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 2czw_1_A DATA FIRST_RESID 7 DATA SEQUENCE YVKFEVPKEL AEKALQAVEI ARDTGKIRKG TNETTKAVER GQAKLVIIAE DATA SEQUENCE DVDPEEIVAH LPPLCEEKEI PYIYVPSKKE LGAAAGIEVA AASVAIIEPG DATA SEQUENCE KARDLVEEIA MKVRELMK 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.859 175.900 -0.068 0.000 1.272 7 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 7 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 8 V N 3.922 123.509 119.914 -0.545 0.000 2.372 8 V HA 0.199 4.319 4.120 -0.000 0.000 0.261 8 V C 0.798 176.607 176.094 -0.475 0.000 1.055 8 V CA -0.062 61.693 62.300 -0.909 0.000 0.930 8 V CB 1.194 32.413 31.823 -1.008 0.000 1.031 8 V HN 0.364 nan 8.190 nan 0.000 0.479 9 K N 4.480 124.727 120.400 -0.254 0.000 2.426 9 K HA 0.242 4.562 4.320 -0.000 0.000 0.193 9 K C -0.194 176.486 176.600 0.132 0.000 1.028 9 K CA 0.621 56.928 56.287 0.032 0.000 1.047 9 K CB 0.239 32.927 32.500 0.314 0.000 0.821 9 K HN 0.703 nan 8.250 nan 0.000 0.513 10 F N -1.424 118.566 119.950 0.066 0.000 2.719 10 F HA 0.379 4.906 4.527 -0.000 0.000 0.309 10 F C -1.175 174.620 175.800 -0.007 0.000 1.138 10 F CA -1.493 56.531 58.000 0.040 0.000 0.943 10 F CB 0.859 39.903 39.000 0.073 0.000 1.304 10 F HN -0.350 nan 8.300 nan 0.000 0.445 11 E N 2.172 122.502 120.200 0.217 0.000 2.152 11 E HA 0.374 4.724 4.350 -0.000 0.000 0.285 11 E C -0.746 175.975 176.600 0.203 0.000 1.043 11 E CA -0.407 56.061 56.400 0.113 0.000 0.839 11 E CB 1.976 31.710 29.700 0.056 0.000 1.069 11 E HN 0.520 nan 8.360 nan 0.000 0.399 12 V N 5.980 126.006 119.914 0.186 0.000 2.432 12 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 12 V C -1.946 174.210 176.094 0.102 0.000 1.043 12 V CA -1.753 60.666 62.300 0.198 0.000 0.925 12 V CB 1.016 32.982 31.823 0.237 0.000 0.985 12 V HN 0.484 nan 8.190 nan 0.000 0.466 13 P HA 0.163 nan 4.420 nan 0.000 0.268 13 P C 0.726 178.052 177.300 0.043 0.000 1.205 13 P CA -0.193 62.934 63.100 0.046 0.000 0.771 13 P CB 0.601 32.320 31.700 0.032 0.000 0.858 14 K N 1.578 121.996 120.400 0.031 0.000 2.113 14 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 14 K C 1.542 178.159 176.600 0.028 0.000 1.047 14 K CA 1.718 58.022 56.287 0.028 0.000 0.928 14 K CB -0.113 32.398 32.500 0.019 0.000 0.716 14 K HN 0.459 nan 8.250 nan 0.000 0.446 15 E N 0.828 121.042 120.200 0.023 0.000 2.077 15 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 15 E C 1.803 178.416 176.600 0.023 0.000 0.989 15 E CA 0.804 57.216 56.400 0.019 0.000 0.800 15 E CB -0.233 29.476 29.700 0.014 0.000 0.746 15 E HN 0.102 nan 8.360 nan 0.000 0.452 16 L N 0.233 121.474 121.223 0.029 0.000 2.093 16 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 16 L C 2.012 178.908 176.870 0.043 0.000 1.085 16 L CA 1.727 56.586 54.840 0.032 0.000 0.755 16 L CB -0.753 41.329 42.059 0.038 0.000 0.904 16 L HN 0.125 nan 8.230 nan 0.000 0.435 17 A N -0.956 121.896 122.820 0.054 0.000 1.902 17 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 17 A C 2.180 179.790 177.584 0.044 0.000 1.181 17 A CA 1.728 53.801 52.037 0.061 0.000 0.623 17 A CB -0.542 18.497 19.000 0.066 0.000 0.818 17 A HN 0.567 nan 8.150 nan 0.000 0.443 18 E N -0.273 119.947 120.200 0.034 0.000 2.150 18 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 18 E C 1.947 178.561 176.600 0.023 0.000 0.985 18 E CA 1.117 57.533 56.400 0.026 0.000 0.814 18 E CB -0.106 29.606 29.700 0.021 0.000 0.752 18 E HN 0.573 nan 8.360 nan 0.000 0.466 19 K N 0.298 120.711 120.400 0.022 0.000 2.155 19 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 19 K C 2.102 178.713 176.600 0.019 0.000 1.052 19 K CA 0.844 57.142 56.287 0.017 0.000 0.948 19 K CB 0.017 32.525 32.500 0.014 0.000 0.728 19 K HN 0.023 nan 8.250 nan 0.000 0.448 20 A N 1.263 124.099 122.820 0.026 0.000 1.930 20 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 20 A C 2.030 179.629 177.584 0.026 0.000 1.175 20 A CA 1.040 53.093 52.037 0.027 0.000 0.627 20 A CB -0.452 18.572 19.000 0.039 0.000 0.815 20 A HN 0.141 nan 8.150 nan 0.000 0.443 21 L N -0.932 120.307 121.223 0.027 0.000 2.141 21 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 21 L C 2.789 179.670 176.870 0.018 0.000 1.094 21 L CA 1.155 56.010 54.840 0.024 0.000 0.763 21 L CB -0.485 41.589 42.059 0.025 0.000 0.908 21 L HN 0.485 nan 8.230 nan 0.000 0.437 22 Q N -0.233 119.577 119.800 0.017 0.000 2.079 22 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 22 Q C 2.485 178.492 176.000 0.011 0.000 0.974 22 Q CA 1.480 57.290 55.803 0.013 0.000 0.840 22 Q CB -0.203 28.542 28.738 0.011 0.000 0.898 22 Q HN 0.544 nan 8.270 nan 0.000 0.430 23 A N 0.300 123.127 122.820 0.012 0.000 1.902 23 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 23 A C 2.307 179.897 177.584 0.011 0.000 1.181 23 A CA 1.246 53.289 52.037 0.010 0.000 0.623 23 A CB -0.655 18.351 19.000 0.011 0.000 0.818 23 A HN 0.209 nan 8.150 nan 0.000 0.443 24 V N 0.184 120.106 119.914 0.013 0.000 2.358 24 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 24 V C 2.421 178.521 176.094 0.011 0.000 1.047 24 V CA 2.260 64.568 62.300 0.013 0.000 1.035 24 V CB -0.824 31.008 31.823 0.016 0.000 0.658 24 V HN 0.641 nan 8.190 nan 0.000 0.452 25 E N 0.014 120.220 120.200 0.011 0.000 2.058 25 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 25 E C 2.178 178.783 176.600 0.008 0.000 0.997 25 E CA 1.725 58.131 56.400 0.010 0.000 0.801 25 E CB -0.240 29.466 29.700 0.010 0.000 0.746 25 E HN 0.555 nan 8.360 nan 0.000 0.450 26 I N 1.165 121.739 120.570 0.008 0.000 2.179 26 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 26 I C 2.568 178.688 176.117 0.006 0.000 1.088 26 I CA 0.990 62.293 61.300 0.006 0.000 1.357 26 I CB -0.337 37.666 38.000 0.006 0.000 1.051 26 I HN 0.066 nan 8.210 nan 0.000 0.409 27 A N 0.626 123.450 122.820 0.007 0.000 2.019 27 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 27 A C 2.453 180.040 177.584 0.006 0.000 1.164 27 A CA 1.404 53.445 52.037 0.006 0.000 0.644 27 A CB -0.626 18.378 19.000 0.007 0.000 0.805 27 A HN 0.371 nan 8.150 nan 0.000 0.449 28 R N -0.230 120.273 120.500 0.007 0.000 2.066 28 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 28 R C 1.008 177.311 176.300 0.005 0.000 1.131 28 R CA 1.822 57.926 56.100 0.006 0.000 0.955 28 R CB -0.262 30.043 30.300 0.007 0.000 0.851 28 R HN 0.437 nan 8.270 nan 0.000 0.432 29 D N -0.783 119.621 120.400 0.005 0.000 2.249 29 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 29 D C 1.525 177.827 176.300 0.004 0.000 0.962 29 D CA 1.725 55.728 54.000 0.005 0.000 0.860 29 D CB 0.336 41.139 40.800 0.005 0.000 0.955 29 D HN 0.448 nan 8.370 nan 0.000 0.505 30 T N -3.311 111.245 114.554 0.004 0.000 3.003 30 T HA 0.419 4.769 4.350 -0.000 0.000 0.261 30 T C 0.991 175.693 174.700 0.003 0.000 1.003 30 T CA 0.195 62.297 62.100 0.003 0.000 0.917 30 T CB 1.094 69.964 68.868 0.003 0.000 1.084 30 T HN 0.072 nan 8.240 nan 0.000 0.522 31 G N 0.602 109.404 108.800 0.004 0.000 3.340 31 G HA2 0.624 4.584 3.960 -0.000 0.000 0.176 31 G HA3 0.624 4.584 3.960 -0.000 0.000 0.176 31 G C -1.523 173.380 174.900 0.004 0.000 1.103 31 G CA -0.819 44.283 45.100 0.004 0.000 0.779 31 G HN 0.423 nan 8.290 nan 0.000 0.673 32 K N 0.243 120.645 120.400 0.004 0.000 2.581 32 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 32 K C -1.194 175.409 176.600 0.005 0.000 0.966 32 K CA -0.647 55.643 56.287 0.004 0.000 0.811 32 K CB 1.525 34.027 32.500 0.004 0.000 1.223 32 K HN 0.614 nan 8.250 nan 0.000 0.438 33 I N -0.148 120.424 120.570 0.005 0.000 2.892 33 I HA 0.666 4.836 4.170 -0.000 0.000 0.306 33 I C -0.986 175.134 176.117 0.005 0.000 1.078 33 I CA -1.166 60.137 61.300 0.005 0.000 1.032 33 I CB 2.034 40.038 38.000 0.006 0.000 1.229 33 I HN 0.355 nan 8.210 nan 0.000 0.435 34 R N 2.773 123.276 120.500 0.004 0.000 2.514 34 R HA 0.594 4.934 4.340 -0.000 0.000 0.301 34 R C -1.229 175.073 176.300 0.004 0.000 0.962 34 R CA -1.055 55.047 56.100 0.004 0.000 0.882 34 R CB 1.750 32.052 30.300 0.003 0.000 1.143 34 R HN 0.588 nan 8.270 nan 0.000 0.452 35 K N 0.266 120.668 120.400 0.004 0.000 2.221 35 K HA 0.705 5.025 4.320 -0.000 0.000 0.258 35 K C -0.256 176.347 176.600 0.004 0.000 0.944 35 K CA -0.080 56.210 56.287 0.004 0.000 0.823 35 K CB 2.004 34.508 32.500 0.005 0.000 1.113 35 K HN 0.801 nan 8.250 nan 0.000 0.431 36 G N 0.237 109.039 108.800 0.003 0.000 2.675 36 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 36 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 36 G C 0.639 175.542 174.900 0.005 0.000 1.215 36 G CA -0.261 44.841 45.100 0.004 0.000 0.777 36 G HN 0.643 nan 8.290 nan 0.000 0.638 37 T N -1.234 113.326 114.554 0.011 0.000 2.915 37 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 37 T C 1.952 176.679 174.700 0.046 0.000 1.071 37 T CA 1.904 64.022 62.100 0.030 0.000 1.132 37 T CB -0.156 68.751 68.868 0.066 0.000 0.878 37 T HN 0.490 nan 8.240 nan 0.000 0.479 38 N N 1.533 120.247 118.700 0.024 0.000 2.058 38 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 38 N C 1.983 177.502 175.510 0.015 0.000 1.037 38 N CA 1.353 54.412 53.050 0.015 0.000 0.848 38 N CB -0.315 38.173 38.487 0.001 0.000 1.021 38 N HN 0.453 nan 8.380 nan 0.000 0.422 39 E N 0.123 120.329 120.200 0.010 0.000 2.274 39 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 39 E C 1.689 178.294 176.600 0.008 0.000 0.996 39 E CA 0.551 56.956 56.400 0.007 0.000 0.840 39 E CB -0.264 29.438 29.700 0.004 0.000 0.772 39 E HN 0.361 nan 8.360 nan 0.000 0.491 40 T N 0.646 115.205 114.554 0.008 0.000 2.737 40 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 40 T C 1.945 176.648 174.700 0.006 0.000 1.038 40 T CA 1.742 63.842 62.100 -0.000 0.000 1.144 40 T CB -0.345 68.513 68.868 -0.016 0.000 0.866 40 T HN 0.165 nan 8.240 nan 0.000 0.434 41 T N 1.778 116.353 114.554 0.035 0.000 2.652 41 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 41 T C 1.996 176.716 174.700 0.033 0.000 1.039 41 T CA 1.555 63.694 62.100 0.066 0.000 1.153 41 T CB -0.250 68.712 68.868 0.157 0.000 0.863 41 T HN 0.359 nan 8.240 nan 0.000 0.428 42 K N 1.121 121.535 120.400 0.022 0.000 2.063 42 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 42 K C 2.386 178.991 176.600 0.008 0.000 1.048 42 K CA 1.295 57.589 56.287 0.011 0.000 0.928 42 K CB -0.384 32.119 32.500 0.006 0.000 0.713 42 K HN 0.286 nan 8.250 nan 0.000 0.442 43 A N 0.195 123.019 122.820 0.007 0.000 1.933 43 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 43 A C 2.195 179.782 177.584 0.004 0.000 1.175 43 A CA 1.590 53.630 52.037 0.005 0.000 0.628 43 A CB -0.486 18.516 19.000 0.004 0.000 0.814 43 A HN 0.169 nan 8.150 nan 0.000 0.444 44 V N 0.162 120.077 119.914 0.003 0.000 2.323 44 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 44 V C 2.342 178.439 176.094 0.005 0.000 1.041 44 V CA 2.154 64.454 62.300 0.000 0.000 1.025 44 V CB -0.915 30.900 31.823 -0.014 0.000 0.656 44 V HN 0.650 nan 8.190 nan 0.000 0.451 45 E N 0.244 120.448 120.200 0.008 0.000 2.118 45 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 45 E C 2.142 178.745 176.600 0.006 0.000 0.992 45 E CA 1.130 57.535 56.400 0.008 0.000 0.804 45 E CB -0.183 29.522 29.700 0.009 0.000 0.741 45 E HN 0.557 nan 8.360 nan 0.000 0.458 46 R N -0.377 120.126 120.500 0.006 0.000 2.317 46 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 46 R C 1.003 177.306 176.300 0.005 0.000 0.914 46 R CA 0.446 56.549 56.100 0.005 0.000 1.060 46 R CB 0.555 30.857 30.300 0.004 0.000 1.015 46 R HN 0.212 nan 8.270 nan 0.000 0.498 47 G N 1.756 110.560 108.800 0.007 0.000 2.179 47 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.257 47 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.257 47 G C 0.657 175.561 174.900 0.007 0.000 1.010 47 G CA 0.520 45.625 45.100 0.008 0.000 0.736 47 G HN 0.431 nan 8.290 nan 0.000 0.513 48 Q N -0.484 119.320 119.800 0.006 0.000 2.269 48 Q HA 0.399 4.739 4.340 -0.000 0.000 0.201 48 Q C 1.792 177.796 176.000 0.007 0.000 0.946 48 Q CA 0.713 56.519 55.803 0.006 0.000 0.877 48 Q CB 0.241 28.982 28.738 0.005 0.000 0.963 48 Q HN 0.863 nan 8.270 nan 0.000 0.472 49 A N 0.968 123.793 122.820 0.008 0.000 2.450 49 A HA 0.128 4.448 4.320 -0.000 0.000 0.255 49 A C 0.325 177.917 177.584 0.013 0.000 1.096 49 A CA -0.169 51.873 52.037 0.010 0.000 0.778 49 A CB 0.482 19.487 19.000 0.009 0.000 1.031 49 A HN -0.003 nan 8.150 nan 0.000 0.494 50 K N 0.281 120.689 120.400 0.012 0.000 2.334 50 K HA 0.350 4.670 4.320 -0.000 0.000 0.195 50 K C -0.348 176.262 176.600 0.017 0.000 1.045 50 K CA 0.499 56.794 56.287 0.013 0.000 1.004 50 K CB 0.203 32.708 32.500 0.008 0.000 0.837 50 K HN 0.545 nan 8.250 nan 0.000 0.510 51 L N -0.401 120.834 121.223 0.020 0.000 2.565 51 L HA 0.389 4.729 4.340 -0.000 0.000 0.261 51 L C -1.829 175.059 176.870 0.030 0.000 0.932 51 L CA -0.692 54.164 54.840 0.027 0.000 0.878 51 L CB 2.022 44.092 42.059 0.018 0.000 1.333 51 L HN -0.263 nan 8.230 nan 0.000 0.409 52 V N 5.780 125.724 119.914 0.049 0.000 2.417 52 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 52 V C -0.443 175.673 176.094 0.036 0.000 1.024 52 V CA -0.343 61.977 62.300 0.033 0.000 0.861 52 V CB 1.660 33.494 31.823 0.019 0.000 0.985 52 V HN 0.571 nan 8.190 nan 0.000 0.436 53 I N 6.282 126.861 120.570 0.015 0.000 2.362 53 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 53 I C -0.243 175.881 176.117 0.012 0.000 0.994 53 I CA 0.020 61.331 61.300 0.019 0.000 1.158 53 I CB 1.429 39.446 38.000 0.027 0.000 1.315 53 I HN 0.377 nan 8.210 nan 0.000 0.451 54 I N 5.303 125.883 120.570 0.017 0.000 2.406 54 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 54 I C 0.300 176.535 176.117 0.195 0.000 0.999 54 I CA -0.910 60.428 61.300 0.062 0.000 1.124 54 I CB 1.778 39.791 38.000 0.022 0.000 1.289 54 I HN 0.635 nan 8.210 nan 0.000 0.441 55 A N 5.025 127.945 122.820 0.167 0.000 2.425 55 A HA 0.234 4.553 4.320 -0.000 0.000 0.249 55 A C 0.818 178.585 177.584 0.305 0.000 1.084 55 A CA -0.133 52.015 52.037 0.186 0.000 0.781 55 A CB 0.195 19.266 19.000 0.118 0.000 1.019 55 A HN 0.873 nan 8.150 nan 0.000 0.490 56 E N 0.536 120.861 120.200 0.208 0.000 2.478 56 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 56 E C -0.317 176.323 176.600 0.067 0.000 1.045 56 E CA 0.614 57.068 56.400 0.089 0.000 0.868 56 E CB 0.200 29.844 29.700 -0.093 0.000 0.885 56 E HN 0.821 nan 8.360 nan 0.000 0.505 57 D N 0.547 121.017 120.400 0.117 0.000 2.738 57 D HA 0.044 4.684 4.640 -0.000 0.000 0.246 57 D C -0.044 176.327 176.300 0.118 0.000 1.270 57 D CA -0.321 53.730 54.000 0.084 0.000 0.833 57 D CB -0.004 40.822 40.800 0.043 0.000 1.040 57 D HN -0.202 nan 8.370 nan 0.000 0.487 58 V N 0.778 120.815 119.914 0.205 0.000 2.498 58 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 58 V C 0.017 176.192 176.094 0.135 0.000 1.048 58 V CA -0.127 62.255 62.300 0.137 0.000 0.967 58 V CB 1.462 33.331 31.823 0.077 0.000 0.988 58 V HN 0.249 nan 8.190 nan 0.000 0.473 59 D N 4.687 125.133 120.400 0.075 0.000 2.891 59 D HA 0.390 5.030 4.640 -0.000 0.000 0.224 59 D C -2.679 173.643 176.300 0.037 0.000 1.321 59 D CA -1.064 52.973 54.000 0.062 0.000 0.929 59 D CB 2.538 43.369 40.800 0.052 0.000 1.551 59 D HN 0.332 nan 8.370 nan 0.000 0.574 60 P HA 0.182 nan 4.420 nan 0.000 0.265 60 P C 0.721 178.048 177.300 0.044 0.000 1.193 60 P CA -0.081 63.041 63.100 0.036 0.000 0.765 60 P CB 0.863 32.576 31.700 0.021 0.000 0.823 61 E N 1.146 121.394 120.200 0.081 0.000 2.160 61 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 61 E C 1.238 177.834 176.600 -0.008 0.000 0.991 61 E CA 1.145 57.612 56.400 0.113 0.000 0.810 61 E CB -0.007 29.834 29.700 0.236 0.000 0.742 61 E HN 0.541 nan 8.360 nan 0.000 0.466 62 E N 0.633 120.844 120.200 0.019 0.000 2.273 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 62 E C 1.774 178.379 176.600 0.008 0.000 1.002 62 E CA 0.742 57.149 56.400 0.012 0.000 0.828 62 E CB -0.206 29.502 29.700 0.013 0.000 0.747 62 E HN 0.373 nan 8.360 nan 0.000 0.491 63 I N -0.169 120.391 120.570 -0.016 0.000 2.286 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 63 I C 1.821 177.943 176.117 0.008 0.000 1.115 63 I CA 1.249 62.546 61.300 -0.005 0.000 1.392 63 I CB -0.065 37.923 38.000 -0.020 0.000 1.065 63 I HN 0.136 nan 8.210 nan 0.000 0.418 64 V N -3.725 116.087 119.914 -0.170 0.000 3.432 64 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 64 V C 2.042 177.842 176.094 -0.490 0.000 1.464 64 V CA 0.344 62.429 62.300 -0.357 0.000 1.046 64 V CB -0.055 31.475 31.823 -0.488 0.000 0.887 64 V HN 0.144 nan 8.190 nan 0.000 0.441 65 A N 2.037 124.669 122.820 -0.312 0.000 2.032 65 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 65 A C 2.131 179.662 177.584 -0.087 0.000 1.165 65 A CA 2.273 54.211 52.037 -0.166 0.000 0.645 65 A CB -1.020 17.980 19.000 0.001 0.000 0.807 65 A HN 0.971 nan 8.150 nan 0.000 0.453 66 H N -0.991 118.009 119.070 -0.118 0.000 2.529 66 H HA 0.126 4.682 4.556 -0.000 0.000 0.277 66 H C 1.761 177.016 175.328 -0.121 0.000 0.999 66 H CA 1.017 57.010 56.048 -0.091 0.000 1.256 66 H CB -0.686 29.030 29.762 -0.076 0.000 1.402 66 H HN 0.449 nan 8.280 nan 0.000 0.566 67 L N 0.698 121.450 121.223 -0.785 0.000 2.017 67 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 67 L C -0.262 176.313 176.870 -0.492 0.000 1.073 67 L CA 1.119 55.596 54.840 -0.605 0.000 0.745 67 L CB -1.341 40.365 42.059 -0.589 0.000 0.894 67 L HN 0.292 nan 8.230 nan 0.000 0.432 68 P HA -0.130 nan 4.420 nan 0.000 0.214 68 P C -1.384 175.676 177.300 -0.400 0.000 1.163 68 P CA 1.613 64.302 63.100 -0.685 0.000 0.883 68 P CB -1.095 30.470 31.700 -0.224 0.000 0.788 69 P HA -0.137 nan 4.420 nan 0.000 0.218 69 P C 1.706 178.965 177.300 -0.068 0.000 1.149 69 P CA 1.141 64.204 63.100 -0.062 0.000 0.817 69 P CB -0.275 31.419 31.700 -0.010 0.000 0.785 70 L N 0.305 121.468 121.223 -0.101 0.000 2.027 70 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 70 L C 2.514 179.341 176.870 -0.072 0.000 1.074 70 L CA 1.861 56.665 54.840 -0.060 0.000 0.745 70 L CB -1.392 40.644 42.059 -0.037 0.000 0.898 70 L HN -0.044 nan 8.230 nan 0.000 0.433 71 C N -0.207 118.999 119.300 -0.156 0.000 2.425 71 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 71 C C 2.580 177.583 174.990 0.023 0.000 1.280 71 C CA 0.944 59.909 59.018 -0.089 0.000 1.744 71 C CB -0.972 26.653 27.740 -0.192 0.000 1.989 71 C HN 0.585 nan 8.230 nan 0.000 0.491 72 E N 0.383 120.596 120.200 0.023 0.000 2.107 72 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 72 E C 2.206 178.840 176.600 0.057 0.000 0.982 72 E CA 0.901 57.361 56.400 0.101 0.000 0.809 72 E CB -0.282 29.495 29.700 0.129 0.000 0.756 72 E HN 0.714 nan 8.360 nan 0.000 0.459 73 E N 0.970 121.186 120.200 0.028 0.000 2.153 73 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 73 E C 1.352 177.965 176.600 0.022 0.000 0.988 73 E CA 0.919 57.333 56.400 0.023 0.000 0.811 73 E CB 0.272 29.981 29.700 0.014 0.000 0.746 73 E HN -0.057 nan 8.360 nan 0.000 0.466 74 K N 0.529 120.941 120.400 0.020 0.000 2.358 74 K HA 0.021 4.341 4.320 -0.000 0.000 0.197 74 K C -0.031 176.586 176.600 0.028 0.000 1.025 74 K CA 0.390 56.689 56.287 0.019 0.000 1.104 74 K CB 0.427 32.934 32.500 0.012 0.000 0.855 74 K HN 0.246 nan 8.250 nan 0.000 0.531 75 E N 1.282 121.507 120.200 0.042 0.000 2.320 75 E HA -0.186 4.164 4.350 -0.000 0.000 0.234 75 E C -0.974 175.657 176.600 0.052 0.000 1.183 75 E CA 0.039 56.470 56.400 0.051 0.000 0.713 75 E CB -0.660 29.060 29.700 0.034 0.000 1.226 75 E HN 0.065 nan 8.360 nan 0.000 0.382 76 I N 1.415 122.027 120.570 0.070 0.000 2.377 76 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 76 I C -1.997 174.195 176.117 0.125 0.000 0.987 76 I CA -2.424 58.917 61.300 0.069 0.000 1.185 76 I CB 0.905 38.933 38.000 0.047 0.000 1.341 76 I HN 0.002 nan 8.210 nan 0.000 0.455 77 P HA 0.124 nan 4.420 nan 0.000 0.268 77 P C -1.328 176.059 177.300 0.145 0.000 1.204 77 P CA 0.432 63.577 63.100 0.074 0.000 0.768 77 P CB 0.123 31.832 31.700 0.014 0.000 0.842 78 Y N 2.126 122.424 120.300 -0.003 0.000 2.562 78 Y HA 0.836 5.386 4.550 -0.000 0.000 0.345 78 Y C -1.456 174.446 175.900 0.004 0.000 1.045 78 Y CA -1.517 56.559 58.100 -0.038 0.000 1.028 78 Y CB 1.472 39.876 38.460 -0.094 0.000 1.297 78 Y HN 0.309 nan 8.280 nan 0.000 0.463 79 I N 2.588 123.145 120.570 -0.022 0.000 2.913 79 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 79 I C -1.854 174.196 176.117 -0.112 0.000 1.246 79 I CA -1.129 60.142 61.300 -0.048 0.000 1.010 79 I CB 2.147 40.176 38.000 0.048 0.000 1.259 79 I HN 0.807 nan 8.210 nan 0.000 0.434 80 Y N 5.223 125.578 120.300 0.091 0.000 2.352 80 Y HA 0.596 5.146 4.550 -0.000 0.000 0.326 80 Y C 0.076 176.004 175.900 0.047 0.000 1.166 80 Y CA -0.575 57.553 58.100 0.046 0.000 1.182 80 Y CB 1.632 40.059 38.460 -0.054 0.000 1.216 80 Y HN 0.306 nan 8.280 nan 0.000 0.474 81 V N 0.139 120.178 119.914 0.209 0.000 2.735 81 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 81 V C -2.342 173.819 176.094 0.111 0.000 1.061 81 V CA -2.435 59.941 62.300 0.127 0.000 0.913 81 V CB 2.132 34.009 31.823 0.090 0.000 1.005 81 V HN 0.593 nan 8.190 nan 0.000 0.428 82 P HA -0.025 nan 4.420 nan 0.000 0.221 82 P C 0.629 177.954 177.300 0.042 0.000 1.150 82 P CA 1.072 64.196 63.100 0.041 0.000 0.800 82 P CB 0.536 32.249 31.700 0.022 0.000 0.787 83 S N -0.174 115.555 115.700 0.047 0.000 2.659 83 S HA 0.301 4.771 4.470 -0.000 0.000 0.312 83 S C 1.168 175.796 174.600 0.047 0.000 1.114 83 S CA -0.803 57.422 58.200 0.042 0.000 1.063 83 S CB 1.069 64.287 63.200 0.030 0.000 0.996 83 S HN 0.023 nan 8.310 nan 0.000 0.478 84 K N 3.779 124.209 120.400 0.050 0.000 2.209 84 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 84 K C 1.711 178.330 176.600 0.033 0.000 1.048 84 K CA 1.154 57.468 56.287 0.046 0.000 0.940 84 K CB -0.224 32.304 32.500 0.047 0.000 0.729 84 K HN 0.435 nan 8.250 nan 0.000 0.451 85 K N 1.675 122.092 120.400 0.029 0.000 2.026 85 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 85 K C 1.947 178.560 176.600 0.021 0.000 1.048 85 K CA 1.610 57.911 56.287 0.022 0.000 0.929 85 K CB -0.009 32.502 32.500 0.019 0.000 0.713 85 K HN 0.132 nan 8.250 nan 0.000 0.439 86 E N 0.231 120.445 120.200 0.024 0.000 2.208 86 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 86 E C 1.875 178.490 176.600 0.025 0.000 0.988 86 E CA 0.621 57.034 56.400 0.023 0.000 0.828 86 E CB -0.263 29.451 29.700 0.024 0.000 0.763 86 E HN 0.258 nan 8.360 nan 0.000 0.478 87 L N 0.677 121.918 121.223 0.029 0.000 2.056 87 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 87 L C 2.121 179.004 176.870 0.023 0.000 1.078 87 L CA 2.188 57.045 54.840 0.030 0.000 0.749 87 L CB -0.985 41.096 42.059 0.037 0.000 0.901 87 L HN 0.099 nan 8.230 nan 0.000 0.433 88 G N -0.997 107.816 108.800 0.021 0.000 2.418 88 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 88 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 88 G C 1.607 176.516 174.900 0.014 0.000 1.158 88 G CA 0.846 45.956 45.100 0.016 0.000 0.771 88 G HN 0.637 nan 8.290 nan 0.000 0.545 89 A N 1.223 124.052 122.820 0.015 0.000 1.902 89 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 89 A C 2.816 180.408 177.584 0.013 0.000 1.181 89 A CA 2.340 54.385 52.037 0.013 0.000 0.623 89 A CB -0.814 18.194 19.000 0.013 0.000 0.818 89 A HN 0.814 nan 8.150 nan 0.000 0.443 90 A N -0.367 122.462 122.820 0.015 0.000 1.969 90 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 90 A C 2.337 179.929 177.584 0.013 0.000 1.169 90 A CA 1.798 53.844 52.037 0.014 0.000 0.635 90 A CB -0.787 18.223 19.000 0.017 0.000 0.810 90 A HN 1.095 nan 8.150 nan 0.000 0.445 91 A N -1.980 120.848 122.820 0.013 0.000 2.206 91 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 91 A C 1.777 179.366 177.584 0.009 0.000 1.158 91 A CA 1.354 53.398 52.037 0.011 0.000 0.761 91 A CB -0.767 18.239 19.000 0.011 0.000 0.801 91 A HN 1.857 nan 8.150 nan 0.000 0.473 92 G N -0.930 107.876 108.800 0.009 0.000 2.163 92 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.213 92 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.213 92 G C 0.141 175.045 174.900 0.007 0.000 0.991 92 G CA 0.068 45.173 45.100 0.008 0.000 0.653 92 G HN 1.241 nan 8.290 nan 0.000 0.518 93 I N -3.178 117.397 120.570 0.008 0.000 2.693 93 I HA 0.697 4.867 4.170 -0.000 0.000 0.303 93 I C 0.907 177.029 176.117 0.008 0.000 1.025 93 I CA -1.234 60.071 61.300 0.008 0.000 1.086 93 I CB 1.535 39.539 38.000 0.008 0.000 1.268 93 I HN -0.047 nan 8.210 nan 0.000 0.440 94 E N 2.393 122.598 120.200 0.008 0.000 2.482 94 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 94 E C 0.420 177.025 176.600 0.009 0.000 1.047 94 E CA 0.453 56.858 56.400 0.008 0.000 0.869 94 E CB 0.279 29.983 29.700 0.007 0.000 0.836 94 E HN 0.626 nan 8.360 nan 0.000 0.520 95 V N -2.592 117.328 119.914 0.009 0.000 3.166 95 V HA 0.735 4.855 4.120 -0.000 0.000 0.317 95 V C 0.160 176.261 176.094 0.012 0.000 1.136 95 V CA -1.296 61.010 62.300 0.010 0.000 1.035 95 V CB 1.328 33.157 31.823 0.009 0.000 1.110 95 V HN -0.033 nan 8.190 nan 0.000 0.450 96 A N 0.448 123.277 122.820 0.014 0.000 2.466 96 A HA 0.718 5.038 4.320 -0.000 0.000 0.238 96 A C 0.390 177.983 177.584 0.016 0.000 1.074 96 A CA 0.284 52.331 52.037 0.017 0.000 0.774 96 A CB -0.112 18.900 19.000 0.020 0.000 1.015 96 A HN 2.359 nan 8.150 nan 0.000 0.498 97 A N 0.579 123.410 122.820 0.019 0.000 2.353 97 A HA 0.645 4.965 4.320 -0.000 0.000 0.299 97 A C 0.734 178.329 177.584 0.019 0.000 1.089 97 A CA 0.108 52.154 52.037 0.016 0.000 0.736 97 A CB 0.943 19.952 19.000 0.015 0.000 1.195 97 A HN 1.974 nan 8.150 nan 0.000 0.447 98 A N 1.860 124.687 122.820 0.012 0.000 1.929 98 A HA 0.372 4.692 4.320 -0.000 0.000 0.216 98 A C 1.224 178.808 177.584 0.000 0.000 1.176 98 A CA 1.757 53.798 52.037 0.008 0.000 0.628 98 A CB -0.324 18.669 19.000 -0.011 0.000 0.816 98 A HN 2.002 nan 8.150 nan 0.000 0.444 99 S N -2.896 112.800 115.700 -0.007 0.000 2.570 99 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 99 S C -1.175 173.422 174.600 -0.006 0.000 1.149 99 S CA -0.570 57.621 58.200 -0.015 0.000 0.837 99 S CB 1.708 64.876 63.200 -0.053 0.000 1.124 99 S HN 0.503 nan 8.310 nan 0.000 0.465 100 V N 0.408 120.320 119.914 -0.003 0.000 2.971 100 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 100 V C -0.541 175.553 176.094 0.000 0.000 1.130 100 V CA -0.359 61.942 62.300 0.002 0.000 0.964 100 V CB 1.985 33.813 31.823 0.009 0.000 1.029 100 V HN 1.461 nan 8.190 nan 0.000 0.427 101 A N 4.655 127.476 122.820 0.002 0.000 2.319 101 A HA 0.837 5.157 4.320 -0.000 0.000 0.310 101 A C -0.805 176.783 177.584 0.006 0.000 1.152 101 A CA -0.473 51.566 52.037 0.003 0.000 0.783 101 A CB 0.752 19.752 19.000 -0.000 0.000 1.184 101 A HN 0.758 nan 8.150 nan 0.000 0.474 102 I N 4.438 125.013 120.570 0.009 0.000 2.337 102 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 102 I C 0.436 176.557 176.117 0.008 0.000 1.046 102 I CA -0.377 60.928 61.300 0.008 0.000 1.324 102 I CB 0.835 38.841 38.000 0.009 0.000 1.409 102 I HN 0.609 nan 8.210 nan 0.000 0.494 103 I N 4.508 125.082 120.570 0.006 0.000 2.628 103 I HA 0.100 4.270 4.170 -0.000 0.000 0.255 103 I C 0.695 176.815 176.117 0.005 0.000 1.119 103 I CA 1.037 62.341 61.300 0.005 0.000 1.448 103 I CB -0.407 37.596 38.000 0.005 0.000 1.133 103 I HN 0.539 nan 8.210 nan 0.000 0.438 104 E N 0.818 121.021 120.200 0.005 0.000 2.235 104 E HA 0.225 4.575 4.350 -0.000 0.000 0.252 104 E C -1.896 174.706 176.600 0.004 0.000 0.886 104 E CA -1.633 54.769 56.400 0.004 0.000 0.767 104 E CB 2.261 31.963 29.700 0.003 0.000 1.205 104 E HN -0.059 nan 8.360 nan 0.000 0.421 105 P HA -0.214 nan 4.420 nan 0.000 0.217 105 P C 0.817 178.120 177.300 0.004 0.000 1.148 105 P CA 1.599 64.701 63.100 0.004 0.000 0.828 105 P CB 0.222 31.924 31.700 0.003 0.000 0.783 106 G N -0.292 108.510 108.800 0.003 0.000 2.561 106 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.289 106 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.289 106 G C 0.871 175.773 174.900 0.003 0.000 1.169 106 G CA 0.542 45.644 45.100 0.003 0.000 0.980 106 G HN 0.240 nan 8.290 nan 0.000 0.550 107 K N 1.262 121.663 120.400 0.003 0.000 2.504 107 K HA 0.341 4.661 4.320 -0.000 0.000 0.195 107 K C 2.239 178.841 176.600 0.002 0.000 1.036 107 K CA 0.889 57.178 56.287 0.002 0.000 0.984 107 K CB 0.011 32.512 32.500 0.003 0.000 0.788 107 K HN 0.655 nan 8.250 nan 0.000 0.488 108 A N 1.418 124.239 122.820 0.003 0.000 2.370 108 A HA 0.035 4.355 4.320 -0.000 0.000 0.238 108 A C 1.729 179.314 177.584 0.002 0.000 1.289 108 A CA -0.102 51.937 52.037 0.003 0.000 0.885 108 A CB -0.380 18.623 19.000 0.005 0.000 0.961 108 A HN 0.182 nan 8.150 nan 0.000 0.499 109 R N 0.443 120.944 120.500 0.002 0.000 2.094 109 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 109 R C 0.994 177.293 176.300 -0.001 0.000 1.137 109 R CA 2.251 58.352 56.100 0.001 0.000 0.943 109 R CB -0.229 30.071 30.300 0.000 0.000 0.850 109 R HN 0.459 nan 8.270 nan 0.000 0.433 110 D N 0.534 120.933 120.400 -0.001 0.000 2.117 110 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 110 D C 1.913 178.211 176.300 -0.003 0.000 0.982 110 D CA 0.775 54.774 54.000 -0.002 0.000 0.828 110 D CB -0.259 40.539 40.800 -0.002 0.000 0.967 110 D HN 0.179 nan 8.370 nan 0.000 0.464 111 L N 0.989 122.211 121.223 -0.001 0.000 2.042 111 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 111 L C 2.260 179.129 176.870 -0.002 0.000 1.076 111 L CA 1.316 56.155 54.840 -0.001 0.000 0.749 111 L CB -0.582 41.478 42.059 0.002 0.000 0.893 111 L HN -0.141 nan 8.230 nan 0.000 0.432 112 V N -0.497 119.416 119.914 -0.001 0.000 2.343 112 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 112 V C 2.611 178.701 176.094 -0.007 0.000 1.051 112 V CA 1.754 64.053 62.300 -0.001 0.000 1.036 112 V CB -0.583 31.240 31.823 0.001 0.000 0.654 112 V HN 0.412 nan 8.190 nan 0.000 0.451 113 E N -0.085 120.111 120.200 -0.007 0.000 2.106 113 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 113 E C 2.213 178.803 176.600 -0.016 0.000 0.984 113 E CA 1.303 57.696 56.400 -0.011 0.000 0.806 113 E CB -0.254 29.441 29.700 -0.009 0.000 0.750 113 E HN 0.748 nan 8.360 nan 0.000 0.458 114 E N 0.201 120.392 120.200 -0.014 0.000 2.072 114 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 114 E C 1.992 178.579 176.600 -0.023 0.000 0.985 114 E CA 0.947 57.337 56.400 -0.017 0.000 0.801 114 E CB -0.123 29.570 29.700 -0.011 0.000 0.750 114 E HN 0.247 nan 8.360 nan 0.000 0.452 115 I N 1.186 121.745 120.570 -0.018 0.000 2.179 115 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 115 I C 2.664 178.755 176.117 -0.042 0.000 1.088 115 I CA 1.092 62.379 61.300 -0.022 0.000 1.357 115 I CB -0.391 37.604 38.000 -0.009 0.000 1.051 115 I HN 0.201 nan 8.210 nan 0.000 0.409 116 A N 0.452 123.250 122.820 -0.038 0.000 1.940 116 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 116 A C 2.411 179.954 177.584 -0.068 0.000 1.176 116 A CA 1.949 53.955 52.037 -0.052 0.000 0.631 116 A CB -0.663 18.319 19.000 -0.031 0.000 0.814 116 A HN 0.487 nan 8.150 nan 0.000 0.446 117 M N -0.543 119.025 119.600 -0.054 0.000 2.099 117 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 117 M C 1.867 178.122 176.300 -0.075 0.000 1.067 117 M CA 2.009 57.275 55.300 -0.056 0.000 1.124 117 M CB -0.207 32.369 32.600 -0.040 0.000 1.353 117 M HN 0.329 nan 8.290 nan 0.000 0.410 118 K N -0.448 119.909 120.400 -0.072 0.000 2.211 118 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 118 K C 1.760 178.278 176.600 -0.137 0.000 1.050 118 K CA 1.153 57.391 56.287 -0.082 0.000 0.945 118 K CB -0.098 32.370 32.500 -0.054 0.000 0.732 118 K HN 0.276 nan 8.250 nan 0.000 0.451 119 V N 1.100 120.912 119.914 -0.169 0.000 2.453 119 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 119 V C 2.282 178.158 176.094 -0.364 0.000 1.048 119 V CA 1.337 63.450 62.300 -0.311 0.000 1.049 119 V CB -0.409 31.242 31.823 -0.287 0.000 0.672 119 V HN 0.263 nan 8.190 nan 0.000 0.457 120 R N -0.176 120.189 120.500 -0.225 0.000 2.105 120 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 120 R C 2.366 178.560 176.300 -0.176 0.000 1.135 120 R CA 1.512 57.504 56.100 -0.180 0.000 0.967 120 R CB -0.059 30.176 30.300 -0.108 0.000 0.861 120 R HN 0.497 nan 8.270 nan 0.000 0.442 121 E N 0.515 120.619 120.200 -0.160 0.000 2.046 121 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 121 E C 2.110 178.611 176.600 -0.165 0.000 0.982 121 E CA 0.852 57.175 56.400 -0.129 0.000 0.800 121 E CB -0.195 29.448 29.700 -0.095 0.000 0.756 121 E HN 0.377 nan 8.360 nan 0.000 0.449 122 L N 0.219 121.296 121.223 -0.243 0.000 2.129 122 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 122 L C 2.466 179.145 176.870 -0.318 0.000 1.087 122 L CA 1.101 55.768 54.840 -0.289 0.000 0.757 122 L CB -0.359 41.426 42.059 -0.456 0.000 0.896 122 L HN 0.143 nan 8.230 nan 0.000 0.434 123 M N -0.969 118.398 119.600 -0.388 0.000 2.556 123 M HA 0.037 4.517 4.480 -0.000 0.000 0.245 123 M C 0.523 176.758 176.300 -0.108 0.000 1.128 123 M CA 0.053 55.205 55.300 -0.247 0.000 1.069 123 M CB 0.171 32.612 32.600 -0.266 0.000 1.469 123 M HN 0.065 nan 8.290 nan 0.000 0.494 124 K N 0.000 120.334 120.400 -0.110 0.000 2.780 124 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 124 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 124 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543