.000 0.332 52 A C 0.304 178.047 177.584 0.264 0.000 1.131 52 A CA 0.114 52.255 52.037 0.173 0.000 0.844 52 A CB 1.405 20.524 19.000 0.198 0.000 1.251 52 A HN 0.624 nan 8.150 nan 0.000 0.486 53 S N 0.037 115.891 115.700 0.257 0.000 2.556 53 S HA 0.645 5.116 4.470 0.001 0.000 0.271 53 S C -0.772 173.838 174.600 0.017 0.000 1.135 53 S CA -0.889 57.420 58.200 0.182 0.000 0.858 53 S CB 1.235 64.454 63.200 0.033 0.000 1.114 53 S HN 1.007 nan 8.310 nan 0.000 0.468 54 N N 0.869 119.483 118.700 -0.143 0.000 2.538 54 N HA 0.462 5.203 4.740 0.001 0.000 0.292 54 N C 0.396 175.783 175.510 -0.205 0.000 1.262 54 N CA -1.036 51.743 53.050 -0.452 0.000 0.976 54 N CB 0.199 38.316 38.487 -0.617 0.000 1.161 54 N HN 0.427 nan 8.380 nan 0.000 0.598 55 K N -0.757 119.527 120.400 -0.193 0.000 2.442 55 K HA 0.045 4.365 4.320 0.001 0.000 0.198 55 K C 0.969 177.524 176.600 -0.074 0.000 1.042 55 K CA 0.752 56.976 56.287 -0.105 0.000 0.958 55 K CB -0.628 31.819 32.500 -0.087 0.000 0.766 55 K HN 0.700 nan 8.250 nan 0.000 0.474 56 A N -0.022 122.753 122.820 -0.074 0.000 2.251 56 A HA 0.301 4.622 4.320 0.001 0.000 0.209 56 A C 1.351 178.911 177.584 -0.039 0.000 1.187 56 A CA 0.821 52.833 52.037 -0.041 0.000 0.823 56 A CB -0.181 18.807 19.000 -0.019 0.000 0.846 56 A HN 0.330 nan 8.150 nan 0.000 0.486 57 G N -0.479 108.290 108.800 -0.052 0.000 2.179 57 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 57 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 57 G C -0.112 174.738 174.900 -0.083 0.000 0.977 57 G CA 0.342 45.408 45.100 -0.057 0.000 0.641 57 G HN 0.644 nan 8.290 nan 0.000 0.533 58 E N 0.643 120.796 120.200 -0.080 0.000 2.338 58 E HA 0.459 4.809 4.350 0.001 0.000 0.272 58 E C 0.127 176.498 176.600 -0.381 0.000 1.029 58 E CA 0.032 56.299 56.400 -0.221 0.000 0.872 58 E CB 0.740 30.377 29.700 -0.105 0.000 1.015 58 E HN 0.361 nan 8.360 nan 0.000 0.417 59 K N 2.594 122.645 120.400 -0.582 0.000 2.221 59 K HA 0.489 4.810 4.320 0.001 0.000 0.258 59 K C -1.022 175.093 176.600 -0.807 0.000 0.944 59 K CA -0.549 55.458 56.287 -0.467 0.000 0.823 59 K CB 1.128 33.493 32.500 -0.225 0.000 1.113 59 K HN 0.284 nan 8.250 nan 0.000 0.431 60 F N 0.669 120.638 119.950 0.031 0.000 2.565 60 F HA 0.274 4.804 4.527 0.005 0.000 0.313 60 F C 1.411 177.186 175.800 -0.042 0.000 1.091 60 F CA -1.058 56.941 58.000 -0.002 0.000 0.915 60 F CB 1.310 40.304 39.000 -0.010 0.000 1.208 60 F HN 0.560 nan 8.300 nan 0.000 0.453 61 N N 0.957 119.723 118.700 0.111 0.000 2.188 61 N HA -0.075 4.666 4.740 0.001 0.000 0.184 61 N C -0.082 175.393 175.510 -0.057 0.000 1.018 61 N CA 1.109 54.168 53.050 0.016 0.000 0.858 61 N CB 0.273 38.769 38.487 0.015 0.000 0.989 61 N HN 0.394 nan 8.380 nan 0.000 0.426 62 R N 0.323 120.784 120.500 -0.065 0.000 2.604 62 R HA 0.399 4.740 4.340 0.001 0.000 0.281 62 R C -1.437 174.619 176.300 -0.406 0.000 1.020 62 R CA -0.617 55.288 56.100 -0.325 0.000 0.899 62 R CB 2.141 32.202 30.300 -0.397 0.000 1.205 62 R HN -0.186 nan 8.270 nan 0.000 0.450 63 V N 4.258 123.823 119.914 -0.581 0.000 2.409 63 V HA 0.460 4.581 4.120 0.001 0.000 0.290 63 V C -0.860 174.860 176.094 -0.623 0.000 1.017 63 V CA -0.712 61.261 62.300 -0.545 0.000 0.841 63 V CB 1.361 32.871 31.823 -0.522 0.000 1.003 63 V HN 0.512 nan 8.190 nan 0.000 0.426 64 F N 5.606 125.459 119.950 -0.161 0.000 2.371 64 F HA 0.594 5.120 4.527 -0.001 0.000 0.363 64 F C 0.476 176.207 175.800 -0.115 0.000 1.122 64 F CA -0.266 57.679 58.000 -0.092 0.000 1.129 64 F CB 0.662 39.626 39.000 -0.060 0.000 1.173 64 F HN 0.271 nan 8.300 nan 0.000 0.489 68 R N 0.159 120.317 120.500 -0.570 0.000 2.241 68 R HA 0.023 4.364 4.340 0.001 0.000 0.224 68 R C 0.227 176.238 176.300 -0.482 0.000 1.101 68 R CA 1.954 57.755 56.100 -0.498 0.000 0.995 68 R CB -0.248 29.641 30.300 -0.684 0.000 0.870 68 R HN 0.520 nan 8.270 nan 0.000 0.463 69 Y N -0.590 119.671 120.300 -0.065 0.000 2.507 69 Y HA 0.275 4.832 4.550 0.013 0.000 0.254 69 Y C 0.261 176.171 175.900 0.017 0.000 1.171 69 Y CA -0.385 57.703 58.100 -0.019 0.000 1.238 69 Y CB 0.633 39.073 38.460 -0.033 0.000 1.148 69 Y HN -0.128 nan 8.280 nan 0.000 0.525 70 I N 0.220 120.865 120.570 0.125 0.000 2.325 70 I HA 0.080 4.251 4.170 0.001 0.000 0.291 70 I C 0.665 176.849 176.117 0.111 0.000 1.019 70 I CA -0.205 61.168 61.300 0.121 0.000 1.302 70 I CB 1.396 39.486 38.000 0.149 0.000 1.401 70 I HN -0.038 nan 8.210 nan 0.000 0.485 71 V N 5.553 125.514 119.914 0.079 0.000 2.341 71 V HA -0.016 4.105 4.120 0.001 0.000 0.240 71 V C 0.521 176.735 176.094 0.200 0.000 1.035 71 V CA 1.075 63.445 62.300 0.118 0.000 1.033 71 V CB -0.476 31.408 31.823 0.102 0.000 0.678 71 V HN 0.847 nan 8.190 nan 0.000 0.464 72 H N -1.934 117.192 119.070 0.093 0.000 3.014 72 H HA 0.600 5.154 4.556 -0.003 0.000 0.337 72 H C -1.997 173.357 175.328 0.044 0.000 1.320 72 H CA -1.176 54.913 56.048 0.068 0.000 1.128 72 H CB 1.946 31.726 29.762 0.030 0.000 1.862 72 H HN 0.107 nan 8.280 nan 0.000 0.536 73 I N 2.209 122.845 120.570 0.110 0.000 2.466 73 I HA 0.256 4.427 4.170 0.001 0.000 0.289 73 I C -0.834 175.309 176.117 0.044 0.000 1.026 73 I CA -0.222 61.098 61.300 0.034 0.000 1.078 73 I CB 1.824 39.822 38.000 -0.004 0.000 1.249 73 I HN 0.459 nan 8.210 nan 0.000 0.429 74 D N 3.702 124.139 120.400 0.062 0.000 2.457 74 D HA 0.573 5.214 4.640 0.001 0.000 0.240 74 D C -0.874 175.434 176.300 0.012 0.000 1.041 74 D CA -0.509 53.520 54.000 0.048 0.000 0.861 74 D CB 2.377 43.237 40.800 0.101 0.000 1.394 74 D HN 0.331 nan 8.370 nan 0.000 0.473 75 S N -0.668 115.027 115.700 -0.008 0.000 2.575 75 S HA 0.385 4.856 4.470 0.001 0.000 0.278 75 S C 0.368 174.958 174.600 -0.016 0.000 1.139 75 S CA -0.608 57.585 58.200 -0.012 0.000 0.954 75 S CB 1.089 64.275 63.200 -0.024 0.000 1.054 75 S HN 0.414 nan 8.310 nan 0.000 0.483 76 T N 0.690 115.238 114.554 -0.010 0.000 3.086 76 T HA 0.338 4.689 4.350 0.001 0.000 0.250 76 T C 0.230 174.918 174.700 -0.019 0.000 1.074 76 T CA -0.110 61.981 62.100 -0.014 0.000 0.988 76 T CB -0.192 68.671 68.868 -0.009 0.000 0.988 76 T HN 0.631 nan 8.240 nan 0.000 0.530 77 E N 1.448 121.637 120.200 -0.018 0.000 2.277 77 E HA 0.398 4.749 4.350 0.001 0.000 0.274 77 E C -0.457 176.123 176.600 -0.033 0.000 1.022 77 E CA -0.766 55.622 56.400 -0.020 0.000 0.853 77 E CB 1.509 31.203 29.700 -0.011 0.000 1.086 77 E HN 0.152 nan 8.360 nan 0.000 0.397 78 R N 2.526 123.003 120.500 -0.040 0.000 2.215 78 R HA 0.214 4.555 4.340 0.001 0.000 0.336 78 R C -0.791 175.478 176.300 -0.052 0.000 0.996 78 R CA -0.606 55.458 56.100 -0.061 0.000 0.847 78 R CB 0.444 30.699 30.300 -0.075 0.000 1.127 78 R HN 0.338 nan 8.270 nan 0.000 0.465 79 R N 4.780 125.251 120.500 -0.049 0.000 2.562 79 R HA 0.393 4.734 4.340 0.001 0.000 0.298 79 R C -0.127 176.160 176.300 -0.021 0.000 0.961 79 R CA -0.888 55.200 56.100 -0.021 0.000 0.881 79 R CB 1.513 31.813 30.300 0.001 0.000 1.159 79 R HN 0.609 nan 8.270 nan 0.000 0.450 80 I N 2.114 122.694 120.570 0.017 0.000 2.496 80 I HA 0.058 4.229 4.170 0.001 0.000 0.285 80 I C 0.731 176.949 176.117 0.168 0.000 1.080 80 I CA 0.289 61.638 61.300 0.081 0.000 1.404 80 I CB 0.545 38.630 38.000 0.142 0.000 1.403 80 I HN 0.387 nan 8.210 nan 0.000 0.539 84 E N 0.778 120.999 120.200 0.034 0.000 2.107 84 E HA -0.115 4.235 4.350 0.001 0.000 0.191 84 E C 1.283 177.906 176.600 0.039 0.000 0.982 84 E CA 1.180 57.647 56.400 0.111 0.000 0.809 84 E CB 0.003 29.864 29.700 0.268 0.000 0.756 84 E HN 0.105 nan 8.360 nan 0.000 0.459 85 F N 2.142 121.948 119.950 -0.240 0.000 2.095 85 F HA -0.208 4.319 4.527 0.001 0.000 0.298 85 F C 2.292 177.948 175.800 -0.240 0.000 1.104 85 F CA 1.500 59.096 58.000 -0.673 0.000 1.232 85 F CB -0.395 38.030 39.000 -0.959 0.000 0.987 85 F HN -0.070 nan 8.300 nan 0.000 0.475 86 A N 0.262 122.973 122.820 -0.181 0.000 1.908 86 A HA -0.228 4.093 4.320 0.001 0.000 0.218 86 A C 2.291 179.767 177.584 -0.180 0.000 1.181 86 A CA 1.951 53.900 52.037 -0.147 0.000 0.627 86 A CB -0.731 18.295 19.000 0.044 0.000 0.818 86 A HN 0.481 nan 8.150 nan 0.000 0.445 87 K N -0.724 119.594 120.400 -0.136 0.000 2.057 87 K HA -0.171 4.149 4.320 0.001 0.000 0.207 87 K C 2.339 178.864 176.600 -0.124 0.000 1.049 87 K CA 1.685 57.916 56.287 -0.093 0.000 0.931 87 K CB -0.189 32.283 32.500 -0.047 0.000 0.714 87 K HN 0.633 nan 8.250 nan 0.000 0.440 88 Q N -0.013 119.672 119.800 -0.191 0.000 2.079 88 Q HA -0.079 4.262 4.340 0.001 0.000 0.200 88 Q C 2.147 178.003 176.000 -0.240 0.000 0.974 88 Q CA 1.265 56.958 55.803 -0.183 0.000 0.840 88 Q CB -0.099 28.546 28.738 -0.155 0.000 0.898 88 Q HN 0.315 nan 8.270 nan 0.000 0.430 89 A N 1.144 123.707 122.820 -0.428 0.000 1.933 89 A HA -0.252 4.069 4.320 0.001 0.000 0.218 89 A C 1.939 179.527 177.584 0.007 0.000 1.175 89 A CA 1.712 53.613 52.037 -0.226 0.000 0.628 89 A CB -0.469 18.294 19.000 -0.394 0.000 0.814 89 A HN 0.319 nan 8.150 nan 0.000 0.444 90 E N 0.598 120.766 120.200 -0.053 0.000 2.160 90 E HA -0.193 4.157 4.350 0.001 0.000 0.195 90 E C 1.729 178.321 176.600 -0.014 0.000 0.991 90 E CA 1.884 58.283 56.400 -0.001 0.000 0.810 90 E CB -0.275 29.414 29.700 -0.019 0.000 0.742 90 E HN 0.667 nan 8.360 nan 0.000 0.466 91 K N -0.742 119.627 120.400 -0.053 0.000 2.366 91 K HA -0.006 4.315 4.320 0.001 0.000 0.198 91 K C 1.468 177.999 176.600 -0.115 0.000 1.044 91 K CA 0.825 57.073 56.287 -0.066 0.000 0.973 91 K CB 0.158 32.619 32.500 -0.064 0.000 0.767 91 K HN 0.161 nan 8.250 nan 0.000 0.475 92 I N -0.632 119.833 120.570 -0.175 0.000 2.927 92 I HA -0.028 4.143 4.170 0.001 0.000 0.268 92 I C 0.363 176.133 176.117 -0.578 0.000 1.153 92 I CA 0.786 61.827 61.300 -0.432 0.000 1.459 92 I CB 0.303 37.914 38.000 -0.648 0.000 1.149 92 I HN -0.074 nan 8.210 nan 0.000 0.443 93 F N 2.713 122.638 119.950 -0.042 0.000 2.530 93 F HA 0.372 4.900 4.527 0.001 0.000 0.318 93 F C -2.136 173.647 175.800 -0.028 0.000 1.356 93 F CA -2.452 55.532 58.000 -0.027 0.000 1.135 93 F CB -0.308 38.678 39.000 -0.022 0.000 1.315 93 F HN -0.124 nan 8.300 nan 0.000 0.549 94 P HA 0.138 nan 4.420 nan 0.000 0.262 94 P C 0.639 177.973 177.300 0.057 0.000 1.182 94 P CA 1.012 64.140 63.100 0.046 0.000 0.761 94 P CB 0.922 32.628 31.700 0.010 0.000 0.795 98 K N 3.104 123.523 120.400 0.032 0.000 2.507 98 K HA 0.606 4.926 4.320 0.001 0.000 0.251 98 K C -1.882 174.769 176.600 0.086 0.000 0.943 98 K CA -0.695 55.620 56.287 0.048 0.000 0.794 98 K CB 2.167 34.673 32.500 0.010 0.000 1.188 98 K HN 0.719 nan 8.250 nan 0.000 0.428 99 Y N 5.320 125.626 120.300 0.011 0.000 2.304 99 Y HA 0.365 4.916 4.550 0.002 0.000 0.328 99 Y C -0.644 175.266 175.900 0.016 0.000 1.123 99 Y CA -0.830 57.284 58.100 0.023 0.000 1.218 99 Y CB 0.784 39.262 38.460 0.030 0.000 1.207 99 Y HN 0.399 nan 8.280 nan 0.000 0.495 100 I N 7.525 127.633 120.570 -0.770 0.000 2.428 100 I HA 0.101 4.272 4.170 0.001 0.000 0.279 100 I C 0.954 176.564 176.117 -0.844 0.000 1.040 100 I CA -0.451 60.502 61.300 -0.578 0.000 1.171 100 I CB 0.871 38.685 38.000 -0.311 0.000 1.312 100 I HN 0.875 nan 8.210 nan 0.000 0.470 101 E N 4.057 123.879 120.200 -0.632 0.000 2.153 101 E HA -0.225 4.126 4.350 0.001 0.000 0.194 101 E C 0.735 177.241 176.600 -0.156 0.000 0.988 101 E CA 1.304 57.519 56.400 -0.309 0.000 0.811 101 E CB 0.174 29.907 29.700 0.056 0.000 0.746 101 E HN 0.527 nan 8.360 nan 0.000 0.466 102 E N 0.625 120.741 120.200 -0.140 0.000 2.160 102 E HA -0.149 4.202 4.350 0.001 0.000 0.195 102 E C 1.739 178.293 176.600 -0.076 0.000 0.991 102 E CA 2.045 58.398 56.400 -0.079 0.000 0.810 102 E CB -0.064 29.596 29.700 -0.067 0.000 0.742 102 E HN 0.614 nan 8.360 nan 0.000 0.466 103 T N -3.559 110.924 114.554 -0.118 0.000 3.043 103 T HA 0.116 4.466 4.350 0.001 0.000 0.272 103 T C 0.414 175.067 174.700 -0.078 0.000 0.990 103 T CA -0.032 62.018 62.100 -0.084 0.000 0.897 103 T CB -0.204 68.616 68.868 -0.080 0.000 1.111 103 T HN 0.230 nan 8.240 nan 0.000 0.529 104 N N 0.287 118.909 118.700 -0.130 0.000 2.727 104 N HA -0.157 4.584 4.740 0.001 0.000 0.251 104 N C -0.927 174.589 175.510 0.011 0.000 1.040 104 N CA 0.076 53.116 53.050 -0.015 0.000 0.712 104 N CB -0.971 37.581 38.487 0.108 0.000 0.912 104 N HN 0.375 nan 8.380 nan 0.000 0.545 105 V N 0.698 120.536 119.914 -0.128 0.000 3.141 105 V HA 0.651 4.772 4.120 0.001 0.000 0.312 105 V C -0.285 175.799 176.094 -0.016 0.000 1.157 105 V CA -0.698 61.574 62.300 -0.048 0.000 1.041 105 V CB 2.459 34.229 31.823 -0.088 0.000 1.071 105 V HN -0.013 nan 8.190 nan 0.000 0.441 106 V N 3.585 123.535 119.914 0.061 0.000 2.444 106 V HA 0.492 4.613 4.120 0.001 0.000 0.294 106 V C -0.562 175.557 176.094 0.042 0.000 1.022 106 V CA -0.477 61.904 62.300 0.135 0.000 0.850 106 V CB 1.635 33.663 31.823 0.340 0.000 0.992 106 V HN 0.559 nan 8.190 nan 0.000 0.426 107 L N 6.018 127.243 121.223 0.004 0.000 2.275 107 L HA 0.600 4.940 4.340 0.001 0.000 0.288 107 L C -0.570 176.265 176.870 -0.058 0.000 1.046 107 L CA -0.366 54.450 54.840 -0.040 0.000 0.805 107 L CB 1.535 43.565 42.059 -0.048 0.000 1.193 107 L HN 0.481 nan 8.230 nan 0.000 0.426 108 I N 3.049 123.546 120.570 -0.122 0.000 2.354 108 I HA 0.465 4.636 4.170 0.001 0.000 0.286 108 I C 0.889 176.895 176.117 -0.185 0.000 1.007 108 I CA -0.184 60.979 61.300 -0.227 0.000 1.167 108 I CB 1.349 39.064 38.000 -0.475 0.000 1.320 108 I HN 0.856 nan 8.210 nan 0.000 0.458 109 G N 5.234 113.964 108.800 -0.115 0.000 2.641 109 G HA2 -0.349 3.612 3.960 0.001 0.000 0.254 109 G HA3 -0.349 3.612 3.960 0.001 0.000 0.254 109 G C 0.240 175.103 174.900 -0.062 0.000 1.315 109 G CA 0.560 45.617 45.100 -0.071 0.000 0.907 109 G HN 0.767 nan 8.290 nan 0.000 0.572 110 D N -0.866 119.506 120.400 -0.047 0.000 2.350 110 D HA 0.243 4.884 4.640 0.001 0.000 0.213 110 D C 1.940 178.212 176.300 -0.046 0.000 1.031 110 D CA 1.022 54.997 54.000 -0.041 0.000 0.861 110 D CB 0.088 40.871 40.800 -0.028 0.000 0.926 110 D HN 0.311 nan 8.370 nan 0.000 0.520 111 K N -0.642 119.725 120.400 -0.056 0.000 2.440 111 K HA 0.234 4.555 4.320 0.001 0.000 0.207 111 K C -0.370 176.188 176.600 -0.070 0.000 1.112 111 K CA -0.108 56.147 56.287 -0.055 0.000 1.036 111 K CB 2.144 34.619 32.500 -0.042 0.000 0.935 111 K HN 0.050 nan 8.250 nan 0.000 0.564 112 V N -0.226 119.631 119.914 -0.095 0.000 2.715 112 V HA 0.627 4.748 4.120 0.001 0.000 0.310 112 V C -1.413 174.615 176.094 -0.111 0.000 1.054 112 V CA -0.879 61.356 62.300 -0.108 0.000 0.928 112 V CB 1.967 33.711 31.823 -0.130 0.000 1.007 112 V HN 0.158 nan 8.190 nan 0.000 0.437 113 R N 4.000 124.433 120.500 -0.112 0.000 2.575 113 R HA 0.769 5.110 4.340 0.001 0.000 0.293 113 R C -2.258 173.947 176.300 -0.158 0.000 0.983 113 R CA -0.515 55.518 56.100 -0.111 0.000 0.887 113 R CB 2.335 32.577 30.300 -0.097 0.000 1.184 113 R HN 0.714 nan 8.270 nan 0.000 0.445 114 V N 3.759 123.573 119.914 -0.166 0.000 2.409 114 V HA 0.408 4.529 4.120 0.001 0.000 0.291 114 V C 0.126 176.056 176.094 -0.274 0.000 1.020 114 V CA -0.584 61.522 62.300 -0.325 0.000 0.848 114 V CB 1.358 32.919 31.823 -0.437 0.000 0.990 114 V HN 0.969 nan 8.190 nan 0.000 0.430 115 S N 2.634 118.148 115.700 -0.310 0.000 2.786 115 S HA 0.462 4.933 4.470 0.001 0.000 0.307 115 S C 0.654 175.177 174.600 -0.127 0.000 1.121 115 S CA -0.733 57.373 58.200 -0.158 0.000 0.975 115 S CB 1.512 64.645 63.200 -0.112 0.000 1.220 115 S HN 0.641 nan 8.310 nan 0.000 0.550 116 E N 0.234 120.454 120.200 0.034 0.000 2.265 116 E HA -0.071 4.280 4.350 0.001 0.000 0.196 116 E C 1.423 178.156 176.600 0.223 0.000 0.996 116 E CA 1.287 57.796 56.400 0.182 0.000 0.832 116 E CB -0.582 29.213 29.700 0.158 0.000 0.756 116 E HN 0.741 nan 8.360 nan 0.000 0.491 117 I N -3.381 117.217 120.570 0.047 0.000 3.883 117 I HA 0.363 4.534 4.170 0.001 0.000 0.326 117 I C 0.785 176.841 176.117 -0.101 0.000 1.283 117 I CA -0.038 61.300 61.300 0.063 0.000 1.161 117 I CB 0.518 38.531 38.000 0.023 0.000 1.012 117 I HN -0.047 nan 8.210 nan 0.000 0.421 118 G N 1.187 109.639 108.800 -0.581 0.000 2.361 118 G HA2 0.192 4.152 3.960 0.001 0.000 0.331 118 G HA3 0.192 4.152 3.960 0.001 0.000 0.331 118 G C -0.892 173.543 174.900 -0.774 0.000 1.324 118 G CA -0.404 44.097 45.100 -0.998 0.000 0.984 118 G HN 0.547 nan 8.290 nan 0.000 0.586 119 V N -1.965 117.582 119.914 -0.612 0.000 2.607 119 V HA 0.846 4.966 4.120 0.001 0.000 0.289 119 V C 0.170 176.138 176.094 -0.210 0.000 1.053 119 V CA -0.177 61.907 62.300 -0.360 0.000 0.996 119 V CB 1.578 33.268 31.823 -0.222 0.000 0.995 119 V HN 1.040 nan 8.190 nan 0.000 0.476 120 E N 2.486 122.586 120.200 -0.167 0.000 2.222 120 E HA 0.717 5.068 4.350 0.001 0.000 0.267 120 E C -0.180 176.366 176.600 -0.090 0.000 0.884 120 E CA 0.058 56.390 56.400 -0.113 0.000 0.764 120 E CB 1.809 31.445 29.700 -0.106 0.000 1.169 120 E HN 1.555 nan 8.360 nan 0.000 0.413 121 G N 0.896 109.657 108.800 -0.065 0.000 2.351 121 G HA2 0.242 4.203 3.960 0.001 0.000 0.353 121 G HA3 0.242 4.203 3.960 0.001 0.000 0.353 121 G C -1.187 173.692 174.900 -0.035 0.000 1.358 121 G CA -0.417 44.652 45.100 -0.052 0.000 0.995 121 G HN 0.963 nan 8.290 nan 0.000 0.611 122 V N -2.125 117.774 119.914 -0.025 0.000 3.126 122 V HA 1.095 5.215 4.120 0.001 0.000 0.314 122 V C 0.944 177.037 176.094 -0.002 0.000 1.138 122 V CA 0.391 62.685 62.300 -0.011 0.000 1.034 122 V CB 1.159 32.977 31.823 -0.009 0.000 1.075 122 V HN 3.104 nan 8.190 nan 0.000 0.442 123 G N 2.132 110.938 108.800 0.009 0.000 2.631 123 G HA2 -0.035 3.925 3.960 0.001 0.000 0.504 123 G HA3 -0.035 3.925 3.960 0.001 0.000 0.504 123 G C -2.065 172.857 174.900 0.036 0.000 1.306 123 G CA -0.056 45.056 45.100 0.019 0.000 0.897 123 G HN 0.795 nan 8.290 nan 0.000 0.520 124 P HA -0.052 nan 4.420 nan 0.000 0.215 124 P C 2.215 179.581 177.300 0.110 0.000 1.157 124 P CA 2.098 65.239 63.100 0.069 0.000 0.874 124 P CB -0.084 31.654 31.700 0.064 0.000 0.790 125 V N 0.400 120.380 119.914 0.111 0.000 2.255 125 V HA -0.297 3.824 4.120 0.001 0.000 0.247 125 V C 2.552 178.701 176.094 0.091 0.000 1.051 125 V CA 2.396 64.785 62.300 0.148 0.000 1.018 125 V CB -1.886 29.953 31.823 0.027 0.000 0.641 125 V HN 0.122 nan 8.190 nan 0.000 0.445 126 A N -0.586 122.252 122.820 0.030 0.000 1.908 126 A HA -0.221 4.100 4.320 0.001 0.000 0.218 126 A C 2.219 179.845 177.584 0.071 0.000 1.181 126 A CA 1.756 53.803 52.037 0.016 0.000 0.627 126 A CB -0.455 18.540 19.000 -0.007 0.000 0.818 126 A HN 0.532 nan 8.150 nan 0.000 0.445 127 E N -0.550 119.700 120.200 0.084 0.000 2.110 127 E HA -0.195 4.156 4.350 0.001 0.000 0.193 127 E C 2.183 178.869 176.600 0.144 0.000 0.988 127 E CA 1.383 57.840 56.400 0.096 0.000 0.804 127 E CB -0.267 29.478 29.700 0.076 0.000 0.745 127 E HN 0.534 nan 8.360 nan 0.000 0.458 128 R N 1.089 121.709 120.500 0.199 0.000 2.092 128 R HA 0.002 4.343 4.340 0.001 0.000 0.231 128 R C 2.070 178.594 176.300 0.373 0.000 1.119 128 R CA 1.546 57.802 56.100 0.260 0.000 0.970 128 R CB -0.691 29.793 30.300 0.308 0.000 0.864 128 R HN 0.111 nan 8.270 nan 0.000 0.440 129 A N 0.716 123.777 122.820 0.401 0.000 1.933 129 A HA -0.162 4.159 4.320 0.001 0.000 0.218 129 A C 1.987 179.761 177.584 0.317 0.000 1.175 129 A CA 1.697 53.956 52.037 0.369 0.000 0.628 129 A CB -0.415 18.649 19.000 0.106 0.000 0.814 129 A HN 0.378 nan 8.150 nan 0.000 0.444 130 K N -0.584 119.941 120.400 0.210 0.000 2.057 130 K HA -0.128 4.193 4.320 0.001 0.000 0.207 130 K C 2.298 179.050 176.600 0.253 0.000 1.049 130 K CA 1.515 57.923 56.287 0.202 0.000 0.931 130 K CB -0.190 32.387 32.500 0.128 0.000 0.714 130 K HN 0.429 nan 8.250 nan 0.000 0.440 131 R N 0.465 121.092 120.500 0.212 0.000 2.092 131 R HA -0.105 4.235 4.340 0.001 0.000 0.231 131 R C 2.335 178.773 176.300 0.230 0.000 1.119 131 R CA 0.842 57.051 56.100 0.182 0.000 0.970 131 R CB -0.406 29.972 30.300 0.130 0.000 0.864 131 R HN 0.103 nan 8.270 nan 0.000 0.440 132 L N 0.430 121.833 121.223 0.300 0.000 2.046 132 L HA -0.134 4.207 4.340 0.001 0.000 0.208 132 L C 2.033 179.210 176.870 0.512 0.000 1.077 132 L CA 1.551 56.606 54.840 0.358 0.000 0.747 132 L CB -0.607 41.688 42.059 0.393 0.000 0.896 132 L HN 0.005 nan 8.230 nan 0.000 0.432 133 F N 0.846 121.019 119.950 0.372 0.000 2.095 133 F HA -0.229 4.299 4.527 0.002 0.000 0.298 133 F C 2.341 178.298 175.800 0.262 0.000 1.104 133 F CA 2.137 60.288 58.000 0.253 0.000 1.232 133 F CB -0.318 38.675 39.000 -0.011 0.000 0.987 133 F HN 0.269 nan 8.300 nan 0.000 0.475 134 E N -0.452 119.860 120.200 0.187 0.000 2.110 134 E HA -0.200 4.150 4.350 0.001 0.000 0.193 134 E C 2.081 178.695 176.600 0.022 0.000 0.988 134 E CA 1.225 57.649 56.400 0.039 0.000 0.804 134 E CB -0.248 29.514 29.700 0.103 0.000 0.745 134 E HN 0.419 nan 8.360 nan 0.000 0.458 135 E N 0.488 120.753 120.200 0.109 0.000 2.106 135 E HA -0.153 4.198 4.350 0.001 0.000 0.192 135 E C 1.838 178.499 176.600 0.102 0.000 0.984 135 E CA 0.553 57.008 56.400 0.091 0.000 0.806 135 E CB -0.309 29.461 29.700 0.117 0.000 0.750 135 E HN 0.233 nan 8.360 nan 0.000 0.458 136 F N 1.668 121.623 119.950 0.010 0.000 2.095 136 F HA -0.189 4.338 4.527 0.001 0.000 0.298 136 F C 2.080 177.816 175.800 -0.107 0.000 1.104 136 F CA 1.279 59.288 58.000 0.015 0.000 1.232 136 F CB -0.355 38.756 39.000 0.184 0.000 0.987 136 F HN -0.073 nan 8.300 nan 0.000 0.475 137 L N -0.119 120.904 121.223 -0.332 0.000 2.201 137 L HA -0.143 4.197 4.340 0.001 0.000 0.212 137 L C 1.722 178.421 176.870 -0.284 0.000 1.105 137 L CA 0.830 55.404 54.840 -0.443 0.000 0.775 137 L CB -0.748 41.063 42.059 -0.413 0.000 0.913 137 L HN 0.056 nan 8.230 nan 0.000 0.440 138 K N 0.000 120.293 120.400 -0.178 0.000 2.780 138 K HA 0.000 4.321 4.320 0.001 0.000 0.191 138 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 138 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543