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 2x18_1_C DATA FIRST_RESID 4 DATA SEQUENCE VTIVKEGWVQ KRGEYIKNWR PRYFLLKTDG SFIGYKEKPQ DVDLPYPLNN DATA SEQUENCE FSVAKCQLMK TERPKPNTFI IRCLQWTTVI ERTFHVDTPE EREEWTEAIQ DATA SEQUENCE AVADRLQRQE EERMN 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.098 176.094 0.007 0.000 1.182 4 V CA 0.000 62.304 62.300 0.006 0.000 1.235 4 V CB 0.000 31.829 31.823 0.009 0.000 1.184 5 T N 0.949 115.507 114.554 0.008 0.000 2.864 5 T HA 0.834 5.184 4.350 -0.000 0.000 0.289 5 T C -0.536 174.174 174.700 0.016 0.000 1.082 5 T CA -0.839 61.266 62.100 0.008 0.000 1.009 5 T CB 2.025 70.893 68.868 0.000 0.000 1.234 5 T HN 0.461 nan 8.240 nan 0.000 0.526 6 I N 2.065 122.645 120.570 0.018 0.000 2.371 6 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 6 I C 1.083 177.203 176.117 0.005 0.000 1.028 6 I CA -0.540 60.778 61.300 0.030 0.000 1.345 6 I CB 1.434 39.457 38.000 0.038 0.000 1.407 6 I HN 0.491 nan 8.210 nan 0.000 0.501 7 V N 5.212 125.128 119.914 0.005 0.000 2.500 7 V HA 0.055 4.175 4.120 -0.000 0.000 0.243 7 V C 0.654 176.691 176.094 -0.096 0.000 1.039 7 V CA 1.076 63.352 62.300 -0.039 0.000 1.053 7 V CB -0.300 31.503 31.823 -0.034 0.000 0.695 7 V HN 0.720 nan 8.190 nan 0.000 0.463 8 K N 0.515 120.857 120.400 -0.096 0.000 2.557 8 K HA 0.431 4.751 4.320 -0.000 0.000 0.261 8 K C -1.649 174.869 176.600 -0.136 0.000 0.932 8 K CA -0.555 55.565 56.287 -0.278 0.000 0.829 8 K CB 2.187 34.276 32.500 -0.684 0.000 1.358 8 K HN 0.451 nan 8.250 nan 0.000 0.430 9 E N 1.721 121.826 120.200 -0.158 0.000 2.356 9 E HA 0.791 5.141 4.350 -0.000 0.000 0.275 9 E C -0.622 175.911 176.600 -0.112 0.000 0.904 9 E CA -1.252 55.157 56.400 0.015 0.000 0.757 9 E CB 2.282 32.044 29.700 0.103 0.000 1.232 9 E HN 0.725 nan 8.360 nan 0.000 0.442 10 G N 0.914 109.527 108.800 -0.312 0.000 2.316 10 G HA2 0.226 4.186 3.960 -0.000 0.000 0.296 10 G HA3 0.226 4.186 3.960 -0.000 0.000 0.296 10 G C -2.013 172.631 174.900 -0.426 0.000 1.399 10 G CA -1.218 43.670 45.100 -0.353 0.000 0.833 10 G HN 0.419 nan 8.290 nan 0.000 0.565 11 W N 0.517 121.817 121.300 0.001 0.000 2.253 11 W HA 0.479 5.139 4.660 -0.000 0.000 0.322 11 W C 0.821 177.447 176.519 0.178 0.000 1.342 11 W CA 0.183 57.615 57.345 0.145 0.000 1.218 11 W CB 1.400 30.986 29.460 0.210 0.000 1.205 11 W HN 0.534 nan 8.180 nan 0.000 0.551 12 V N 0.757 120.924 119.914 0.421 0.000 3.102 12 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 12 V C -0.579 175.629 176.094 0.190 0.000 1.135 12 V CA -1.465 60.977 62.300 0.237 0.000 1.022 12 V CB 1.909 33.786 31.823 0.090 0.000 1.056 12 V HN 0.396 nan 8.190 nan 0.000 0.436 13 Q N 2.109 121.866 119.800 -0.072 0.000 2.243 13 Q HA 0.507 4.847 4.340 -0.000 0.000 0.252 13 Q C -0.829 175.222 176.000 0.084 0.000 0.909 13 Q CA -0.135 55.610 55.803 -0.097 0.000 0.922 13 Q CB 2.023 30.360 28.738 -0.667 0.000 1.215 13 Q HN 0.848 nan 8.270 nan 0.000 0.427 14 K N 2.426 122.928 120.400 0.171 0.000 2.427 14 K HA 0.359 4.679 4.320 -0.000 0.000 0.252 14 K C -0.671 175.883 176.600 -0.077 0.000 0.931 14 K CA -0.631 55.579 56.287 -0.128 0.000 0.793 14 K CB 1.562 33.903 32.500 -0.265 0.000 1.211 14 K HN 0.482 nan 8.250 nan 0.000 0.426 15 R N 1.426 121.696 120.500 -0.384 0.000 2.537 15 R HA 0.088 4.428 4.340 -0.000 0.000 0.280 15 R C 0.564 176.671 176.300 -0.323 0.000 1.058 15 R CA -0.037 55.758 56.100 -0.509 0.000 1.057 15 R CB 0.606 30.470 30.300 -0.727 0.000 0.973 15 R HN 0.775 nan 8.270 nan 0.000 0.438 16 G N 1.232 109.901 108.800 -0.218 0.000 2.614 16 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.239 16 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.239 16 G C 0.646 175.441 174.900 -0.175 0.000 1.240 16 G CA -0.448 44.576 45.100 -0.126 0.000 0.842 16 G HN 0.607 nan 8.290 nan 0.000 0.584 17 E N 0.734 120.839 120.200 -0.158 0.000 2.150 17 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 17 E C 1.502 177.845 176.600 -0.429 0.000 0.985 17 E CA 1.342 57.549 56.400 -0.322 0.000 0.814 17 E CB 0.014 29.485 29.700 -0.381 0.000 0.752 17 E HN 0.741 nan 8.360 nan 0.000 0.466 18 Y N -0.662 119.592 120.300 -0.076 0.000 2.539 18 Y HA 0.293 4.843 4.550 -0.000 0.000 0.284 18 Y C 1.172 177.028 175.900 -0.072 0.000 1.134 18 Y CA -0.034 58.028 58.100 -0.063 0.000 1.251 18 Y CB 0.887 39.322 38.460 -0.041 0.000 1.260 18 Y HN -0.184 nan 8.280 nan 0.000 0.528 19 I N 0.873 121.487 120.570 0.074 0.000 2.389 19 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 19 I C 0.502 176.572 176.117 -0.079 0.000 0.999 19 I CA -0.481 60.818 61.300 -0.001 0.000 1.129 19 I CB 1.991 39.999 38.000 0.014 0.000 1.288 19 I HN -0.008 nan 8.210 nan 0.000 0.444 20 K N 2.858 123.181 120.400 -0.128 0.000 2.504 20 K HA 0.030 4.349 4.320 -0.000 0.000 0.195 20 K C 0.215 176.620 176.600 -0.324 0.000 1.036 20 K CA 0.177 56.323 56.287 -0.234 0.000 0.984 20 K CB -0.215 32.150 32.500 -0.226 0.000 0.788 20 K HN 0.505 nan 8.250 nan 0.000 0.488 21 N N 0.907 119.487 118.700 -0.200 0.000 2.353 21 N HA -0.088 4.652 4.740 -0.000 0.000 0.248 21 N C -0.569 174.853 175.510 -0.147 0.000 1.240 21 N CA 0.352 53.315 53.050 -0.146 0.000 0.862 21 N CB 0.219 38.697 38.487 -0.015 0.000 1.086 21 N HN 0.056 nan 8.380 nan 0.000 0.453 22 W N 1.650 122.948 121.300 -0.002 0.000 2.210 22 W HA 0.223 4.882 4.660 -0.000 0.000 0.330 22 W C 0.490 177.015 176.519 0.009 0.000 1.334 22 W CA -0.339 57.006 57.345 0.001 0.000 1.227 22 W CB 0.457 29.954 29.460 0.062 0.000 1.178 22 W HN 0.192 nan 8.180 nan 0.000 0.560 23 R N 3.664 124.321 120.500 0.261 0.000 2.686 23 R HA 0.422 4.762 4.340 -0.000 0.000 0.283 23 R C -2.653 173.774 176.300 0.211 0.000 0.978 23 R CA -2.270 53.944 56.100 0.190 0.000 0.897 23 R CB 0.926 31.313 30.300 0.144 0.000 1.192 23 R HN 0.118 nan 8.270 nan 0.000 0.457 24 P HA 0.241 nan 4.420 nan 0.000 0.276 24 P C -0.993 176.603 177.300 0.493 0.000 1.235 24 P CA -0.387 62.892 63.100 0.297 0.000 0.772 24 P CB 1.117 32.900 31.700 0.137 0.000 0.871 25 R N 2.399 123.265 120.500 0.609 0.000 2.698 25 R HA 0.434 4.774 4.340 -0.000 0.000 0.275 25 R C -1.662 174.826 176.300 0.313 0.000 1.001 25 R CA -0.788 55.595 56.100 0.471 0.000 0.896 25 R CB 1.500 32.057 30.300 0.429 0.000 1.218 25 R HN 0.370 nan 8.270 nan 0.000 0.462 26 Y N 3.582 123.728 120.300 -0.258 0.000 2.385 26 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 26 Y C -1.450 174.309 175.900 -0.235 0.000 0.965 26 Y CA -0.280 57.518 58.100 -0.504 0.000 1.180 26 Y CB 0.575 38.452 38.460 -0.970 0.000 1.139 26 Y HN 0.463 nan 8.280 nan 0.000 0.502 27 F N 5.327 125.030 119.950 -0.413 0.000 2.492 27 F HA 0.604 5.131 4.527 -0.000 0.000 0.327 27 F C -1.235 174.527 175.800 -0.063 0.000 1.079 27 F CA -0.837 56.975 58.000 -0.312 0.000 0.967 27 F CB 1.456 40.036 39.000 -0.700 0.000 1.169 27 F HN 0.216 nan 8.300 nan 0.000 0.472 28 L N 3.874 125.211 121.223 0.189 0.000 2.385 28 L HA 0.511 4.851 4.340 -0.000 0.000 0.273 28 L C -1.118 176.019 176.870 0.446 0.000 0.990 28 L CA -0.655 54.373 54.840 0.313 0.000 0.821 28 L CB 1.614 43.804 42.059 0.219 0.000 1.279 28 L HN 0.384 nan 8.230 nan 0.000 0.412 29 L N 3.784 125.321 121.223 0.523 0.000 2.272 29 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 29 L C -0.384 176.601 176.870 0.192 0.000 1.032 29 L CA -0.051 55.045 54.840 0.427 0.000 0.810 29 L CB 0.535 42.810 42.059 0.360 0.000 1.205 29 L HN 0.499 nan 8.230 nan 0.000 0.422 30 K N 2.179 122.659 120.400 0.133 0.000 2.095 30 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 30 K C 1.022 177.643 176.600 0.035 0.000 0.977 30 K CA 0.156 56.484 56.287 0.070 0.000 0.900 30 K CB 1.368 33.903 32.500 0.058 0.000 1.060 30 K HN 0.745 nan 8.250 nan 0.000 0.449 31 T N -2.254 112.311 114.554 0.019 0.000 2.929 31 T HA -0.155 4.195 4.350 -0.000 0.000 0.271 31 T C 1.069 175.771 174.700 0.004 0.000 1.085 31 T CA 1.446 63.549 62.100 0.005 0.000 1.125 31 T CB -0.313 68.555 68.868 0.000 0.000 0.874 31 T HN 0.699 nan 8.240 nan 0.000 0.494 32 D N 0.799 121.205 120.400 0.010 0.000 2.328 32 D HA 0.249 4.889 4.640 -0.000 0.000 0.226 32 D C 1.604 177.908 176.300 0.007 0.000 1.066 32 D CA 0.456 54.461 54.000 0.009 0.000 0.861 32 D CB -0.663 40.144 40.800 0.011 0.000 0.912 32 D HN 0.573 nan 8.370 nan 0.000 0.521 33 G N -0.436 108.367 108.800 0.005 0.000 2.194 33 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 33 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 33 G C 0.294 175.194 174.900 0.000 0.000 0.987 33 G CA 0.121 45.219 45.100 -0.003 0.000 0.635 33 G HN 0.394 nan 8.290 nan 0.000 0.520 34 S N 0.627 116.336 115.700 0.014 0.000 2.533 34 S HA 0.540 5.010 4.470 -0.000 0.000 0.282 34 S C -0.599 174.039 174.600 0.063 0.000 1.304 34 S CA 0.044 58.248 58.200 0.007 0.000 1.063 34 S CB 0.995 64.200 63.200 0.009 0.000 0.881 34 S HN 0.555 nan 8.310 nan 0.000 0.493 35 F N 5.001 124.774 119.950 -0.295 0.000 2.403 35 F HA 0.552 5.079 4.527 0.000 0.000 0.355 35 F C -0.613 175.028 175.800 -0.265 0.000 1.119 35 F CA -1.900 55.912 58.000 -0.314 0.000 1.007 35 F CB 0.364 38.987 39.000 -0.629 0.000 1.194 35 F HN 0.461 nan 8.300 nan 0.000 0.443 36 I N 3.276 123.712 120.570 -0.224 0.000 2.465 36 I HA 0.873 5.043 4.170 -0.000 0.000 0.291 36 I C -0.024 175.538 176.117 -0.926 0.000 1.014 36 I CA -0.865 60.176 61.300 -0.431 0.000 1.093 36 I CB 1.808 39.677 38.000 -0.218 0.000 1.267 36 I HN 0.626 nan 8.210 nan 0.000 0.431 37 G N 4.738 112.703 108.800 -1.391 0.000 2.495 37 G HA2 0.726 4.686 3.960 -0.000 0.000 0.318 37 G HA3 0.726 4.686 3.960 -0.000 0.000 0.318 37 G C -1.718 172.515 174.900 -1.111 0.000 1.257 37 G CA -0.551 43.434 45.100 -1.858 0.000 0.962 37 G HN 0.555 nan 8.290 nan 0.000 0.483 38 Y N -0.575 119.458 120.300 -0.445 0.000 2.605 38 Y HA 0.336 4.886 4.550 -0.000 0.000 0.343 38 Y C 1.462 177.311 175.900 -0.086 0.000 1.036 38 Y CA -1.161 56.825 58.100 -0.190 0.000 1.065 38 Y CB 2.518 40.887 38.460 -0.153 0.000 1.288 38 Y HN 0.600 nan 8.280 nan 0.000 0.481 39 K N 0.002 120.501 120.400 0.165 0.000 2.439 39 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 39 K C -0.422 176.344 176.600 0.277 0.000 1.041 39 K CA 1.170 57.577 56.287 0.201 0.000 0.970 39 K CB 0.237 32.836 32.500 0.165 0.000 0.773 39 K HN 0.779 nan 8.250 nan 0.000 0.479 40 E N 0.375 120.656 120.200 0.137 0.000 2.445 40 E HA 0.192 4.542 4.350 -0.000 0.000 0.279 40 E C -1.569 174.842 176.600 -0.315 0.000 1.018 40 E CA -1.259 55.171 56.400 0.051 0.000 0.816 40 E CB 0.891 30.663 29.700 0.119 0.000 1.356 40 E HN -0.014 nan 8.360 nan 0.000 0.462 41 K N 1.976 121.999 120.400 -0.628 0.000 2.453 41 K HA 0.102 4.422 4.320 -0.000 0.000 0.280 41 K C -1.923 174.338 176.600 -0.564 0.000 1.045 41 K CA -1.001 54.638 56.287 -1.080 0.000 1.059 41 K CB 0.190 32.024 32.500 -1.109 0.000 0.901 41 K HN 0.305 nan 8.250 nan 0.000 0.475 42 P HA 0.010 nan 4.420 nan 0.000 0.276 42 P C -0.901 176.195 177.300 -0.341 0.000 1.230 42 P CA -0.264 62.508 63.100 -0.546 0.000 0.776 42 P CB 1.291 32.356 31.700 -1.058 0.000 0.888 43 Q N 1.716 121.384 119.800 -0.220 0.000 2.421 43 Q HA 0.017 4.357 4.340 -0.000 0.000 0.255 43 Q C 1.243 177.163 176.000 -0.133 0.000 1.013 43 Q CA -0.034 55.686 55.803 -0.139 0.000 0.895 43 Q CB 0.145 28.837 28.738 -0.076 0.000 1.271 43 Q HN 0.503 nan 8.270 nan 0.000 0.460 44 D N 0.753 121.097 120.400 -0.094 0.000 2.104 44 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 44 D C 1.932 178.208 176.300 -0.039 0.000 0.994 44 D CA 1.769 55.724 54.000 -0.075 0.000 0.830 44 D CB -0.433 40.337 40.800 -0.051 0.000 0.959 44 D HN 0.612 nan 8.370 nan 0.000 0.452 45 V N 1.142 121.052 119.914 -0.006 0.000 2.867 45 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 45 V C 1.545 177.719 176.094 0.132 0.000 1.099 45 V CA 2.047 64.378 62.300 0.052 0.000 1.122 45 V CB -0.281 31.572 31.823 0.050 0.000 0.708 45 V HN -0.071 nan 8.190 nan 0.000 0.490 46 D N -0.731 119.721 120.400 0.086 0.000 2.360 46 D HA 0.124 4.763 4.640 -0.000 0.000 0.210 46 D C 2.023 178.412 176.300 0.149 0.000 1.047 46 D CA 0.129 54.245 54.000 0.193 0.000 0.854 46 D CB 0.622 41.473 40.800 0.086 0.000 0.936 46 D HN 0.583 nan 8.370 nan 0.000 0.514 47 L N 1.087 122.300 121.223 -0.018 0.000 2.081 47 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 47 L C -0.604 176.277 176.870 0.018 0.000 1.080 47 L CA 1.316 56.143 54.840 -0.021 0.000 0.754 47 L CB -1.383 40.633 42.059 -0.072 0.000 0.893 47 L HN 0.043 nan 8.230 nan 0.000 0.433 48 P HA -0.103 nan 4.420 nan 0.000 0.242 48 P C -0.450 176.420 177.300 -0.715 0.000 1.197 48 P CA 0.993 63.764 63.100 -0.548 0.000 0.765 48 P CB -0.034 31.171 31.700 -0.825 0.000 0.936 49 Y N 0.372 120.747 120.300 0.124 0.000 2.480 49 Y HA 0.329 4.879 4.550 0.000 0.000 0.356 49 Y C -2.093 173.837 175.900 0.051 0.000 0.922 49 Y CA -3.291 54.855 58.100 0.077 0.000 1.146 49 Y CB -0.189 38.312 38.460 0.068 0.000 1.185 49 Y HN 0.008 nan 8.280 nan 0.000 0.624 50 P HA 0.136 nan 4.420 nan 0.000 0.274 50 P C 0.814 177.948 177.300 -0.277 0.000 1.231 50 P CA -0.205 62.578 63.100 -0.528 0.000 0.790 50 P CB 1.907 33.145 31.700 -0.769 0.000 0.951 51 L N 0.866 121.898 121.223 -0.319 0.000 2.156 51 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 51 L C 0.598 177.399 176.870 -0.116 0.000 1.095 51 L CA 1.380 56.134 54.840 -0.144 0.000 0.770 51 L CB -0.443 41.561 42.059 -0.092 0.000 0.914 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.494 118.070 118.700 -0.227 0.000 2.225 52 N HA 0.359 5.099 4.740 -0.000 0.000 0.298 52 N C -0.944 174.493 175.510 -0.122 0.000 1.076 52 N CA -0.563 52.459 53.050 -0.046 0.000 0.792 52 N CB 1.327 39.903 38.487 0.148 0.000 1.498 52 N HN -0.147 nan 8.380 nan 0.000 0.474 53 N N 1.853 120.584 118.700 0.052 0.000 2.699 53 N HA 0.278 5.018 4.740 -0.000 0.000 0.271 53 N C -2.068 173.517 175.510 0.126 0.000 1.216 53 N CA -0.567 52.469 53.050 -0.024 0.000 0.844 53 N CB 0.344 38.794 38.487 -0.061 0.000 1.462 53 N HN 0.496 nan 8.380 nan 0.000 0.555 54 F N 0.066 120.067 119.950 0.085 0.000 2.629 54 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 54 F C 0.103 175.960 175.800 0.095 0.000 1.081 54 F CA -1.141 56.895 58.000 0.060 0.000 0.954 54 F CB 1.199 40.233 39.000 0.056 0.000 1.337 54 F HN 0.119 nan 8.300 nan 0.000 0.474 55 S N 0.283 116.099 115.700 0.194 0.000 2.554 55 S HA 0.455 4.925 4.470 -0.000 0.000 0.278 55 S C 0.496 175.199 174.600 0.171 0.000 1.242 55 S CA -0.208 58.048 58.200 0.093 0.000 1.051 55 S CB 1.335 64.558 63.200 0.039 0.000 0.986 55 S HN 1.234 nan 8.310 nan 0.000 0.502 56 V N 2.832 122.787 119.914 0.067 0.000 3.633 56 V HA 0.541 4.661 4.120 -0.000 0.000 0.283 56 V C 0.831 176.936 176.094 0.019 0.000 1.305 56 V CA 0.109 62.440 62.300 0.051 0.000 1.153 56 V CB -1.151 30.634 31.823 -0.062 0.000 0.950 56 V HN 0.872 nan 8.190 nan 0.000 0.432 57 A N 1.207 124.036 122.820 0.016 0.000 2.546 57 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 57 A C 1.156 178.743 177.584 0.006 0.000 1.063 57 A CA 0.631 52.671 52.037 0.005 0.000 0.757 57 A CB -0.335 18.667 19.000 0.003 0.000 0.991 57 A HN 0.704 nan 8.150 nan 0.000 0.503 58 K N -0.388 120.014 120.400 0.002 0.000 3.209 58 K HA -0.214 4.106 4.320 -0.000 0.000 0.289 58 K C 0.457 177.060 176.600 0.005 0.000 1.191 58 K CA 0.842 57.130 56.287 0.002 0.000 0.851 58 K CB -2.958 29.544 32.500 0.003 0.000 1.242 58 K HN 1.192 nan 8.250 nan 0.000 0.480 59 C N -0.025 119.280 119.300 0.009 0.000 2.656 59 C HA 0.409 4.869 4.460 -0.000 0.000 0.391 59 C C 0.648 175.644 174.990 0.010 0.000 1.300 59 C CA -0.588 58.440 59.018 0.016 0.000 2.302 59 C CB 0.602 28.361 27.740 0.032 0.000 2.655 59 C HN 0.349 nan 8.230 nan 0.000 0.656 60 Q N 1.018 120.827 119.800 0.016 0.000 2.301 60 Q HA 0.778 5.117 4.340 -0.000 0.000 0.267 60 Q C -1.100 174.921 176.000 0.034 0.000 1.035 60 Q CA -0.511 55.303 55.803 0.018 0.000 0.856 60 Q CB 2.048 30.795 28.738 0.014 0.000 1.337 60 Q HN 0.751 nan 8.270 nan 0.000 0.450 61 L N 1.948 123.193 121.223 0.037 0.000 2.385 61 L HA 0.606 4.946 4.340 -0.000 0.000 0.273 61 L C -0.945 175.966 176.870 0.067 0.000 0.990 61 L CA -0.631 54.247 54.840 0.063 0.000 0.821 61 L CB 1.656 43.739 42.059 0.040 0.000 1.279 61 L HN 0.448 nan 8.230 nan 0.000 0.412 62 M N 2.756 122.417 119.600 0.100 0.000 2.395 62 M HA 0.472 4.952 4.480 -0.000 0.000 0.307 62 M C -1.043 175.339 176.300 0.137 0.000 1.091 62 M CA -0.662 54.694 55.300 0.093 0.000 0.919 62 M CB 2.473 35.117 32.600 0.073 0.000 1.662 62 M HN 0.448 nan 8.290 nan 0.000 0.440 63 K N 1.007 121.476 120.400 0.115 0.000 2.244 63 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 63 K C -0.482 176.182 176.600 0.108 0.000 0.951 63 K CA -0.468 55.903 56.287 0.139 0.000 0.826 63 K CB 2.455 35.021 32.500 0.111 0.000 1.108 63 K HN 0.607 nan 8.250 nan 0.000 0.433 64 T N 0.632 115.258 114.554 0.120 0.000 2.841 64 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 64 T C -0.504 174.245 174.700 0.080 0.000 1.166 64 T CA -0.508 61.644 62.100 0.087 0.000 1.007 64 T CB 1.274 70.192 68.868 0.083 0.000 1.253 64 T HN 0.514 nan 8.240 nan 0.000 0.511 65 E N 0.984 121.216 120.200 0.053 0.000 2.601 65 E HA 0.262 4.612 4.350 -0.000 0.000 0.219 65 E C -0.083 176.528 176.600 0.018 0.000 0.964 65 E CA -0.014 56.405 56.400 0.032 0.000 1.050 65 E CB 0.733 30.447 29.700 0.024 0.000 1.068 65 E HN 0.259 nan 8.360 nan 0.000 0.496 66 R N 1.119 121.640 120.500 0.034 0.000 2.574 66 R HA 0.299 4.639 4.340 -0.000 0.000 0.288 66 R C -1.871 174.465 176.300 0.060 0.000 1.004 66 R CA -1.505 54.615 56.100 0.034 0.000 0.895 66 R CB 1.529 31.844 30.300 0.025 0.000 1.191 66 R HN -0.148 nan 8.270 nan 0.000 0.444 67 P HA -0.007 nan 4.420 nan 0.000 0.225 67 P C -0.237 177.076 177.300 0.020 0.000 1.156 67 P CA 0.795 63.933 63.100 0.065 0.000 0.787 67 P CB 0.692 32.454 31.700 0.103 0.000 0.802 68 K N 0.787 121.184 120.400 -0.006 0.000 2.244 68 K HA 0.429 4.749 4.320 -0.000 0.000 0.260 68 K C -2.670 173.821 176.600 -0.182 0.000 0.951 68 K CA -2.624 53.526 56.287 -0.230 0.000 0.826 68 K CB 1.388 33.490 32.500 -0.663 0.000 1.108 68 K HN -0.084 nan 8.250 nan 0.000 0.433 69 P HA 0.001 nan 4.420 nan 0.000 0.267 69 P C -0.381 176.893 177.300 -0.042 0.000 1.200 69 P CA 0.266 63.322 63.100 -0.075 0.000 0.772 69 P CB 0.341 32.004 31.700 -0.061 0.000 0.855 70 N N -1.738 116.995 118.700 0.054 0.000 2.776 70 N HA -0.122 4.618 4.740 -0.000 0.000 0.249 70 N C -0.668 174.984 175.510 0.236 0.000 1.111 70 N CA 1.007 54.144 53.050 0.145 0.000 0.711 70 N CB -2.209 36.370 38.487 0.154 0.000 1.065 70 N HN 0.377 nan 8.380 nan 0.000 0.556 71 T N 1.272 115.943 114.554 0.195 0.000 2.889 71 T HA 0.564 4.914 4.350 -0.000 0.000 0.291 71 T C 0.287 175.197 174.700 0.351 0.000 0.995 71 T CA -0.362 61.888 62.100 0.250 0.000 1.092 71 T CB 0.518 69.509 68.868 0.204 0.000 0.954 71 T HN 0.269 nan 8.240 nan 0.000 0.506 72 F N 1.011 121.087 119.950 0.211 0.000 2.551 72 F HA 0.823 5.350 4.527 -0.000 0.000 0.316 72 F C -1.136 174.799 175.800 0.224 0.000 1.089 72 F CA -1.524 56.577 58.000 0.168 0.000 0.915 72 F CB 0.948 40.013 39.000 0.108 0.000 1.186 72 F HN 0.298 nan 8.300 nan 0.000 0.456 73 I N 4.419 125.156 120.570 0.279 0.000 2.406 73 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 73 I C -0.696 175.537 176.117 0.194 0.000 0.999 73 I CA -0.752 60.650 61.300 0.171 0.000 1.124 73 I CB 2.020 40.075 38.000 0.091 0.000 1.289 73 I HN 0.588 nan 8.210 nan 0.000 0.441 74 I N 6.099 126.787 120.570 0.197 0.000 2.312 74 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 74 I C 0.330 176.481 176.117 0.057 0.000 1.008 74 I CA -0.553 60.840 61.300 0.154 0.000 1.226 74 I CB 1.034 39.172 38.000 0.231 0.000 1.371 74 I HN 0.541 nan 8.210 nan 0.000 0.468 75 R N 6.435 126.955 120.500 0.034 0.000 2.220 75 R HA 0.410 4.750 4.340 -0.000 0.000 0.340 75 R C -1.164 175.130 176.300 -0.009 0.000 1.076 75 R CA -0.336 55.761 56.100 -0.005 0.000 0.920 75 R CB 0.430 30.730 30.300 -0.000 0.000 1.062 75 R HN 0.690 nan 8.270 nan 0.000 0.469 76 C N 5.316 124.586 119.300 -0.049 0.000 2.350 76 C HA 0.478 4.938 4.460 -0.000 0.000 0.348 76 C C -0.315 174.636 174.990 -0.065 0.000 1.260 76 C CA -0.923 58.066 59.018 -0.049 0.000 1.966 76 C CB 0.635 28.290 27.740 -0.142 0.000 2.380 76 C HN 0.718 nan 8.230 nan 0.000 0.535 77 L N 3.057 124.249 121.223 -0.051 0.000 2.341 77 L HA 0.703 5.043 4.340 -0.000 0.000 0.278 77 L C -0.123 176.662 176.870 -0.142 0.000 1.005 77 L CA 0.361 55.160 54.840 -0.070 0.000 0.818 77 L CB 1.371 43.410 42.059 -0.033 0.000 1.259 77 L HN 0.878 nan 8.230 nan 0.000 0.418 78 Q N 4.685 124.356 119.800 -0.216 0.000 2.295 78 Q HA 0.564 4.904 4.340 -0.000 0.000 0.259 78 Q C -0.481 175.297 176.000 -0.369 0.000 0.966 78 Q CA -0.333 55.154 55.803 -0.526 0.000 0.763 78 Q CB 0.624 28.880 28.738 -0.804 0.000 1.283 78 Q HN 0.751 nan 8.270 nan 0.000 0.445 79 W N -0.106 121.209 121.300 0.024 0.000 2.360 79 W HA -0.374 4.286 4.660 -0.000 0.000 0.290 79 W C 1.587 178.113 176.519 0.013 0.000 1.807 79 W CA 3.248 60.603 57.345 0.017 0.000 1.925 79 W CB -2.006 27.463 29.460 0.015 0.000 0.933 79 W HN 1.301 nan 8.180 nan 0.000 0.455 80 T N -1.951 112.760 114.554 0.261 0.000 3.054 80 T HA 0.292 4.642 4.350 -0.000 0.000 0.255 80 T C 0.389 175.144 174.700 0.092 0.000 1.035 80 T CA 0.883 63.062 62.100 0.132 0.000 0.941 80 T CB 0.057 68.990 68.868 0.108 0.000 1.026 80 T HN 0.195 nan 8.240 nan 0.000 0.533 81 T N 2.735 117.353 114.554 0.106 0.000 2.780 81 T HA 0.511 4.861 4.350 -0.000 0.000 0.294 81 T C -0.217 174.478 174.700 -0.009 0.000 0.949 81 T CA -0.382 61.754 62.100 0.059 0.000 1.074 81 T CB 1.453 70.379 68.868 0.096 0.000 0.910 81 T HN 0.090 nan 8.240 nan 0.000 0.501 82 V N 5.778 125.682 119.914 -0.016 0.000 2.383 82 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 82 V C 0.052 176.106 176.094 -0.066 0.000 1.036 82 V CA -0.533 61.743 62.300 -0.040 0.000 0.889 82 V CB 0.675 32.483 31.823 -0.026 0.000 0.985 82 V HN 0.769 nan 8.190 nan 0.000 0.459 83 I N 4.501 125.011 120.570 -0.101 0.000 2.466 83 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 83 I C -0.088 175.936 176.117 -0.154 0.000 1.026 83 I CA -0.532 60.683 61.300 -0.141 0.000 1.078 83 I CB 2.208 40.094 38.000 -0.190 0.000 1.249 83 I HN 0.561 nan 8.210 nan 0.000 0.429 84 E N 6.477 126.591 120.200 -0.143 0.000 2.174 84 E HA 0.458 4.808 4.350 -0.000 0.000 0.282 84 E C -0.800 175.687 176.600 -0.190 0.000 0.992 84 E CA -0.679 55.643 56.400 -0.130 0.000 0.803 84 E CB 1.635 31.279 29.700 -0.094 0.000 1.090 84 E HN 0.402 nan 8.360 nan 0.000 0.396 85 R N 1.650 122.044 120.500 -0.176 0.000 2.562 85 R HA 0.423 4.763 4.340 -0.000 0.000 0.298 85 R C -0.806 175.370 176.300 -0.207 0.000 0.961 85 R CA -0.595 55.351 56.100 -0.257 0.000 0.881 85 R CB 2.060 32.188 30.300 -0.288 0.000 1.159 85 R HN 0.345 nan 8.270 nan 0.000 0.450 86 T N 3.431 117.703 114.554 -0.469 0.000 2.809 86 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 86 T C -0.929 173.435 174.700 -0.560 0.000 0.992 86 T CA -0.408 61.485 62.100 -0.345 0.000 0.957 86 T CB 0.508 69.203 68.868 -0.288 0.000 0.942 86 T HN 0.254 nan 8.240 nan 0.000 0.439 87 F N 1.899 121.704 119.950 -0.242 0.000 2.577 87 F HA 0.672 5.199 4.527 -0.000 0.000 0.318 87 F C 0.361 176.019 175.800 -0.236 0.000 1.065 87 F CA -1.000 56.755 58.000 -0.407 0.000 0.929 87 F CB 1.892 40.061 39.000 -1.386 0.000 1.237 87 F HN 0.742 nan 8.300 nan 0.000 0.468 88 H N -0.723 118.285 119.070 -0.103 0.000 3.016 88 H HA 0.829 5.385 4.556 -0.000 0.000 0.362 88 H C -1.632 173.701 175.328 0.009 0.000 1.233 88 H CA -1.139 54.840 56.048 -0.115 0.000 1.124 88 H CB 1.356 30.897 29.762 -0.368 0.000 1.850 88 H HN 0.517 nan 8.280 nan 0.000 0.549 89 V N -0.299 119.760 119.914 0.241 0.000 3.139 89 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 89 V C -0.028 176.209 176.094 0.239 0.000 1.260 89 V CA -0.288 62.140 62.300 0.213 0.000 1.064 89 V CB 1.733 33.761 31.823 0.342 0.000 1.160 89 V HN 1.043 nan 8.190 nan 0.000 0.470 90 D N -0.366 120.137 120.400 0.173 0.000 2.398 90 D HA 0.206 4.846 4.640 -0.000 0.000 0.210 90 D C 0.616 176.975 176.300 0.099 0.000 1.094 90 D CA 0.798 54.874 54.000 0.127 0.000 0.839 90 D CB 0.095 40.948 40.800 0.089 0.000 0.963 90 D HN 1.016 nan 8.370 nan 0.000 0.506 91 T N -4.016 110.605 114.554 0.111 0.000 2.900 91 T HA 0.423 4.772 4.350 -0.000 0.000 0.303 91 T C -2.428 172.327 174.700 0.092 0.000 1.142 91 T CA -1.560 60.590 62.100 0.083 0.000 1.007 91 T CB 2.804 71.710 68.868 0.063 0.000 1.156 91 T HN -0.371 nan 8.240 nan 0.000 0.490 92 P HA -0.021 nan 4.420 nan 0.000 0.218 92 P C 0.941 178.269 177.300 0.046 0.000 1.149 92 P CA 1.097 64.234 63.100 0.062 0.000 0.817 92 P CB 0.244 31.970 31.700 0.043 0.000 0.785 93 E N 0.205 120.425 120.200 0.033 0.000 2.077 93 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 93 E C 2.118 178.720 176.600 0.003 0.000 0.989 93 E CA 1.148 57.553 56.400 0.009 0.000 0.800 93 E CB -0.708 28.994 29.700 0.003 0.000 0.746 93 E HN 0.241 nan 8.360 nan 0.000 0.452 94 E N 0.793 121.018 120.200 0.040 0.000 2.077 94 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 94 E C 2.021 178.683 176.600 0.104 0.000 0.989 94 E CA 1.296 57.731 56.400 0.059 0.000 0.800 94 E CB -0.025 29.758 29.700 0.139 0.000 0.746 94 E HN 0.151 nan 8.360 nan 0.000 0.452 95 R N 0.154 120.736 120.500 0.136 0.000 2.081 95 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 95 R C 2.067 178.328 176.300 -0.065 0.000 1.131 95 R CA 1.786 57.947 56.100 0.102 0.000 0.960 95 R CB -0.225 30.171 30.300 0.161 0.000 0.856 95 R HN 0.068 nan 8.270 nan 0.000 0.436 96 E N 0.687 120.863 120.200 -0.041 0.000 2.150 96 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 96 E C 1.586 178.117 176.600 -0.117 0.000 0.985 96 E CA 1.512 57.867 56.400 -0.074 0.000 0.814 96 E CB 0.080 29.754 29.700 -0.044 0.000 0.752 96 E HN 0.431 nan 8.360 nan 0.000 0.466 97 E N -0.838 119.278 120.200 -0.140 0.000 2.058 97 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 97 E C 1.955 178.388 176.600 -0.279 0.000 0.997 97 E CA 1.333 57.596 56.400 -0.228 0.000 0.801 97 E CB -0.349 29.167 29.700 -0.305 0.000 0.746 97 E HN 0.432 nan 8.360 nan 0.000 0.450 98 W N 0.891 122.013 121.300 -0.297 0.000 2.354 98 W HA -0.190 4.470 4.660 -0.000 0.000 0.315 98 W C 2.991 179.210 176.519 -0.501 0.000 1.206 98 W CA 1.761 58.838 57.345 -0.446 0.000 1.290 98 W CB -0.533 28.490 29.460 -0.729 0.000 1.152 98 W HN 0.167 nan 8.180 nan 0.000 0.489 99 T N -2.178 112.209 114.554 -0.279 0.000 2.867 99 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 99 T C 1.348 175.963 174.700 -0.141 0.000 1.057 99 T CA 1.515 63.474 62.100 -0.235 0.000 1.136 99 T CB -0.478 68.270 68.868 -0.199 0.000 0.874 99 T HN 0.212 nan 8.240 nan 0.000 0.466 100 E N 1.576 121.700 120.200 -0.127 0.000 2.031 100 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 100 E C 2.698 179.235 176.600 -0.106 0.000 0.994 100 E CA 1.084 57.423 56.400 -0.102 0.000 0.800 100 E CB -0.407 29.234 29.700 -0.099 0.000 0.752 100 E HN 0.652 nan 8.360 nan 0.000 0.447 101 A N 1.150 123.894 122.820 -0.128 0.000 1.883 101 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 101 A C 2.199 179.721 177.584 -0.104 0.000 1.186 101 A CA 1.287 53.252 52.037 -0.120 0.000 0.624 101 A CB -0.696 18.209 19.000 -0.158 0.000 0.822 101 A HN 0.155 nan 8.150 nan 0.000 0.444 102 I N -0.976 119.519 120.570 -0.125 0.000 2.179 102 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 102 I C 2.785 178.837 176.117 -0.109 0.000 1.088 102 I CA 1.881 63.084 61.300 -0.161 0.000 1.357 102 I CB -0.303 37.555 38.000 -0.236 0.000 1.051 102 I HN 0.395 nan 8.210 nan 0.000 0.409 103 Q N 1.118 120.864 119.800 -0.090 0.000 2.124 103 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 103 Q C 2.105 178.073 176.000 -0.053 0.000 0.977 103 Q CA 2.076 57.842 55.803 -0.062 0.000 0.850 103 Q CB -0.260 28.446 28.738 -0.052 0.000 0.901 103 Q HN 0.505 nan 8.270 nan 0.000 0.429 104 A N -0.829 121.955 122.820 -0.059 0.000 1.930 104 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 104 A C 2.230 179.788 177.584 -0.043 0.000 1.175 104 A CA 1.418 53.426 52.037 -0.049 0.000 0.627 104 A CB -0.644 18.323 19.000 -0.055 0.000 0.815 104 A HN 0.262 nan 8.150 nan 0.000 0.443 105 V N -0.133 119.750 119.914 -0.050 0.000 2.307 105 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 105 V C 3.069 179.143 176.094 -0.034 0.000 1.045 105 V CA 1.872 64.147 62.300 -0.041 0.000 1.024 105 V CB -1.176 30.618 31.823 -0.048 0.000 0.651 105 V HN 0.600 nan 8.190 nan 0.000 0.449 106 A N -0.128 122.668 122.820 -0.039 0.000 1.940 106 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 106 A C 1.970 179.542 177.584 -0.020 0.000 1.176 106 A CA 2.160 54.181 52.037 -0.027 0.000 0.631 106 A CB -0.617 18.367 19.000 -0.028 0.000 0.814 106 A HN 0.551 nan 8.150 nan 0.000 0.446 107 D N -0.976 119.410 120.400 -0.023 0.000 2.144 107 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 107 D C 2.088 178.379 176.300 -0.015 0.000 0.978 107 D CA 1.216 55.205 54.000 -0.018 0.000 0.833 107 D CB -0.326 40.462 40.800 -0.020 0.000 0.961 107 D HN 0.551 nan 8.370 nan 0.000 0.470 108 R N 0.528 121.018 120.500 -0.017 0.000 2.092 108 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 108 R C 2.315 178.609 176.300 -0.009 0.000 1.119 108 R CA 0.671 56.764 56.100 -0.013 0.000 0.970 108 R CB -0.260 30.030 30.300 -0.015 0.000 0.864 108 R HN 0.173 nan 8.270 nan 0.000 0.440 109 L N 0.605 121.823 121.223 -0.009 0.000 2.046 109 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 109 L C 2.716 179.586 176.870 -0.001 0.000 1.077 109 L CA 1.222 56.059 54.840 -0.003 0.000 0.747 109 L CB -0.468 41.590 42.059 -0.003 0.000 0.896 109 L HN 0.251 nan 8.230 nan 0.000 0.432 110 Q N 0.667 120.465 119.800 -0.003 0.000 2.084 110 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 110 Q C 2.473 178.473 176.000 0.000 0.000 0.978 110 Q CA 2.635 58.438 55.803 -0.000 0.000 0.844 110 Q CB -0.237 28.500 28.738 -0.002 0.000 0.898 110 Q HN 0.363 nan 8.270 nan 0.000 0.426 111 R N 0.477 120.975 120.500 -0.002 0.000 2.081 111 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 111 R C 2.173 178.474 176.300 0.000 0.000 1.131 111 R CA 1.935 58.033 56.100 -0.002 0.000 0.960 111 R CB -1.367 28.930 30.300 -0.005 0.000 0.856 111 R HN 0.659 nan 8.270 nan 0.000 0.436 112 Q N -0.495 119.305 119.800 0.000 0.000 2.096 112 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 112 Q C 2.278 178.281 176.000 0.005 0.000 0.982 112 Q CA 1.642 57.447 55.803 0.002 0.000 0.850 112 Q CB -0.077 28.663 28.738 0.002 0.000 0.901 112 Q HN 0.674 nan 8.270 nan 0.000 0.422 113 E N 1.285 121.489 120.200 0.007 0.000 2.077 113 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 113 E C 1.438 178.043 176.600 0.008 0.000 0.989 113 E CA 1.498 57.904 56.400 0.010 0.000 0.800 113 E CB 0.055 29.762 29.700 0.011 0.000 0.746 113 E HN 0.360 nan 8.360 nan 0.000 0.452 114 E N 0.086 120.290 120.200 0.006 0.000 2.106 114 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 114 E C 2.059 178.662 176.600 0.005 0.000 0.984 114 E CA 1.218 57.621 56.400 0.005 0.000 0.806 114 E CB -0.101 29.601 29.700 0.004 0.000 0.750 114 E HN 0.412 nan 8.360 nan 0.000 0.458 115 E N 0.333 120.535 120.200 0.004 0.000 2.150 115 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 115 E C 2.061 178.664 176.600 0.005 0.000 0.985 115 E CA 0.473 56.875 56.400 0.004 0.000 0.814 115 E CB 0.147 29.848 29.700 0.003 0.000 0.752 115 E HN 0.070 nan 8.360 nan 0.000 0.466 116 R N -0.050 120.454 120.500 0.007 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 116 R C 2.246 178.551 176.300 0.008 0.000 1.131 116 R CA 1.080 57.185 56.100 0.008 0.000 0.960 116 R CB -0.867 29.439 30.300 0.011 0.000 0.856 116 R HN 0.225 nan 8.270 nan 0.000 0.436 117 M N 0.236 119.842 119.600 0.009 0.000 2.419 117 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 117 M C 0.213 176.518 176.300 0.007 0.000 1.082 117 M CA -0.112 55.193 55.300 0.009 0.000 1.119 117 M CB -1.292 31.314 32.600 0.010 0.000 1.398 117 M HN 0.264 nan 8.290 nan 0.000 0.453 118 N N 0.000 118.703 118.700 0.006 0.000 1.763 118 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 118 N CA 0.000 53.053 53.050 0.005 0.000 0.885 118 N CB 0.000 38.490 38.487 0.004 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667