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 2i26_1_P DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQTIT KETGESLTIN cVLRDSNcAL SSTYWYRKKS GSTNEESISK DATA SEQUENCE GGRYVETVNS GSKSFSLRIN DLTVEDSGTY RcKPESRYGS YDAEcAALND DATA SEQUENCE QYGGGTVVTV NAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.317 176.300 0.028 0.000 0.893 2 R CA 0.000 56.112 56.100 0.020 0.000 0.921 2 R CB 0.000 30.310 30.300 0.016 0.000 0.687 3 V N 3.475 123.409 119.914 0.033 0.000 2.448 3 V HA 0.387 4.507 4.120 0.000 0.000 0.295 3 V C -0.611 175.495 176.094 0.021 0.000 1.025 3 V CA -0.809 61.512 62.300 0.036 0.000 0.859 3 V CB 1.808 33.659 31.823 0.047 0.000 0.988 3 V HN 0.579 nan 8.190 nan 0.000 0.431 4 D N 3.715 124.119 120.400 0.007 0.000 2.349 4 D HA 0.371 5.011 4.640 0.000 0.000 0.232 4 D C -0.211 176.077 176.300 -0.020 0.000 1.071 4 D CA -0.005 53.996 54.000 0.002 0.000 0.832 4 D CB 1.811 42.615 40.800 0.006 0.000 1.086 4 D HN 0.668 nan 8.370 nan 0.000 0.504 5 Q N 1.524 121.321 119.800 -0.005 0.000 2.282 5 Q HA 0.641 4.982 4.340 0.000 0.000 0.260 5 Q C -1.027 174.985 176.000 0.020 0.000 0.964 5 Q CA -0.612 55.190 55.803 -0.002 0.000 0.880 5 Q CB 1.345 30.099 28.738 0.027 0.000 1.286 5 Q HN 0.499 nan 8.270 nan 0.000 0.445 6 T N 0.980 115.546 114.554 0.021 0.000 2.894 6 T HA 0.641 4.991 4.350 0.000 0.000 0.309 6 T C -2.801 171.911 174.700 0.021 0.000 1.208 6 T CA -1.580 60.533 62.100 0.021 0.000 1.016 6 T CB 1.672 70.546 68.868 0.009 0.000 1.192 6 T HN 0.491 nan 8.240 nan 0.000 0.491 7 P HA 0.271 nan 4.420 nan 0.000 0.277 7 P C 0.343 177.663 177.300 0.032 0.000 1.276 7 P CA -0.330 62.780 63.100 0.018 0.000 0.788 7 P CB 0.965 32.670 31.700 0.008 0.000 1.114 8 Q N -0.990 118.829 119.800 0.031 0.000 2.245 8 Q HA 0.030 4.370 4.340 0.000 0.000 0.201 8 Q C 0.507 176.535 176.000 0.047 0.000 0.955 8 Q CA 1.188 57.015 55.803 0.040 0.000 0.870 8 Q CB -0.046 28.710 28.738 0.031 0.000 0.945 8 Q HN 0.658 nan 8.270 nan 0.000 0.461 9 T N -2.343 112.233 114.554 0.036 0.000 2.932 9 T HA 0.671 5.021 4.350 0.000 0.000 0.318 9 T C -0.913 173.800 174.700 0.022 0.000 1.265 9 T CA -0.791 61.332 62.100 0.038 0.000 1.036 9 T CB 1.507 70.395 68.868 0.033 0.000 1.209 9 T HN 0.009 nan 8.240 nan 0.000 0.484 10 I N 1.418 121.999 120.570 0.019 0.000 2.582 10 I HA 0.543 4.713 4.170 0.000 0.000 0.292 10 I C -0.342 175.779 176.117 0.006 0.000 1.066 10 I CA -0.686 60.614 61.300 -0.000 0.000 1.053 10 I CB 2.797 40.782 38.000 -0.025 0.000 1.241 10 I HN 0.736 nan 8.210 nan 0.000 0.421 11 T N 5.332 119.887 114.554 0.001 0.000 2.856 11 T HA 0.612 4.962 4.350 0.000 0.000 0.283 11 T C -0.516 174.181 174.700 -0.006 0.000 1.008 11 T CA -0.861 61.242 62.100 0.003 0.000 0.997 11 T CB 1.523 70.395 68.868 0.007 0.000 0.992 11 T HN 0.324 nan 8.240 nan 0.000 0.454 12 K N 1.670 122.067 120.400 -0.005 0.000 2.533 12 K HA 0.431 4.751 4.320 0.000 0.000 0.272 12 K C -0.904 175.691 176.600 -0.009 0.000 0.985 12 K CA -0.927 55.352 56.287 -0.013 0.000 0.876 12 K CB 2.027 34.513 32.500 -0.025 0.000 1.452 12 K HN 0.476 nan 8.250 nan 0.000 0.439 13 E N 1.200 121.392 120.200 -0.013 0.000 2.277 13 E HA 0.225 4.575 4.350 0.000 0.000 0.274 13 E C -0.504 176.087 176.600 -0.015 0.000 1.022 13 E CA -0.426 55.968 56.400 -0.011 0.000 0.853 13 E CB 0.813 30.507 29.700 -0.011 0.000 1.086 13 E HN 0.371 nan 8.360 nan 0.000 0.397 14 T N 1.276 115.823 114.554 -0.011 0.000 2.867 14 T HA 0.171 4.521 4.350 0.000 0.000 0.290 14 T C 1.230 175.917 174.700 -0.021 0.000 1.025 14 T CA 1.467 63.559 62.100 -0.014 0.000 1.146 14 T CB 0.059 68.922 68.868 -0.009 0.000 1.024 14 T HN 0.749 nan 8.240 nan 0.000 0.519 15 G N 2.896 111.679 108.800 -0.029 0.000 2.268 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.240 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.240 15 G C 0.134 175.008 174.900 -0.042 0.000 1.010 15 G CA 0.123 45.202 45.100 -0.035 0.000 0.618 15 G HN 0.702 nan 8.290 nan 0.000 0.516 16 E N 0.843 121.019 120.200 -0.041 0.000 2.416 16 E HA 0.493 4.843 4.350 0.000 0.000 0.254 16 E C 0.652 177.213 176.600 -0.064 0.000 1.241 16 E CA 0.506 56.879 56.400 -0.046 0.000 0.969 16 E CB 0.644 30.321 29.700 -0.039 0.000 0.999 16 E HN 0.620 nan 8.360 nan 0.000 0.481 17 S N 0.080 115.738 115.700 -0.069 0.000 2.600 17 S HA 0.686 5.156 4.470 0.000 0.000 0.300 17 S C -0.910 173.635 174.600 -0.092 0.000 1.087 17 S CA -1.005 57.140 58.200 -0.091 0.000 0.965 17 S CB 1.182 64.326 63.200 -0.093 0.000 1.089 17 S HN 0.407 nan 8.310 nan 0.000 0.496 18 L N -1.443 119.708 121.223 -0.120 0.000 2.350 18 L HA 0.970 5.310 4.340 0.000 0.000 0.260 18 L C -0.857 175.925 176.870 -0.147 0.000 1.015 18 L CA -0.441 54.325 54.840 -0.124 0.000 0.821 18 L CB 1.654 43.628 42.059 -0.142 0.000 1.370 18 L HN 0.684 nan 8.230 nan 0.000 0.416 19 T N 2.666 117.143 114.554 -0.128 0.000 2.881 19 T HA 0.745 5.095 4.350 0.000 0.000 0.290 19 T C -0.502 174.124 174.700 -0.123 0.000 1.000 19 T CA -0.070 61.947 62.100 -0.137 0.000 0.978 19 T CB 1.213 70.025 68.868 -0.094 0.000 0.997 19 T HN 0.571 nan 8.240 nan 0.000 0.443 20 I N 3.223 123.702 120.570 -0.152 0.000 2.493 20 I HA 0.437 4.607 4.170 0.000 0.000 0.298 20 I C 0.038 176.176 176.117 0.034 0.000 0.998 20 I CA -0.808 60.464 61.300 -0.047 0.000 1.137 20 I CB 1.515 39.512 38.000 -0.006 0.000 1.310 20 I HN 0.400 nan 8.210 nan 0.000 0.445 21 N N 4.036 122.768 118.700 0.053 0.000 2.321 21 N HA 0.560 5.300 4.740 0.000 0.000 0.299 21 N C -1.633 173.841 175.510 -0.061 0.000 1.048 21 N CA -0.291 52.769 53.050 0.015 0.000 0.836 21 N CB 2.226 40.708 38.487 -0.009 0.000 1.269 21 N HN 0.504 nan 8.380 nan 0.000 0.486 22 c N 1.243 119.685 118.600 -0.264 0.000 2.712 22 c HA 0.692 5.262 4.570 0.000 0.000 0.308 22 c C -0.299 173.606 174.090 -0.309 0.000 1.201 22 c CA -0.732 55.338 56.329 -0.432 0.000 1.554 22 c CB 1.660 43.568 42.510 -1.003 0.000 2.117 22 c HN 0.450 nan 8.230 nan 0.000 0.480 23 V N 3.857 123.707 119.914 -0.107 0.000 2.932 23 V HA 0.590 4.710 4.120 0.000 0.000 0.307 23 V C -1.566 174.569 176.094 0.069 0.000 1.147 23 V CA -0.546 61.772 62.300 0.029 0.000 0.951 23 V CB 1.880 33.717 31.823 0.023 0.000 1.031 23 V HN 0.688 nan 8.190 nan 0.000 0.426 24 L N 6.908 128.198 121.223 0.112 0.000 2.407 24 L HA 0.476 4.816 4.340 0.000 0.000 0.282 24 L C 0.844 177.741 176.870 0.045 0.000 1.110 24 L CA 0.391 55.279 54.840 0.079 0.000 0.863 24 L CB 0.136 42.241 42.059 0.076 0.000 1.207 24 L HN 0.542 nan 8.230 nan 0.000 0.454 25 R N 2.929 123.447 120.500 0.032 0.000 2.489 25 R HA 0.005 4.345 4.340 0.000 0.000 0.287 25 R C -0.319 175.989 176.300 0.013 0.000 1.053 25 R CA -0.361 55.751 56.100 0.020 0.000 1.036 25 R CB 0.084 30.393 30.300 0.016 0.000 0.966 25 R HN 0.554 nan 8.270 nan 0.000 0.432 26 D N 0.987 121.393 120.400 0.010 0.000 3.025 26 D HA -0.191 4.449 4.640 0.000 0.000 0.201 26 D C -0.207 176.091 176.300 -0.002 0.000 1.267 26 D CA 1.175 55.178 54.000 0.004 0.000 0.736 26 D CB -0.579 40.222 40.800 0.002 0.000 0.883 26 D HN 0.571 nan 8.370 nan 0.000 0.388 27 S N -0.237 115.461 115.700 -0.003 0.000 2.618 27 S HA 0.619 5.089 4.470 0.000 0.000 0.277 27 S C 0.303 174.895 174.600 -0.012 0.000 1.138 27 S CA -1.053 57.139 58.200 -0.013 0.000 0.844 27 S CB 1.807 64.998 63.200 -0.014 0.000 1.127 27 S HN 0.095 nan 8.310 nan 0.000 0.474 28 N N -0.425 118.261 118.700 -0.023 0.000 2.273 28 N HA 0.200 4.940 4.740 0.000 0.000 0.231 28 N C -0.494 175.002 175.510 -0.023 0.000 1.134 28 N CA -0.268 52.770 53.050 -0.020 0.000 0.856 28 N CB -0.665 37.809 38.487 -0.022 0.000 1.068 28 N HN 0.466 nan 8.380 nan 0.000 0.510 29 c N 1.472 120.057 118.600 -0.025 0.000 2.514 29 c HA 0.685 5.255 4.570 0.000 0.000 0.392 29 c C 1.301 175.387 174.090 -0.007 0.000 1.294 29 c CA -1.207 55.108 56.329 -0.023 0.000 1.957 29 c CB -0.406 42.085 42.510 -0.032 0.000 2.541 29 c HN 0.532 nan 8.230 nan 0.000 0.569 30 A N 3.266 126.087 122.820 0.002 0.000 2.498 30 A HA 0.379 4.699 4.320 0.000 0.000 0.239 30 A C -0.215 177.356 177.584 -0.021 0.000 1.068 30 A CA -0.174 51.860 52.037 -0.004 0.000 0.766 30 A CB 0.027 19.029 19.000 0.003 0.000 1.003 30 A HN 0.842 nan 8.150 nan 0.000 0.497 31 L N 3.396 124.593 121.223 -0.043 0.000 2.282 31 L HA 0.337 4.677 4.340 0.000 0.000 0.287 31 L C 0.959 177.760 176.870 -0.115 0.000 1.075 31 L CA 0.758 55.540 54.840 -0.098 0.000 0.839 31 L CB 0.254 42.245 42.059 -0.113 0.000 1.219 31 L HN 0.690 nan 8.230 nan 0.000 0.434 32 S N 0.942 116.576 115.700 -0.110 0.000 2.452 32 S HA 0.266 4.736 4.470 0.000 0.000 0.225 32 S C 0.481 174.993 174.600 -0.147 0.000 1.057 32 S CA 0.103 58.245 58.200 -0.096 0.000 0.949 32 S CB 0.231 63.399 63.200 -0.053 0.000 0.836 32 S HN 0.626 nan 8.310 nan 0.000 0.518 33 S N 0.711 116.292 115.700 -0.197 0.000 2.627 33 S HA 0.688 5.158 4.470 0.000 0.000 0.283 33 S C -0.674 173.615 174.600 -0.518 0.000 1.127 33 S CA -0.898 57.100 58.200 -0.336 0.000 0.863 33 S CB 2.145 65.163 63.200 -0.304 0.000 1.121 33 S HN 0.486 nan 8.310 nan 0.000 0.479 34 T N -0.240 113.872 114.554 -0.737 0.000 2.909 34 T HA 0.797 5.147 4.350 0.000 0.000 0.299 34 T C -1.668 172.529 174.700 -0.839 0.000 1.073 34 T CA -0.540 61.109 62.100 -0.751 0.000 0.999 34 T CB 0.841 69.214 68.868 -0.826 0.000 1.098 34 T HN 0.480 nan 8.240 nan 0.000 0.477 35 Y N -0.340 119.816 120.300 -0.239 0.000 2.576 35 Y HA 0.725 5.275 4.550 0.000 0.000 0.346 35 Y C -1.080 174.567 175.900 -0.422 0.000 1.018 35 Y CA -1.139 56.827 58.100 -0.223 0.000 1.050 35 Y CB 1.995 40.347 38.460 -0.179 0.000 1.280 35 Y HN 0.743 nan 8.280 nan 0.000 0.474 36 W N 1.148 122.367 121.300 -0.135 0.000 2.915 36 W HA 0.686 5.346 4.660 -0.000 0.000 0.337 36 W C -1.721 174.571 176.519 -0.378 0.000 1.102 36 W CA -0.911 56.387 57.345 -0.078 0.000 1.224 36 W CB 1.369 30.859 29.460 0.050 0.000 1.416 36 W HN 0.304 nan 8.180 nan 0.000 0.503 37 Y N 1.166 121.710 120.300 0.407 0.000 2.524 37 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 37 Y C -0.189 175.768 175.900 0.096 0.000 1.005 37 Y CA -1.586 56.639 58.100 0.207 0.000 1.025 37 Y CB 2.560 41.121 38.460 0.167 0.000 1.275 37 Y HN 0.352 nan 8.280 nan 0.000 0.460 38 R N 2.546 123.093 120.500 0.077 0.000 2.574 38 R HA 0.511 4.851 4.340 0.000 0.000 0.288 38 R C -1.848 174.362 176.300 -0.151 0.000 1.004 38 R CA -0.904 55.028 56.100 -0.280 0.000 0.895 38 R CB 1.742 31.719 30.300 -0.538 0.000 1.191 38 R HN 0.720 nan 8.270 nan 0.000 0.444 39 K N 4.008 124.308 120.400 -0.165 0.000 2.274 39 K HA 0.302 4.622 4.320 0.000 0.000 0.262 39 K C -0.775 175.768 176.600 -0.096 0.000 0.961 39 K CA -0.784 55.445 56.287 -0.095 0.000 0.833 39 K CB 1.143 33.602 32.500 -0.068 0.000 1.102 39 K HN 0.462 nan 8.250 nan 0.000 0.436 40 K N 1.568 121.931 120.400 -0.062 0.000 2.202 40 K HA 0.124 4.444 4.320 0.000 0.000 0.264 40 K C -0.302 176.288 176.600 -0.016 0.000 1.010 40 K CA -0.245 56.022 56.287 -0.035 0.000 0.940 40 K CB 1.166 33.657 32.500 -0.016 0.000 0.983 40 K HN 0.613 nan 8.250 nan 0.000 0.475 41 S N 1.221 116.921 115.700 -0.000 0.000 2.611 41 S HA 0.140 4.610 4.470 0.000 0.000 0.317 41 S C 1.279 175.881 174.600 0.002 0.000 1.208 41 S CA 0.669 58.873 58.200 0.007 0.000 1.217 41 S CB -0.501 62.709 63.200 0.017 0.000 1.085 41 S HN 0.856 nan 8.310 nan 0.000 0.529 42 G N 2.866 111.665 108.800 -0.002 0.000 2.358 42 G HA2 -0.315 3.645 3.960 0.000 0.000 0.224 42 G HA3 -0.315 3.645 3.960 0.000 0.000 0.224 42 G C 0.403 175.299 174.900 -0.007 0.000 1.073 42 G CA 0.054 45.152 45.100 -0.003 0.000 0.635 42 G HN 1.225 nan 8.290 nan 0.000 0.509 43 S N 0.345 116.041 115.700 -0.007 0.000 2.576 43 S HA 0.531 5.001 4.470 0.000 0.000 0.276 43 S C 0.712 175.302 174.600 -0.018 0.000 1.339 43 S CA 1.305 59.499 58.200 -0.010 0.000 1.039 43 S CB 1.639 64.835 63.200 -0.008 0.000 0.902 43 S HN 1.797 nan 8.310 nan 0.000 0.516 44 T N 0.519 115.061 114.554 -0.020 0.000 3.533 44 T HA 0.410 4.760 4.350 0.000 0.000 0.275 44 T C -1.142 173.538 174.700 -0.034 0.000 1.000 44 T CA -0.831 61.252 62.100 -0.028 0.000 1.015 44 T CB -1.196 67.657 68.868 -0.026 0.000 1.153 44 T HN 0.678 nan 8.240 nan 0.000 0.504 45 N N 1.028 119.709 118.700 -0.032 0.000 2.410 45 N HA 0.399 5.139 4.740 0.000 0.000 0.287 45 N C -1.206 174.285 175.510 -0.032 0.000 1.044 45 N CA -0.753 52.277 53.050 -0.034 0.000 0.881 45 N CB 1.899 40.373 38.487 -0.021 0.000 1.405 45 N HN 0.402 nan 8.380 nan 0.000 0.490 46 E N 1.099 121.272 120.200 -0.046 0.000 2.338 46 E HA 0.078 4.428 4.350 0.000 0.000 0.272 46 E C -0.606 176.014 176.600 0.033 0.000 1.029 46 E CA -0.389 55.993 56.400 -0.030 0.000 0.872 46 E CB 0.854 30.495 29.700 -0.098 0.000 1.015 46 E HN 0.638 nan 8.360 nan 0.000 0.417 47 E N 2.395 122.643 120.200 0.080 0.000 2.263 47 E HA 0.345 4.695 4.350 0.000 0.000 0.264 47 E C -1.061 175.669 176.600 0.216 0.000 0.923 47 E CA -0.894 55.576 56.400 0.117 0.000 0.802 47 E CB 1.661 31.389 29.700 0.046 0.000 1.228 47 E HN 0.254 nan 8.360 nan 0.000 0.417 48 S N 1.923 117.726 115.700 0.173 0.000 2.528 48 S HA 0.275 4.745 4.470 0.000 0.000 0.277 48 S C 0.138 174.704 174.600 -0.057 0.000 1.297 48 S CA -0.496 57.732 58.200 0.046 0.000 1.052 48 S CB 0.082 63.309 63.200 0.046 0.000 0.917 48 S HN 0.352 nan 8.310 nan 0.000 0.492 49 I N 2.954 123.451 120.570 -0.121 0.000 2.371 49 I HA 0.132 4.302 4.170 0.000 0.000 0.290 49 I C 0.485 176.471 176.117 -0.219 0.000 1.028 49 I CA -0.074 61.084 61.300 -0.237 0.000 1.345 49 I CB 1.177 39.041 38.000 -0.227 0.000 1.407 49 I HN 0.422 nan 8.210 nan 0.000 0.501 50 S N 6.357 121.894 115.700 -0.272 0.000 2.474 50 S HA 0.206 4.676 4.470 0.000 0.000 0.276 50 S C 0.030 174.544 174.600 -0.143 0.000 1.227 50 S CA -0.679 57.436 58.200 -0.142 0.000 1.050 50 S CB 0.300 63.456 63.200 -0.073 0.000 0.939 50 S HN 0.404 nan 8.310 nan 0.000 0.490 51 K N 2.164 122.540 120.400 -0.039 0.000 2.355 51 K HA 0.486 4.806 4.320 0.000 0.000 0.270 51 K C 0.726 177.362 176.600 0.060 0.000 1.003 51 K CA 0.231 56.530 56.287 0.020 0.000 0.957 51 K CB 0.410 32.927 32.500 0.028 0.000 0.939 51 K HN 0.872 nan 8.250 nan 0.000 0.482 52 G N 0.302 109.161 108.800 0.099 0.000 2.515 52 G HA2 0.278 4.239 3.960 0.000 0.000 0.686 52 G HA3 0.278 4.239 3.960 0.000 0.000 0.686 52 G C 0.195 175.168 174.900 0.121 0.000 1.274 52 G CA -0.284 44.867 45.100 0.086 0.000 0.874 52 G HN 0.979 nan 8.290 nan 0.000 0.631 53 G N 0.331 109.167 108.800 0.060 0.000 2.591 53 G HA2 -0.249 3.711 3.960 0.000 0.000 0.298 53 G HA3 -0.249 3.711 3.960 0.000 0.000 0.298 53 G C 1.211 176.101 174.900 -0.017 0.000 1.195 53 G CA 1.276 46.398 45.100 0.036 0.000 0.989 53 G HN 1.619 nan 8.290 nan 0.000 0.551 54 R N -0.052 120.393 120.500 -0.092 0.000 2.328 54 R HA 0.078 4.418 4.340 0.000 0.000 0.207 54 R C 0.016 176.072 176.300 -0.406 0.000 1.056 54 R CA 0.922 56.848 56.100 -0.290 0.000 1.016 54 R CB -0.103 29.930 30.300 -0.445 0.000 0.872 54 R HN 0.448 nan 8.270 nan 0.000 0.471 55 Y N -0.037 120.226 120.300 -0.061 0.000 2.356 55 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 55 Y C -0.224 175.610 175.900 -0.110 0.000 0.958 55 Y CA -1.077 56.961 58.100 -0.104 0.000 1.196 55 Y CB 1.465 39.867 38.460 -0.097 0.000 1.137 55 Y HN -0.332 nan 8.280 nan 0.000 0.485 56 V N 3.372 123.268 119.914 -0.031 0.000 2.350 56 V HA 0.299 4.419 4.120 0.000 0.000 0.285 56 V C -0.240 175.812 176.094 -0.069 0.000 1.014 56 V CA -1.022 61.253 62.300 -0.041 0.000 0.831 56 V CB 1.402 33.194 31.823 -0.053 0.000 1.000 56 V HN 0.728 nan 8.190 nan 0.000 0.433 57 E N 2.862 123.046 120.200 -0.027 0.000 2.175 57 E HA 0.526 4.876 4.350 0.000 0.000 0.278 57 E C -0.901 175.736 176.600 0.063 0.000 0.969 57 E CA -0.392 56.016 56.400 0.013 0.000 0.796 57 E CB 1.486 31.238 29.700 0.088 0.000 1.104 57 E HN 0.665 nan 8.360 nan 0.000 0.395 58 T N 3.063 117.678 114.554 0.101 0.000 2.792 58 T HA 0.387 4.737 4.350 0.000 0.000 0.280 58 T C -0.811 173.999 174.700 0.184 0.000 0.990 58 T CA -0.538 61.625 62.100 0.105 0.000 0.960 58 T CB 1.329 70.238 68.868 0.068 0.000 0.939 58 T HN 0.197 nan 8.240 nan 0.000 0.439 59 V N 3.974 123.973 119.914 0.141 0.000 2.487 59 V HA 0.473 4.593 4.120 0.000 0.000 0.298 59 V C -0.550 175.605 176.094 0.101 0.000 1.028 59 V CA -0.988 61.405 62.300 0.155 0.000 0.860 59 V CB 1.738 33.598 31.823 0.061 0.000 0.991 59 V HN 0.809 nan 8.190 nan 0.000 0.427 60 N N 1.914 120.686 118.700 0.120 0.000 2.776 60 N HA 0.197 4.937 4.740 0.000 0.000 0.245 60 N C 0.815 176.365 175.510 0.067 0.000 1.121 60 N CA -0.205 52.890 53.050 0.076 0.000 0.852 60 N CB 1.391 39.921 38.487 0.071 0.000 1.142 60 N HN 0.703 nan 8.380 nan 0.000 0.514 61 S N -1.237 114.483 115.700 0.034 0.000 2.660 61 S HA 0.032 4.502 4.470 0.000 0.000 0.223 61 S C 1.736 176.346 174.600 0.016 0.000 0.963 61 S CA 0.259 58.468 58.200 0.015 0.000 0.932 61 S CB -0.014 63.175 63.200 -0.020 0.000 0.775 61 S HN 0.471 nan 8.310 nan 0.000 0.531 62 G N 1.257 110.070 108.800 0.022 0.000 2.408 62 G HA2 -0.042 3.918 3.960 0.000 0.000 0.215 62 G HA3 -0.042 3.918 3.960 0.000 0.000 0.215 62 G C 1.440 176.356 174.900 0.026 0.000 1.156 62 G CA 0.587 45.698 45.100 0.019 0.000 0.793 62 G HN 0.582 nan 8.290 nan 0.000 0.535 63 S N 0.063 115.787 115.700 0.039 0.000 2.548 63 S HA 0.141 4.611 4.470 0.000 0.000 0.215 63 S C 0.885 175.524 174.600 0.065 0.000 0.976 63 S CA 0.013 58.242 58.200 0.047 0.000 0.908 63 S CB -0.033 63.199 63.200 0.053 0.000 0.781 63 S HN 0.446 nan 8.310 nan 0.000 0.519 64 K N 1.454 121.896 120.400 0.071 0.000 3.016 64 K HA -0.149 4.171 4.320 0.000 0.000 0.262 64 K C -0.112 176.606 176.600 0.196 0.000 1.043 64 K CA 0.810 57.154 56.287 0.095 0.000 0.761 64 K CB -2.710 29.828 32.500 0.064 0.000 1.230 64 K HN 0.576 nan 8.250 nan 0.000 0.485 65 S N 0.241 116.070 115.700 0.216 0.000 2.704 65 S HA 0.901 5.371 4.470 0.000 0.000 0.305 65 S C -0.225 174.648 174.600 0.455 0.000 1.107 65 S CA -0.894 57.470 58.200 0.275 0.000 0.993 65 S CB 1.728 65.000 63.200 0.120 0.000 1.110 65 S HN 0.484 nan 8.310 nan 0.000 0.534 66 F N -1.508 118.498 119.950 0.093 0.000 2.690 66 F HA 0.697 5.224 4.527 0.000 0.000 0.311 66 F C -0.807 175.153 175.800 0.266 0.000 1.111 66 F CA -0.902 57.189 58.000 0.152 0.000 1.003 66 F CB 0.820 39.907 39.000 0.146 0.000 1.283 66 F HN 0.814 nan 8.300 nan 0.000 0.442 67 S N 2.834 118.704 115.700 0.282 0.000 2.600 67 S HA 0.877 5.347 4.470 0.000 0.000 0.300 67 S C -1.762 172.861 174.600 0.039 0.000 1.087 67 S CA -0.777 57.516 58.200 0.155 0.000 0.965 67 S CB 2.165 65.390 63.200 0.041 0.000 1.089 67 S HN 1.091 nan 8.310 nan 0.000 0.496 68 L N 1.618 122.628 121.223 -0.354 0.000 2.356 68 L HA 0.634 4.974 4.340 0.000 0.000 0.277 68 L C -0.327 176.312 176.870 -0.385 0.000 0.996 68 L CA -0.565 53.889 54.840 -0.643 0.000 0.822 68 L CB 1.665 42.789 42.059 -1.557 0.000 1.256 68 L HN 0.937 nan 8.230 nan 0.000 0.413 69 R N 5.901 126.247 120.500 -0.257 0.000 2.387 69 R HA 0.634 4.974 4.340 0.000 0.000 0.314 69 R C -1.427 174.751 176.300 -0.202 0.000 0.958 69 R CA -0.583 55.400 56.100 -0.194 0.000 0.846 69 R CB 0.953 31.176 30.300 -0.129 0.000 1.147 69 R HN 0.745 nan 8.270 nan 0.000 0.447 70 I N 4.509 124.944 120.570 -0.225 0.000 2.355 70 I HA 0.276 4.446 4.170 0.000 0.000 0.288 70 I C -0.278 175.695 176.117 -0.240 0.000 0.999 70 I CA -0.954 60.178 61.300 -0.280 0.000 1.163 70 I CB 1.495 39.327 38.000 -0.280 0.000 1.316 70 I HN 0.490 nan 8.210 nan 0.000 0.454 71 N N 5.207 123.759 118.700 -0.246 0.000 2.482 71 N HA 0.182 4.922 4.740 0.000 0.000 0.279 71 N C -0.395 175.009 175.510 -0.176 0.000 1.182 71 N CA -0.301 52.643 53.050 -0.176 0.000 0.969 71 N CB 0.973 39.378 38.487 -0.138 0.000 1.201 71 N HN 0.534 nan 8.380 nan 0.000 0.523 72 D N 0.549 120.877 120.400 -0.120 0.000 2.737 72 D HA -0.181 4.459 4.640 0.000 0.000 0.238 72 D C -0.296 175.951 176.300 -0.090 0.000 1.157 72 D CA 0.555 54.499 54.000 -0.093 0.000 0.694 72 D CB -1.032 39.715 40.800 -0.087 0.000 1.021 72 D HN 0.382 nan 8.370 nan 0.000 0.420 73 L N 0.541 121.716 121.223 -0.080 0.000 2.456 73 L HA 0.216 4.556 4.340 0.000 0.000 0.272 73 L C 1.636 178.487 176.870 -0.032 0.000 1.189 73 L CA 0.583 55.386 54.840 -0.061 0.000 0.846 73 L CB 0.834 42.861 42.059 -0.053 0.000 1.111 73 L HN 0.265 nan 8.230 nan 0.000 0.475 74 T N -1.860 112.687 114.554 -0.012 0.000 2.858 74 T HA 0.288 4.638 4.350 0.000 0.000 0.285 74 T C 1.067 175.780 174.700 0.021 0.000 1.052 74 T CA -0.224 61.878 62.100 0.003 0.000 1.009 74 T CB 1.329 70.200 68.868 0.005 0.000 1.241 74 T HN 0.351 nan 8.240 nan 0.000 0.542 75 V N -0.920 119.007 119.914 0.022 0.000 2.794 75 V HA -0.111 4.009 4.120 0.000 0.000 0.260 75 V C 1.874 177.994 176.094 0.044 0.000 1.103 75 V CA 1.883 64.201 62.300 0.031 0.000 1.125 75 V CB -1.316 30.521 31.823 0.024 0.000 0.702 75 V HN 0.892 nan 8.190 nan 0.000 0.494 76 E N 0.299 120.527 120.200 0.047 0.000 2.358 76 E HA -0.097 4.253 4.350 0.000 0.000 0.195 76 E C 1.287 177.944 176.600 0.095 0.000 1.010 76 E CA 0.985 57.422 56.400 0.061 0.000 0.856 76 E CB -0.107 29.628 29.700 0.058 0.000 0.795 76 E HN 0.727 nan 8.360 nan 0.000 0.504 77 D N 0.687 121.153 120.400 0.111 0.000 2.340 77 D HA 0.038 4.678 4.640 0.000 0.000 0.220 77 D C 0.253 176.695 176.300 0.237 0.000 1.039 77 D CA 0.208 54.325 54.000 0.195 0.000 0.866 77 D CB 0.298 41.190 40.800 0.153 0.000 0.913 77 D HN -0.105 nan 8.370 nan 0.000 0.523 78 S N 0.122 115.910 115.700 0.147 0.000 2.579 78 S HA 0.507 4.977 4.470 0.000 0.000 0.275 78 S C 0.874 175.553 174.600 0.132 0.000 1.345 78 S CA 0.185 58.471 58.200 0.144 0.000 1.031 78 S CB 1.486 64.736 63.200 0.084 0.000 0.892 78 S HN 0.470 nan 8.310 nan 0.000 0.529 79 G N 0.941 109.825 108.800 0.139 0.000 2.357 79 G HA2 0.238 4.198 3.960 0.000 0.000 0.289 79 G HA3 0.238 4.198 3.960 0.000 0.000 0.289 79 G C -1.209 173.744 174.900 0.088 0.000 1.302 79 G CA -0.901 44.224 45.100 0.042 0.000 0.936 79 G HN 0.705 nan 8.290 nan 0.000 0.513 80 T N 0.282 114.826 114.554 -0.017 0.000 2.859 80 T HA 0.686 5.036 4.350 0.000 0.000 0.281 80 T C -1.324 173.364 174.700 -0.020 0.000 1.005 80 T CA 0.013 62.156 62.100 0.070 0.000 1.025 80 T CB 1.364 70.259 68.868 0.046 0.000 0.977 80 T HN 0.441 nan 8.240 nan 0.000 0.458 81 Y N 1.240 121.622 120.300 0.137 0.000 2.425 81 Y HA 0.613 5.163 4.550 0.000 0.000 0.344 81 Y C 0.537 176.584 175.900 0.245 0.000 0.969 81 Y CA -0.992 57.237 58.100 0.214 0.000 1.052 81 Y CB 1.805 40.400 38.460 0.225 0.000 1.215 81 Y HN 0.344 nan 8.280 nan 0.000 0.451 82 R N 1.731 122.498 120.500 0.446 0.000 2.673 82 R HA 0.666 5.006 4.340 0.000 0.000 0.281 82 R C -1.340 175.178 176.300 0.363 0.000 0.991 82 R CA -0.825 55.492 56.100 0.362 0.000 0.896 82 R CB 1.801 32.270 30.300 0.282 0.000 1.201 82 R HN 0.869 nan 8.270 nan 0.000 0.457 83 c N 0.313 118.943 118.600 0.050 0.000 2.365 83 c HA 0.740 5.310 4.570 0.000 0.000 0.349 83 c C -0.225 173.862 174.090 -0.006 0.000 1.191 83 c CA -0.835 55.261 56.329 -0.389 0.000 2.114 83 c CB 0.909 42.796 42.510 -1.039 0.000 2.367 83 c HN 0.836 nan 8.230 nan 0.000 0.530 84 K N 2.800 123.198 120.400 -0.003 0.000 2.507 84 K HA 0.609 4.929 4.320 0.000 0.000 0.251 84 K C -2.876 173.734 176.600 0.018 0.000 0.943 84 K CA -1.194 55.065 56.287 -0.046 0.000 0.794 84 K CB 2.363 34.761 32.500 -0.171 0.000 1.188 84 K HN 0.657 nan 8.250 nan 0.000 0.428 85 P HA 0.182 nan 4.420 nan 0.000 0.281 85 P C -1.402 175.882 177.300 -0.027 0.000 1.249 85 P CA -0.350 62.700 63.100 -0.082 0.000 0.810 85 P CB 1.277 32.962 31.700 -0.026 0.000 1.008 86 E N 0.518 120.698 120.200 -0.034 0.000 2.199 86 E HA 0.417 4.767 4.350 0.000 0.000 0.265 86 E C -1.272 175.321 176.600 -0.012 0.000 0.882 86 E CA -0.682 55.735 56.400 0.027 0.000 0.759 86 E CB 1.096 30.874 29.700 0.129 0.000 1.148 86 E HN 0.170 nan 8.360 nan 0.000 0.412 87 S N 3.947 119.668 115.700 0.035 0.000 2.640 87 S HA 0.425 4.895 4.470 0.000 0.000 0.320 87 S C -0.743 173.940 174.600 0.138 0.000 1.097 87 S CA -0.678 57.562 58.200 0.067 0.000 1.092 87 S CB 0.467 63.712 63.200 0.074 0.000 0.988 87 S HN 0.453 nan 8.310 nan 0.000 0.470 88 R N 2.969 123.507 120.500 0.063 0.000 2.404 88 R HA 0.518 4.858 4.340 0.000 0.000 0.291 88 R C -1.027 175.316 176.300 0.073 0.000 1.025 88 R CA -0.434 55.648 56.100 -0.029 0.000 0.991 88 R CB 0.991 31.248 30.300 -0.071 0.000 1.053 88 R HN 0.702 nan 8.270 nan 0.000 0.479 89 Y N -1.923 118.369 120.300 -0.014 0.000 2.609 89 Y HA 0.590 5.140 4.550 0.000 0.000 0.342 89 Y C 0.771 176.672 175.900 0.002 0.000 1.058 89 Y CA -1.265 56.824 58.100 -0.018 0.000 1.055 89 Y CB 0.997 39.432 38.460 -0.041 0.000 1.292 89 Y HN 0.551 nan 8.280 nan 0.000 0.476 90 G N 0.513 109.384 108.800 0.120 0.000 2.508 90 G HA2 0.164 4.124 3.960 0.000 0.000 0.212 90 G HA3 0.164 4.124 3.960 0.000 0.000 0.212 90 G C 0.184 175.152 174.900 0.113 0.000 1.206 90 G CA 0.467 45.603 45.100 0.059 0.000 0.822 90 G HN 0.777 nan 8.290 nan 0.000 0.550 91 S N -1.215 114.583 115.700 0.163 0.000 2.713 91 S HA 0.508 4.978 4.470 0.000 0.000 0.283 91 S C -0.477 174.316 174.600 0.321 0.000 1.161 91 S CA -0.857 57.460 58.200 0.195 0.000 0.999 91 S CB 1.341 64.615 63.200 0.124 0.000 1.039 91 S HN 0.279 nan 8.310 nan 0.000 0.548 92 Y N 1.705 122.104 120.300 0.165 0.000 2.632 92 Y HA 0.229 4.779 4.550 0.000 0.000 0.329 92 Y C 0.086 175.955 175.900 -0.051 0.000 1.174 92 Y CA 0.205 58.384 58.100 0.132 0.000 1.469 92 Y CB 0.233 38.735 38.460 0.070 0.000 1.242 92 Y HN 0.775 nan 8.280 nan 0.000 0.540 93 D N 4.963 124.782 120.400 -0.968 0.000 2.505 93 D HA 0.343 4.983 4.640 0.000 0.000 0.250 93 D C 0.175 175.722 176.300 -1.255 0.000 1.164 93 D CA 0.019 53.458 54.000 -0.936 0.000 0.870 93 D CB 1.807 42.230 40.800 -0.629 0.000 1.160 93 D HN 0.757 nan 8.370 nan 0.000 0.549 94 A N 3.785 126.031 122.820 -0.956 0.000 2.015 94 A HA -0.144 4.176 4.320 0.000 0.000 0.219 94 A C 1.800 179.198 177.584 -0.310 0.000 1.163 94 A CA 1.330 53.037 52.037 -0.551 0.000 0.646 94 A CB -0.272 18.662 19.000 -0.111 0.000 0.806 94 A HN 0.738 nan 8.150 nan 0.000 0.448 95 E N -0.468 119.559 120.200 -0.288 0.000 2.072 95 E HA -0.190 4.160 4.350 0.000 0.000 0.191 95 E C 1.773 178.251 176.600 -0.204 0.000 0.985 95 E CA 1.665 57.951 56.400 -0.189 0.000 0.801 95 E CB -0.248 29.364 29.700 -0.147 0.000 0.750 95 E HN 0.646 nan 8.360 nan 0.000 0.452 96 c N 0.542 118.946 118.600 -0.327 0.000 2.492 96 c HA 0.238 4.808 4.570 0.000 0.000 0.279 96 c C 2.783 176.752 174.090 -0.203 0.000 1.335 96 c CA 0.259 56.430 56.329 -0.264 0.000 1.734 96 c CB -0.889 41.432 42.510 -0.315 0.000 2.027 96 c HN 0.609 nan 8.230 nan 0.000 0.496 97 A N 1.825 124.413 122.820 -0.387 0.000 1.882 97 A HA -0.253 4.068 4.320 0.000 0.000 0.220 97 A C 2.412 179.996 177.584 0.000 0.000 1.253 97 A CA 3.201 55.189 52.037 -0.081 0.000 0.664 97 A CB -1.432 17.531 19.000 -0.062 0.000 0.838 97 A HN 0.658 nan 8.150 nan 0.000 0.460 98 A N -1.015 121.781 122.820 -0.040 0.000 1.865 98 A HA -0.098 4.222 4.320 0.000 0.000 0.217 98 A C 2.177 179.758 177.584 -0.006 0.000 1.191 98 A CA 2.030 54.062 52.037 -0.009 0.000 0.623 98 A CB -0.784 18.204 19.000 -0.020 0.000 0.826 98 A HN 1.100 nan 8.150 nan 0.000 0.444 99 L N 0.680 121.890 121.223 -0.021 0.000 2.189 99 L HA -0.187 4.153 4.340 0.000 0.000 0.214 99 L C 1.650 178.513 176.870 -0.011 0.000 1.097 99 L CA 2.074 56.906 54.840 -0.014 0.000 0.764 99 L CB -0.760 41.288 42.059 -0.018 0.000 0.900 99 L HN 0.401 nan 8.230 nan 0.000 0.436 100 N N -0.139 118.569 118.700 0.013 0.000 2.520 100 N HA -0.115 4.625 4.740 0.000 0.000 0.185 100 N C 0.430 175.915 175.510 -0.041 0.000 1.068 100 N CA 1.281 54.336 53.050 0.008 0.000 0.911 100 N CB -0.055 38.474 38.487 0.070 0.000 0.961 100 N HN 0.576 nan 8.380 nan 0.000 0.446 101 D N 0.178 120.562 120.400 -0.026 0.000 2.398 101 D HA 0.041 4.681 4.640 0.000 0.000 0.210 101 D C 0.287 176.577 176.300 -0.018 0.000 1.094 101 D CA 0.169 54.153 54.000 -0.026 0.000 0.839 101 D CB 0.331 41.148 40.800 0.028 0.000 0.963 101 D HN 0.241 nan 8.370 nan 0.000 0.506 102 Q N 0.234 120.012 119.800 -0.037 0.000 2.293 102 Q HA 0.325 4.665 4.340 0.000 0.000 0.251 102 Q C -0.855 175.097 176.000 -0.081 0.000 0.930 102 Q CA -0.085 55.728 55.803 0.016 0.000 0.893 102 Q CB 1.020 29.770 28.738 0.021 0.000 1.215 102 Q HN 0.103 nan 8.270 nan 0.000 0.425 103 Y N -0.550 119.759 120.300 0.014 0.000 2.567 103 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 103 Y C 0.913 176.824 175.900 0.019 0.000 1.106 103 Y CA -0.789 57.324 58.100 0.022 0.000 1.157 103 Y CB 1.148 39.611 38.460 0.006 0.000 1.277 103 Y HN 0.732 nan 8.280 nan 0.000 0.490 104 G N -0.109 108.800 108.800 0.182 0.000 2.630 104 G HA2 0.258 4.218 3.960 0.000 0.000 0.236 104 G HA3 0.258 4.218 3.960 0.000 0.000 0.236 104 G C 1.050 176.021 174.900 0.119 0.000 1.248 104 G CA -0.017 45.147 45.100 0.106 0.000 0.844 104 G HN 0.958 nan 8.290 nan 0.000 0.588 105 G N -0.569 108.279 108.800 0.080 0.000 2.470 105 G HA2 0.437 4.397 3.960 0.000 0.000 0.220 105 G HA3 0.437 4.397 3.960 0.000 0.000 0.220 105 G C 1.029 175.972 174.900 0.072 0.000 1.121 105 G CA 0.955 46.095 45.100 0.066 0.000 0.766 105 G HN 2.071 nan 8.290 nan 0.000 0.553 106 G N -1.942 106.918 108.800 0.100 0.000 2.911 106 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 106 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 106 G C -0.562 174.417 174.900 0.132 0.000 1.136 106 G CA -0.388 44.789 45.100 0.129 0.000 0.764 106 G HN 0.568 nan 8.290 nan 0.000 0.626 107 T N 1.364 116.032 114.554 0.190 0.000 2.779 107 T HA 0.564 4.914 4.350 0.000 0.000 0.280 107 T C 0.390 175.212 174.700 0.205 0.000 0.987 107 T CA -0.510 61.690 62.100 0.166 0.000 0.966 107 T CB 1.863 70.821 68.868 0.149 0.000 0.933 107 T HN 1.011 nan 8.240 nan 0.000 0.442 108 V N 4.491 124.488 119.914 0.139 0.000 2.334 108 V HA 0.313 4.433 4.120 0.000 0.000 0.267 108 V C 0.143 176.311 176.094 0.123 0.000 1.040 108 V CA -0.664 61.716 62.300 0.133 0.000 0.866 108 V CB 0.814 32.686 31.823 0.082 0.000 1.019 108 V HN 0.676 nan 8.190 nan 0.000 0.468 109 V N 4.455 124.476 119.914 0.177 0.000 2.472 109 V HA 0.539 4.659 4.120 0.000 0.000 0.290 109 V C 0.338 176.498 176.094 0.111 0.000 1.037 109 V CA -0.121 62.255 62.300 0.128 0.000 0.908 109 V CB 2.040 33.955 31.823 0.153 0.000 0.985 109 V HN 0.916 nan 8.190 nan 0.000 0.454 110 T N 4.024 118.617 114.554 0.065 0.000 2.841 110 T HA 0.532 4.882 4.350 0.000 0.000 0.285 110 T C -0.629 174.091 174.700 0.034 0.000 0.991 110 T CA -0.402 61.729 62.100 0.051 0.000 0.966 110 T CB 1.638 70.529 68.868 0.039 0.000 0.962 110 T HN 0.315 nan 8.240 nan 0.000 0.438 111 V N 4.892 124.827 119.914 0.035 0.000 2.357 111 V HA 0.405 4.525 4.120 0.000 0.000 0.284 111 V C 0.003 176.107 176.094 0.017 0.000 1.018 111 V CA -1.080 61.233 62.300 0.020 0.000 0.841 111 V CB 1.199 33.035 31.823 0.022 0.000 0.991 111 V HN 0.763 nan 8.190 nan 0.000 0.437 112 N N 2.894 121.600 118.700 0.010 0.000 2.463 112 N HA 0.738 5.478 4.740 0.000 0.000 0.270 112 N C -0.233 175.280 175.510 0.005 0.000 1.205 112 N CA -0.279 52.776 53.050 0.008 0.000 0.974 112 N CB 2.034 40.524 38.487 0.005 0.000 1.197 112 N HN 0.800 nan 8.380 nan 0.000 0.504 113 A N -0.003 122.820 122.820 0.005 0.000 2.385 113 A HA 0.781 5.101 4.320 0.000 0.000 0.290 113 A C -1.137 176.449 177.584 0.002 0.000 1.094 113 A CA -0.504 51.535 52.037 0.003 0.000 0.729 113 A CB 0.702 19.705 19.000 0.005 0.000 1.194 113 A HN 0.815 nan 8.150 nan 0.000 0.442 114 A N 1.755 124.576 122.820 0.000 0.000 2.581 114 A HA 0.796 5.116 4.320 0.000 0.000 0.309 114 A C 0.117 177.700 177.584 -0.001 0.000 1.022 114 A CA 0.248 52.285 52.037 0.001 0.000 0.833 114 A CB -0.605 18.396 19.000 0.002 0.000 1.208 114 A HN 2.944 nan 8.150 nan 0.000 0.388 115 A N 0.000 122.820 122.820 -0.001 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 115 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486