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 1osy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SATSLTFQLA YLVKKIDFDY TPNWGRGTPS SYIDNLTFPK VLTDKKYSYR DATA SEQUENCE VVVNGSDLGV ESNFAVTPSG GQTINFLQYN KGYGVADTKT IQVFVVIPDT DATA SEQUENCE GNSEEYIIAE WKKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 A N 1.836 124.668 122.820 0.020 0.000 1.915 2 A HA -0.090 4.230 4.320 0.001 0.000 0.220 2 A C 2.121 179.706 177.584 0.002 0.000 1.198 2 A CA 2.972 55.014 52.037 0.008 0.000 0.647 2 A CB -2.017 16.988 19.000 0.008 0.000 0.825 2 A HN 1.121 nan 8.150 nan 0.000 0.456 3 T N 0.353 114.929 114.554 0.038 0.000 2.708 3 T HA -0.158 4.193 4.350 0.001 0.000 0.266 3 T C 2.370 177.153 174.700 0.139 0.000 1.037 3 T CA 2.152 64.308 62.100 0.093 0.000 1.146 3 T CB -0.520 68.435 68.868 0.145 0.000 0.865 3 T HN 0.849 nan 8.240 nan 0.000 0.435 4 S N 2.057 117.821 115.700 0.107 0.000 2.368 4 S HA -0.014 4.457 4.470 0.001 0.000 0.225 4 S C 2.125 176.775 174.600 0.083 0.000 1.030 4 S CA 0.870 59.137 58.200 0.112 0.000 0.999 4 S CB -0.908 62.335 63.200 0.072 0.000 0.844 4 S HN 0.405 nan 8.310 nan 0.000 0.459 5 L N 1.244 122.489 121.223 0.038 0.000 2.046 5 L HA -0.101 4.239 4.340 0.001 0.000 0.208 5 L C 3.052 179.909 176.870 -0.020 0.000 1.077 5 L CA 1.617 56.465 54.840 0.015 0.000 0.747 5 L CB -1.399 40.661 42.059 0.003 0.000 0.896 5 L HN 0.357 nan 8.230 nan 0.000 0.432 6 T N -0.220 114.276 114.554 -0.097 0.000 2.652 6 T HA -0.180 4.171 4.350 0.001 0.000 0.267 6 T C 1.544 176.056 174.700 -0.314 0.000 1.039 6 T CA 1.713 63.646 62.100 -0.278 0.000 1.153 6 T CB -0.295 68.261 68.868 -0.520 0.000 0.863 6 T HN 0.117 nan 8.240 nan 0.000 0.428 7 F N 1.285 121.252 119.950 0.029 0.000 2.416 7 F HA 0.134 4.661 4.527 0.000 0.000 0.296 7 F C 2.616 178.455 175.800 0.066 0.000 1.099 7 F CA 0.255 58.279 58.000 0.039 0.000 1.427 7 F CB -0.529 38.482 39.000 0.018 0.000 1.079 7 F HN 0.155 nan 8.300 nan 0.000 0.536 8 Q N -0.190 119.723 119.800 0.188 0.000 2.084 8 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 8 Q C 2.225 178.311 176.000 0.142 0.000 0.978 8 Q CA 1.485 57.381 55.803 0.156 0.000 0.844 8 Q CB -0.449 28.350 28.738 0.102 0.000 0.898 8 Q HN 0.367 nan 8.270 nan 0.000 0.426 9 L N 0.589 121.860 121.223 0.079 0.000 2.027 9 L HA -0.087 4.253 4.340 0.001 0.000 0.206 9 L C 2.176 179.085 176.870 0.064 0.000 1.074 9 L CA 2.014 56.885 54.840 0.052 0.000 0.745 9 L CB -0.823 41.247 42.059 0.019 0.000 0.898 9 L HN 0.119 nan 8.230 nan 0.000 0.433 10 A N -1.200 121.660 122.820 0.066 0.000 1.917 10 A HA -0.328 3.993 4.320 0.001 0.000 0.219 10 A C 2.331 180.009 177.584 0.156 0.000 1.182 10 A CA 2.099 54.191 52.037 0.092 0.000 0.633 10 A CB -1.335 17.733 19.000 0.114 0.000 0.819 10 A HN 0.641 nan 8.150 nan 0.000 0.448 11 Y N 0.267 120.618 120.300 0.086 0.000 2.293 11 Y HA -0.057 4.494 4.550 0.001 0.000 0.291 11 Y C 1.889 177.817 175.900 0.045 0.000 1.137 11 Y CA 1.421 59.562 58.100 0.069 0.000 1.202 11 Y CB -0.124 38.379 38.460 0.073 0.000 0.990 11 Y HN 0.223 nan 8.280 nan 0.000 0.537 12 L N -0.965 120.269 121.223 0.017 0.000 2.127 12 L HA -0.058 4.282 4.340 0.001 0.000 0.203 12 L C 2.063 178.892 176.870 -0.067 0.000 1.080 12 L CA 1.345 56.152 54.840 -0.056 0.000 0.768 12 L CB -0.442 41.633 42.059 0.027 0.000 0.924 12 L HN 0.259 nan 8.230 nan 0.000 0.444 13 V N -6.174 113.725 119.914 -0.025 0.000 3.605 13 V HA 0.246 4.366 4.120 0.001 0.000 0.284 13 V C 1.360 177.444 176.094 -0.017 0.000 1.386 13 V CA -0.248 62.042 62.300 -0.017 0.000 1.053 13 V CB 0.816 32.644 31.823 0.009 0.000 0.857 13 V HN 0.282 nan 8.190 nan 0.000 0.436 14 K N 0.239 120.629 120.400 -0.016 0.000 7.382 14 K HA -0.274 4.046 4.320 0.001 0.000 0.476 14 K C 0.555 177.157 176.600 0.002 0.000 0.371 14 K CA 2.488 58.773 56.287 -0.004 0.000 1.942 14 K CB -1.375 31.114 32.500 -0.019 0.000 0.717 14 K HN 0.689 nan 8.250 nan 0.000 0.835 15 K N 1.081 121.480 120.400 -0.003 0.000 2.443 15 K HA 0.660 4.981 4.320 0.001 0.000 0.252 15 K C -1.311 175.286 176.600 -0.006 0.000 0.933 15 K CA -0.542 55.740 56.287 -0.009 0.000 0.792 15 K CB 1.507 34.004 32.500 -0.005 0.000 1.185 15 K HN 0.234 nan 8.250 nan 0.000 0.425 16 I N 1.787 122.338 120.570 -0.032 0.000 2.918 16 I HA 0.296 4.466 4.170 0.001 0.000 0.301 16 I C -2.131 173.924 176.117 -0.104 0.000 1.312 16 I CA -0.492 60.796 61.300 -0.020 0.000 1.007 16 I CB 2.483 40.498 38.000 0.026 0.000 1.281 16 I HN 0.690 nan 8.210 nan 0.000 0.440 17 D N 6.027 126.387 120.400 -0.067 0.000 2.470 17 D HA 0.422 5.063 4.640 0.001 0.000 0.233 17 D C -1.717 174.575 176.300 -0.014 0.000 1.372 17 D CA -0.024 53.903 54.000 -0.122 0.000 0.994 17 D CB 0.920 41.688 40.800 -0.053 0.000 1.377 17 D HN 0.343 nan 8.370 nan 0.000 0.586 18 F N 0.557 120.496 119.950 -0.019 0.000 2.643 18 F HA 0.751 5.278 4.527 0.001 0.000 0.314 18 F C -1.365 174.397 175.800 -0.063 0.000 1.096 18 F CA -1.009 56.967 58.000 -0.039 0.000 0.953 18 F CB 2.078 41.119 39.000 0.068 0.000 1.345 18 F HN -0.052 nan 8.300 nan 0.000 0.468 19 D N 1.154 121.673 120.400 0.199 0.000 2.323 19 D HA 0.219 4.860 4.640 0.001 0.000 0.242 19 D C -1.600 174.634 176.300 -0.110 0.000 1.347 19 D CA -0.270 53.797 54.000 0.113 0.000 0.988 19 D CB 0.702 41.514 40.800 0.020 0.000 1.314 19 D HN 0.631 nan 8.370 nan 0.000 0.564 20 Y N 1.453 121.749 120.300 -0.006 0.000 2.756 20 Y HA 0.205 4.756 4.550 0.001 0.000 0.300 20 Y C 0.846 176.773 175.900 0.045 0.000 1.113 20 Y CA -0.302 57.624 58.100 -0.289 0.000 1.291 20 Y CB 0.741 38.773 38.460 -0.714 0.000 1.175 20 Y HN 0.136 nan 8.280 nan 0.000 0.534 21 T N 5.237 119.910 114.554 0.199 0.000 2.829 21 T HA 0.035 4.385 4.350 0.001 0.000 0.293 21 T C -2.466 172.337 174.700 0.172 0.000 0.970 21 T CA -0.885 61.314 62.100 0.165 0.000 1.168 21 T CB 0.365 69.290 68.868 0.096 0.000 0.911 21 T HN 0.092 nan 8.240 nan 0.000 0.535 22 P HA 0.184 nan 4.420 nan 0.000 0.281 22 P C -0.643 176.434 177.300 -0.372 0.000 1.286 22 P CA -0.478 62.481 63.100 -0.235 0.000 0.772 22 P CB 0.534 32.105 31.700 -0.215 0.000 0.862 23 N N 3.818 122.230 118.700 -0.480 0.000 2.501 23 N HA 0.133 4.873 4.740 0.001 0.000 0.245 23 N C -0.796 174.472 175.510 -0.402 0.000 0.974 23 N CA -0.230 52.639 53.050 -0.302 0.000 0.941 23 N CB 0.843 39.214 38.487 -0.193 0.000 1.122 23 N HN 0.372 nan 8.380 nan 0.000 0.507 24 W N 1.241 122.510 121.300 -0.052 0.000 2.331 24 W HA 0.447 5.107 4.660 0.000 0.000 0.306 24 W C 0.969 177.400 176.519 -0.147 0.000 1.162 24 W CA -0.703 56.573 57.345 -0.115 0.000 1.232 24 W CB 1.137 30.545 29.460 -0.087 0.000 1.235 24 W HN 0.354 nan 8.180 nan 0.000 0.479 25 G N 3.228 112.032 108.800 0.007 0.000 2.356 25 G HA2 0.671 4.631 3.960 0.001 0.000 0.322 25 G HA3 0.671 4.631 3.960 0.001 0.000 0.322 25 G C -0.587 174.296 174.900 -0.028 0.000 1.125 25 G CA -0.962 44.116 45.100 -0.036 0.000 0.885 25 G HN 0.452 nan 8.290 nan 0.000 0.467 26 R N 0.276 120.764 120.500 -0.021 0.000 2.573 26 R HA 0.626 4.966 4.340 0.001 0.000 0.272 26 R C 0.765 177.074 176.300 0.014 0.000 1.009 26 R CA -0.252 55.841 56.100 -0.012 0.000 1.059 26 R CB 1.755 32.046 30.300 -0.014 0.000 1.112 26 R HN 0.597 nan 8.270 nan 0.000 0.517 27 G N -0.383 108.451 108.800 0.057 0.000 2.890 27 G HA2 0.310 4.270 3.960 0.001 0.000 0.189 27 G HA3 0.310 4.270 3.960 0.001 0.000 0.189 27 G C -0.953 173.988 174.900 0.068 0.000 1.342 27 G CA -0.288 44.846 45.100 0.056 0.000 1.026 27 G HN 0.407 nan 8.290 nan 0.000 0.579 28 T N 2.467 117.053 114.554 0.053 0.000 2.864 28 T HA 0.528 4.878 4.350 0.001 0.000 0.299 28 T C -2.113 172.631 174.700 0.074 0.000 1.011 28 T CA -0.526 61.608 62.100 0.056 0.000 0.975 28 T CB 1.616 70.494 68.868 0.015 0.000 0.962 28 T HN 0.473 nan 8.240 nan 0.000 0.448 29 P HA 0.248 nan 4.420 nan 0.000 0.274 29 P C 0.977 178.391 177.300 0.189 0.000 1.256 29 P CA -0.561 62.638 63.100 0.165 0.000 0.795 29 P CB 0.694 32.493 31.700 0.166 0.000 1.038 30 S N -1.190 114.569 115.700 0.098 0.000 2.547 30 S HA -0.118 4.352 4.470 0.001 0.000 0.235 30 S C 1.555 176.168 174.600 0.023 0.000 0.980 30 S CA 0.820 59.056 58.200 0.059 0.000 0.941 30 S CB -1.211 62.009 63.200 0.033 0.000 0.763 30 S HN 0.579 nan 8.310 nan 0.000 0.532 31 S N -0.511 115.189 115.700 -0.000 0.000 2.555 31 S HA 0.115 4.586 4.470 0.001 0.000 0.230 31 S C 0.020 174.443 174.600 -0.296 0.000 0.978 31 S CA -0.330 57.784 58.200 -0.144 0.000 0.934 31 S CB -0.718 62.363 63.200 -0.198 0.000 0.766 31 S HN 0.582 nan 8.310 nan 0.000 0.533 32 Y N 1.355 121.629 120.300 -0.044 0.000 2.323 32 Y HA 0.502 5.053 4.550 0.001 0.000 0.331 32 Y C 0.378 176.218 175.900 -0.100 0.000 1.092 32 Y CA -1.473 56.596 58.100 -0.053 0.000 1.150 32 Y CB 0.665 39.132 38.460 0.011 0.000 1.200 32 Y HN 0.094 nan 8.280 nan 0.000 0.472 33 I N 3.708 124.263 120.570 -0.025 0.000 2.312 33 I HA 0.086 4.257 4.170 0.001 0.000 0.291 33 I C 0.096 176.318 176.117 0.175 0.000 1.031 33 I CA -0.267 60.992 61.300 -0.068 0.000 1.293 33 I CB 1.049 38.851 38.000 -0.330 0.000 1.403 33 I HN 0.742 nan 8.210 nan 0.000 0.484 34 D N 4.252 124.725 120.400 0.121 0.000 2.355 34 D HA 0.042 4.683 4.640 0.001 0.000 0.206 34 D C 0.203 176.450 176.300 -0.088 0.000 1.010 34 D CA 0.764 54.827 54.000 0.106 0.000 0.875 34 D CB 0.482 41.294 40.800 0.019 0.000 0.966 34 D HN 0.741 nan 8.370 nan 0.000 0.512 35 N N -0.928 117.603 118.700 -0.283 0.000 3.046 35 N HA 0.407 5.147 4.740 0.001 0.000 0.243 35 N C -1.996 173.096 175.510 -0.697 0.000 1.452 35 N CA -0.962 51.609 53.050 -0.799 0.000 0.882 35 N CB 1.542 39.734 38.487 -0.490 0.000 1.425 35 N HN -0.129 nan 8.380 nan 0.000 0.517 36 L N -0.295 120.363 121.223 -0.941 0.000 2.438 36 L HA 0.745 5.086 4.340 0.001 0.000 0.270 36 L C -1.403 174.907 176.870 -0.933 0.000 0.972 36 L CA 0.129 54.416 54.840 -0.921 0.000 0.831 36 L CB 2.125 43.578 42.059 -1.011 0.000 1.273 36 L HN 0.813 nan 8.230 nan 0.000 0.405 37 T N 5.367 119.442 114.554 -0.799 0.000 2.807 37 T HA 0.580 4.930 4.350 0.001 0.000 0.279 37 T C -0.741 173.595 174.700 -0.605 0.000 0.993 37 T CA 0.041 61.771 62.100 -0.616 0.000 0.970 37 T CB 0.582 69.239 68.868 -0.351 0.000 0.950 37 T HN 0.314 nan 8.240 nan 0.000 0.441 38 F N 3.402 123.182 119.950 -0.283 0.000 2.427 38 F HA 0.330 4.857 4.527 0.000 0.000 0.346 38 F C -1.574 174.087 175.800 -0.231 0.000 1.120 38 F CA -2.632 55.208 58.000 -0.267 0.000 1.033 38 F CB 2.102 40.901 39.000 -0.334 0.000 1.126 38 F HN 0.418 nan 8.300 nan 0.000 0.462 39 P HA -0.132 nan 4.420 nan 0.000 0.219 39 P C -0.295 176.971 177.300 -0.056 0.000 1.150 39 P CA 1.227 64.306 63.100 -0.035 0.000 0.814 39 P CB 0.318 32.004 31.700 -0.022 0.000 0.787 40 K N 0.279 120.608 120.400 -0.117 0.000 2.803 40 K HA 0.261 4.581 4.320 0.001 0.000 0.229 40 K C -0.751 175.682 176.600 -0.277 0.000 1.084 40 K CA -0.507 55.707 56.287 -0.121 0.000 1.063 40 K CB 1.134 33.602 32.500 -0.054 0.000 1.254 40 K HN -0.211 nan 8.250 nan 0.000 0.551 41 V N 1.083 120.837 119.914 -0.266 0.000 2.953 41 V HA 0.443 4.563 4.120 0.001 0.000 0.304 41 V C 0.454 176.524 176.094 -0.041 0.000 1.073 41 V CA -0.894 61.192 62.300 -0.356 0.000 1.064 41 V CB 0.735 32.516 31.823 -0.070 0.000 1.047 41 V HN 0.509 nan 8.190 nan 0.000 0.478 42 L N 2.346 123.616 121.223 0.078 0.000 2.439 42 L HA 0.335 4.676 4.340 0.001 0.000 0.269 42 L C 1.071 178.119 176.870 0.296 0.000 1.179 42 L CA 0.268 55.219 54.840 0.185 0.000 0.828 42 L CB 0.856 43.010 42.059 0.158 0.000 1.106 42 L HN 0.917 nan 8.230 nan 0.000 0.467 43 T N -1.219 113.497 114.554 0.271 0.000 3.403 43 T HA 0.013 4.364 4.350 0.001 0.000 0.308 43 T C 0.893 175.683 174.700 0.150 0.000 0.952 43 T CA -0.327 61.910 62.100 0.228 0.000 0.970 43 T CB -0.046 68.910 68.868 0.146 0.000 1.189 43 T HN 0.769 nan 8.240 nan 0.000 0.528 44 D N 1.820 122.320 120.400 0.167 0.000 2.144 44 D HA -0.062 4.578 4.640 0.001 0.000 0.200 44 D C 0.998 177.285 176.300 -0.022 0.000 0.978 44 D CA 1.042 55.086 54.000 0.073 0.000 0.833 44 D CB 0.306 41.160 40.800 0.090 0.000 0.961 44 D HN 0.476 nan 8.370 nan 0.000 0.470 45 K N 0.476 120.788 120.400 -0.147 0.000 2.399 45 K HA 0.238 4.558 4.320 0.001 0.000 0.260 45 K C -0.627 175.713 176.600 -0.434 0.000 1.049 45 K CA -0.932 55.170 56.287 -0.307 0.000 0.890 45 K CB 1.492 33.769 32.500 -0.372 0.000 1.430 45 K HN -0.073 nan 8.250 nan 0.000 0.459 46 K N 1.753 121.954 120.400 -0.332 0.000 2.150 46 K HA 0.162 4.482 4.320 0.001 0.000 0.261 46 K C -1.042 175.416 176.600 -0.237 0.000 1.127 46 K CA -0.420 55.749 56.287 -0.196 0.000 0.989 46 K CB -0.689 31.755 32.500 -0.094 0.000 1.475 46 K HN 0.363 nan 8.250 nan 0.000 0.391 47 Y N 0.977 121.270 120.300 -0.012 0.000 2.397 47 Y HA 0.041 4.591 4.550 0.001 0.000 0.335 47 Y C 0.835 176.634 175.900 -0.169 0.000 1.213 47 Y CA 0.037 58.075 58.100 -0.102 0.000 1.391 47 Y CB 1.112 39.483 38.460 -0.148 0.000 1.293 47 Y HN 0.481 nan 8.280 nan 0.000 0.557 48 S N 0.653 116.320 115.700 -0.055 0.000 2.726 48 S HA 0.633 5.103 4.470 0.001 0.000 0.308 48 S C -1.678 172.787 174.600 -0.226 0.000 1.115 48 S CA -0.883 57.294 58.200 -0.038 0.000 0.965 48 S CB 1.025 64.275 63.200 0.083 0.000 1.145 48 S HN 0.435 nan 8.310 nan 0.000 0.532 49 Y N 0.422 120.979 120.300 0.429 0.000 2.406 49 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 49 Y C 0.142 176.320 175.900 0.464 0.000 0.975 49 Y CA -0.798 57.561 58.100 0.432 0.000 1.056 49 Y CB 1.304 40.029 38.460 0.441 0.000 1.210 49 Y HN 0.448 nan 8.280 nan 0.000 0.448 50 R N 2.249 123.055 120.500 0.510 0.000 2.368 50 R HA 0.786 5.126 4.340 0.001 0.000 0.302 50 R C -1.764 174.741 176.300 0.342 0.000 1.002 50 R CA -0.576 55.773 56.100 0.415 0.000 0.929 50 R CB 1.117 31.577 30.300 0.267 0.000 1.073 50 R HN 0.588 nan 8.270 nan 0.000 0.464 51 V N 5.043 125.040 119.914 0.138 0.000 2.448 51 V HA 0.399 4.519 4.120 0.001 0.000 0.295 51 V C -0.664 175.444 176.094 0.023 0.000 1.025 51 V CA -0.717 61.536 62.300 -0.078 0.000 0.859 51 V CB 1.928 33.376 31.823 -0.624 0.000 0.988 51 V HN 0.519 nan 8.190 nan 0.000 0.431 52 V N 5.462 125.419 119.914 0.072 0.000 2.531 52 V HA 0.530 4.650 4.120 0.001 0.000 0.301 52 V C -0.471 175.633 176.094 0.016 0.000 1.034 52 V CA -0.610 61.742 62.300 0.086 0.000 0.865 52 V CB 2.100 34.046 31.823 0.205 0.000 0.995 52 V HN 0.580 nan 8.190 nan 0.000 0.424 53 V N 4.291 124.201 119.914 -0.007 0.000 2.378 53 V HA 0.419 4.539 4.120 0.001 0.000 0.288 53 V C 0.641 176.734 176.094 -0.003 0.000 1.016 53 V CA -0.650 61.630 62.300 -0.032 0.000 0.840 53 V CB 1.021 32.809 31.823 -0.058 0.000 0.994 53 V HN 1.049 nan 8.190 nan 0.000 0.431 54 N N 4.013 122.714 118.700 0.001 0.000 2.710 54 N HA -0.264 4.477 4.740 0.001 0.000 0.249 54 N C 1.173 176.692 175.510 0.016 0.000 1.059 54 N CA 0.560 53.614 53.050 0.006 0.000 0.720 54 N CB -0.598 37.888 38.487 -0.001 0.000 0.983 54 N HN 1.348 nan 8.380 nan 0.000 0.544 55 G N -1.082 107.736 108.800 0.030 0.000 2.199 55 G HA2 -0.333 3.628 3.960 0.001 0.000 0.254 55 G HA3 -0.333 3.628 3.960 0.001 0.000 0.254 55 G C 0.049 174.967 174.900 0.029 0.000 0.982 55 G CA 0.391 45.511 45.100 0.034 0.000 0.632 55 G HN 0.578 nan 8.290 nan 0.000 0.529 56 S N 0.734 116.449 115.700 0.026 0.000 2.465 56 S HA 0.464 4.934 4.470 0.001 0.000 0.279 56 S C -0.243 174.380 174.600 0.039 0.000 1.201 56 S CA -0.030 58.187 58.200 0.028 0.000 1.053 56 S CB 1.067 64.282 63.200 0.025 0.000 0.953 56 S HN 0.373 nan 8.310 nan 0.000 0.488 57 D N 4.329 124.753 120.400 0.041 0.000 2.325 57 D HA 0.140 4.780 4.640 0.001 0.000 0.251 57 D C 0.802 177.155 176.300 0.087 0.000 1.196 57 D CA -0.094 53.939 54.000 0.056 0.000 0.866 57 D CB 0.478 41.296 40.800 0.031 0.000 1.101 57 D HN 0.570 nan 8.370 nan 0.000 0.476 58 L N 3.223 124.522 121.223 0.126 0.000 2.592 58 L HA 0.325 4.666 4.340 0.001 0.000 0.227 58 L C 1.427 178.478 176.870 0.301 0.000 1.127 58 L CA 0.119 55.079 54.840 0.200 0.000 0.884 58 L CB -0.854 41.336 42.059 0.218 0.000 1.065 58 L HN 0.690 nan 8.230 nan 0.000 0.457 59 G N 0.220 109.171 108.800 0.250 0.000 2.627 59 G HA2 -0.162 3.798 3.960 0.001 0.000 0.214 59 G HA3 -0.162 3.798 3.960 0.001 0.000 0.214 59 G C -0.870 174.257 174.900 0.378 0.000 1.331 59 G CA -0.616 44.629 45.100 0.242 0.000 0.891 59 G HN -0.130 nan 8.290 nan 0.000 0.539 60 V N 1.167 121.247 119.914 0.276 0.000 2.656 60 V HA 0.806 4.927 4.120 0.001 0.000 0.307 60 V C -0.411 175.797 176.094 0.191 0.000 1.051 60 V CA -0.702 61.786 62.300 0.312 0.000 0.893 60 V CB 1.773 33.708 31.823 0.187 0.000 0.999 60 V HN 0.839 nan 8.190 nan 0.000 0.426 61 E N 1.864 122.234 120.200 0.284 0.000 2.383 61 E HA 0.499 4.850 4.350 0.001 0.000 0.275 61 E C -0.143 176.581 176.600 0.206 0.000 0.918 61 E CA -0.233 56.208 56.400 0.068 0.000 0.764 61 E CB 2.323 31.893 29.700 -0.218 0.000 1.252 61 E HN 0.682 nan 8.360 nan 0.000 0.449 62 S N -0.839 114.801 115.700 -0.099 0.000 2.728 62 S HA -0.005 4.466 4.470 0.001 0.000 0.257 62 S C 0.278 174.701 174.600 -0.295 0.000 1.060 62 S CA -0.346 57.841 58.200 -0.021 0.000 1.126 62 S CB -0.523 62.689 63.200 0.020 0.000 1.099 62 S HN 0.537 nan 8.310 nan 0.000 0.617 63 N N 0.986 119.278 118.700 -0.680 0.000 3.124 63 N HA 0.380 5.120 4.740 0.001 0.000 0.284 63 N C -1.451 173.646 175.510 -0.688 0.000 1.209 63 N CA -0.559 52.183 53.050 -0.514 0.000 1.149 63 N CB -0.232 38.050 38.487 -0.341 0.000 1.434 63 N HN 0.145 nan 8.380 nan 0.000 0.529 64 F N 0.771 120.781 119.950 0.099 0.000 2.539 64 F HA 0.505 5.033 4.527 0.001 0.000 0.318 64 F C 0.344 176.190 175.800 0.076 0.000 1.135 64 F CA -1.515 56.533 58.000 0.079 0.000 0.915 64 F CB 1.380 40.443 39.000 0.104 0.000 1.176 64 F HN 0.261 nan 8.300 nan 0.000 0.440 65 A N 2.311 125.247 122.820 0.192 0.000 2.531 65 A HA 0.494 4.815 4.320 0.001 0.000 0.236 65 A C -0.357 177.303 177.584 0.127 0.000 1.062 65 A CA -0.233 51.875 52.037 0.119 0.000 0.760 65 A CB 0.112 19.157 19.000 0.075 0.000 0.995 65 A HN 0.582 nan 8.150 nan 0.000 0.501 66 V N 3.224 123.201 119.914 0.105 0.000 2.394 66 V HA 0.407 4.528 4.120 0.001 0.000 0.282 66 V C 0.854 176.982 176.094 0.057 0.000 1.031 66 V CA -0.018 62.337 62.300 0.093 0.000 0.881 66 V CB 1.305 33.192 31.823 0.106 0.000 0.982 66 V HN 1.096 nan 8.190 nan 0.000 0.451 67 T N 3.049 117.626 114.554 0.039 0.000 2.904 67 T HA 0.294 4.645 4.350 0.001 0.000 0.290 67 T C -1.677 173.036 174.700 0.021 0.000 1.018 67 T CA -1.703 60.411 62.100 0.023 0.000 1.075 67 T CB 1.259 70.132 68.868 0.009 0.000 0.986 67 T HN 0.425 nan 8.240 nan 0.000 0.523 68 P HA -0.144 nan 4.420 nan 0.000 0.218 68 P C 1.716 179.022 177.300 0.011 0.000 1.146 68 P CA 1.283 64.392 63.100 0.014 0.000 0.813 68 P CB -0.142 31.564 31.700 0.010 0.000 0.778 69 S N -2.277 113.426 115.700 0.006 0.000 2.481 69 S HA 0.134 4.604 4.470 0.001 0.000 0.231 69 S C 1.718 176.318 174.600 0.000 0.000 0.996 69 S CA 0.857 59.057 58.200 0.000 0.000 0.942 69 S CB -1.045 62.152 63.200 -0.005 0.000 0.768 69 S HN 0.304 nan 8.310 nan 0.000 0.520 70 G N 0.089 108.893 108.800 0.007 0.000 2.184 70 G HA2 -0.033 3.928 3.960 0.001 0.000 0.206 70 G HA3 -0.033 3.928 3.960 0.001 0.000 0.206 70 G C 0.318 175.217 174.900 -0.001 0.000 0.995 70 G CA -0.299 44.806 45.100 0.008 0.000 0.651 70 G HN 1.019 nan 8.290 nan 0.000 0.511 71 G N -0.615 108.183 108.800 -0.004 0.000 2.503 71 G HA2 0.566 4.527 3.960 0.001 0.000 0.257 71 G HA3 0.566 4.527 3.960 0.001 0.000 0.257 71 G C -0.292 174.613 174.900 0.008 0.000 1.214 71 G CA 0.463 45.554 45.100 -0.015 0.000 0.839 71 G HN 0.625 nan 8.290 nan 0.000 0.559 72 Q N -0.372 119.425 119.800 -0.005 0.000 2.284 72 Q HA 0.434 4.774 4.340 0.001 0.000 0.269 72 Q C -1.313 174.597 176.000 -0.149 0.000 1.026 72 Q CA -0.550 55.258 55.803 0.009 0.000 0.831 72 Q CB 1.923 30.744 28.738 0.138 0.000 1.322 72 Q HN 0.469 nan 8.270 nan 0.000 0.419 73 T N 4.532 118.979 114.554 -0.178 0.000 2.770 73 T HA 0.477 4.827 4.350 0.001 0.000 0.283 73 T C -0.158 174.208 174.700 -0.557 0.000 0.988 73 T CA -0.353 61.532 62.100 -0.359 0.000 0.957 73 T CB 0.299 69.018 68.868 -0.249 0.000 0.930 73 T HN 0.465 nan 8.240 nan 0.000 0.443 74 I N 4.137 124.172 120.570 -0.892 0.000 2.322 74 I HA 0.208 4.379 4.170 0.001 0.000 0.292 74 I C 0.500 176.018 176.117 -0.998 0.000 1.060 74 I CA -0.582 59.913 61.300 -1.342 0.000 1.309 74 I CB 0.416 37.751 38.000 -1.108 0.000 1.415 74 I HN 0.440 nan 8.210 nan 0.000 0.492 75 N N 6.325 124.635 118.700 -0.649 0.000 2.437 75 N HA 0.168 4.908 4.740 0.001 0.000 0.243 75 N C 0.413 175.992 175.510 0.115 0.000 1.041 75 N CA -0.185 52.734 53.050 -0.217 0.000 0.940 75 N CB 0.460 38.979 38.487 0.054 0.000 1.133 75 N HN 0.273 nan 8.380 nan 0.000 0.506 76 F N 2.358 122.374 119.950 0.109 0.000 2.451 76 F HA -0.012 4.516 4.527 0.001 0.000 0.299 76 F C 1.641 177.594 175.800 0.256 0.000 1.101 76 F CA 0.171 58.292 58.000 0.201 0.000 1.436 76 F CB -0.387 38.647 39.000 0.057 0.000 1.074 76 F HN 0.447 nan 8.300 nan 0.000 0.553 77 L N -0.295 121.110 121.223 0.304 0.000 2.191 77 L HA -0.196 4.145 4.340 0.001 0.000 0.212 77 L C 2.197 179.187 176.870 0.201 0.000 1.103 77 L CA 1.542 56.501 54.840 0.197 0.000 0.769 77 L CB -1.194 40.911 42.059 0.078 0.000 0.908 77 L HN 0.216 nan 8.230 nan 0.000 0.438 78 Q N -2.262 117.690 119.800 0.253 0.000 2.369 78 Q HA -0.114 4.226 4.340 0.001 0.000 0.206 78 Q C 1.492 177.543 176.000 0.085 0.000 0.963 78 Q CA 1.118 57.002 55.803 0.137 0.000 0.894 78 Q CB 0.030 28.842 28.738 0.123 0.000 0.965 78 Q HN 0.557 nan 8.270 nan 0.000 0.475 79 Y N -1.187 119.244 120.300 0.219 0.000 2.507 79 Y HA 0.142 4.692 4.550 0.001 0.000 0.263 79 Y C 1.259 177.247 175.900 0.146 0.000 1.093 79 Y CA 0.086 58.301 58.100 0.192 0.000 1.285 79 Y CB 0.628 39.225 38.460 0.227 0.000 1.115 79 Y HN 0.025 nan 8.280 nan 0.000 0.533 80 N N 0.972 119.861 118.700 0.314 0.000 2.541 80 N HA 0.037 4.778 4.740 0.001 0.000 0.297 80 N C -0.683 174.962 175.510 0.224 0.000 1.503 80 N CA 0.102 53.294 53.050 0.237 0.000 0.919 80 N CB 0.086 38.711 38.487 0.231 0.000 1.305 80 N HN -0.125 nan 8.380 nan 0.000 0.501 81 K N -0.054 120.453 120.400 0.179 0.000 3.071 81 K HA -0.190 4.131 4.320 0.001 0.000 0.265 81 K C 0.718 177.399 176.600 0.135 0.000 1.060 81 K CA 1.014 57.395 56.287 0.158 0.000 0.767 81 K CB -2.266 30.342 32.500 0.180 0.000 1.241 81 K HN 0.676 nan 8.250 nan 0.000 0.486 82 G N -1.881 106.955 108.800 0.058 0.000 2.159 82 G HA2 -0.354 3.606 3.960 0.001 0.000 0.256 82 G HA3 -0.354 3.606 3.960 0.001 0.000 0.256 82 G C -0.212 174.511 174.900 -0.296 0.000 0.977 82 G CA 0.530 45.560 45.100 -0.117 0.000 0.652 82 G HN 0.334 nan 8.290 nan 0.000 0.531 83 Y N -0.083 120.222 120.300 0.008 0.000 2.524 83 Y HA 0.624 5.175 4.550 0.001 0.000 0.344 83 Y C 1.185 177.097 175.900 0.021 0.000 1.012 83 Y CA -0.107 57.962 58.100 -0.053 0.000 1.068 83 Y CB 1.596 40.001 38.460 -0.092 0.000 1.249 83 Y HN 0.260 nan 8.280 nan 0.000 0.468 84 G N 0.454 109.352 108.800 0.163 0.000 2.516 84 G HA2 0.446 4.406 3.960 0.001 0.000 0.276 84 G HA3 0.446 4.406 3.960 0.001 0.000 0.276 84 G C -1.135 173.954 174.900 0.315 0.000 1.390 84 G CA -0.494 44.751 45.100 0.241 0.000 1.050 84 G HN 0.407 nan 8.290 nan 0.000 0.519 85 V N 0.384 120.465 119.914 0.279 0.000 2.459 85 V HA 0.593 4.713 4.120 0.001 0.000 0.295 85 V C 0.762 176.903 176.094 0.078 0.000 1.029 85 V CA -0.790 61.603 62.300 0.155 0.000 0.874 85 V CB 1.058 32.850 31.823 -0.051 0.000 0.985 85 V HN 1.048 nan 8.190 nan 0.000 0.438 86 A N 2.956 125.769 122.820 -0.011 0.000 2.540 86 A HA 0.159 4.479 4.320 0.001 0.000 0.239 86 A C 1.187 178.646 177.584 -0.207 0.000 1.061 86 A CA 0.288 52.142 52.037 -0.305 0.000 0.758 86 A CB -0.023 18.825 19.000 -0.253 0.000 0.991 86 A HN 1.054 nan 8.150 nan 0.000 0.502 87 D N 1.755 122.011 120.400 -0.240 0.000 2.392 87 D HA -0.130 4.510 4.640 0.001 0.000 0.228 87 D C 1.201 177.586 176.300 0.141 0.000 1.003 87 D CA 1.391 55.333 54.000 -0.097 0.000 0.917 87 D CB -0.739 39.997 40.800 -0.106 0.000 0.890 87 D HN 0.512 nan 8.370 nan 0.000 0.532 88 T N -3.476 111.084 114.554 0.010 0.000 3.129 88 T HA 0.093 4.443 4.350 0.001 0.000 0.251 88 T C 0.806 175.518 174.700 0.020 0.000 1.117 88 T CA -0.183 61.928 62.100 0.017 0.000 1.034 88 T CB 0.119 68.967 68.868 -0.033 0.000 0.968 88 T HN 0.016 nan 8.240 nan 0.000 0.526 89 K N 1.369 121.788 120.400 0.031 0.000 2.123 89 K HA 0.487 4.807 4.320 0.001 0.000 0.248 89 K C -0.565 176.075 176.600 0.066 0.000 0.969 89 K CA -0.662 55.636 56.287 0.019 0.000 0.882 89 K CB 1.213 33.706 32.500 -0.012 0.000 1.080 89 K HN -0.053 nan 8.250 nan 0.000 0.441 90 T N 2.163 116.729 114.554 0.020 0.000 2.780 90 T HA 0.351 4.702 4.350 0.001 0.000 0.294 90 T C 0.129 174.832 174.700 0.004 0.000 0.949 90 T CA -0.357 61.751 62.100 0.012 0.000 1.074 90 T CB 0.063 68.921 68.868 -0.016 0.000 0.910 90 T HN 0.295 nan 8.240 nan 0.000 0.501 91 I N 3.648 124.225 120.570 0.011 0.000 2.362 91 I HA 0.321 4.491 4.170 0.001 0.000 0.289 91 I C 0.176 176.308 176.117 0.024 0.000 0.994 91 I CA -0.746 60.523 61.300 -0.052 0.000 1.158 91 I CB 1.510 39.411 38.000 -0.166 0.000 1.315 91 I HN 0.419 nan 8.210 nan 0.000 0.451 92 Q N 5.057 124.871 119.800 0.023 0.000 2.293 92 Q HA 0.639 4.979 4.340 0.001 0.000 0.261 92 Q C -1.159 174.848 176.000 0.012 0.000 0.960 92 Q CA -0.741 55.062 55.803 0.000 0.000 0.882 92 Q CB 3.192 31.942 28.738 0.021 0.000 1.275 92 Q HN 0.432 nan 8.270 nan 0.000 0.445 93 V N 3.302 123.184 119.914 -0.054 0.000 2.540 93 V HA 0.515 4.636 4.120 0.001 0.000 0.302 93 V C -0.997 175.052 176.094 -0.076 0.000 1.035 93 V CA -0.692 61.658 62.300 0.084 0.000 0.873 93 V CB 0.971 32.913 31.823 0.199 0.000 0.992 93 V HN 0.586 nan 8.190 nan 0.000 0.428 94 F N 2.745 122.833 119.950 0.229 0.000 2.482 94 F HA 0.568 5.096 4.527 0.001 0.000 0.331 94 F C 0.118 176.069 175.800 0.252 0.000 1.115 94 F CA -0.876 57.241 58.000 0.195 0.000 0.955 94 F CB 2.001 41.072 39.000 0.118 0.000 1.136 94 F HN 0.300 nan 8.300 nan 0.000 0.452 95 V N 5.182 125.300 119.914 0.340 0.000 2.530 95 V HA 0.509 4.629 4.120 0.001 0.000 0.282 95 V C -0.771 175.432 176.094 0.182 0.000 1.048 95 V CA -0.278 62.124 62.300 0.170 0.000 0.997 95 V CB 1.175 32.990 31.823 -0.014 0.000 0.987 95 V HN 0.532 nan 8.190 nan 0.000 0.477 96 V N 8.286 128.268 119.914 0.114 0.000 2.417 96 V HA 0.450 4.570 4.120 0.001 0.000 0.291 96 V C 0.073 176.253 176.094 0.142 0.000 1.024 96 V CA -0.787 61.583 62.300 0.116 0.000 0.861 96 V CB 1.560 33.440 31.823 0.095 0.000 0.985 96 V HN 0.664 nan 8.190 nan 0.000 0.436 97 I N 7.670 128.330 120.570 0.150 0.000 2.441 97 I HA 0.295 4.466 4.170 0.001 0.000 0.287 97 I C -1.832 174.316 176.117 0.052 0.000 1.049 97 I CA -2.425 58.969 61.300 0.156 0.000 1.381 97 I CB 0.978 39.087 38.000 0.183 0.000 1.409 97 I HN 0.400 nan 8.210 nan 0.000 0.523 98 P HA 0.095 nan 4.420 nan 0.000 0.274 98 P C -0.375 176.910 177.300 -0.026 0.000 1.246 98 P CA -0.037 63.039 63.100 -0.039 0.000 0.795 98 P CB 0.516 32.155 31.700 -0.101 0.000 1.006 99 D N -1.311 119.076 120.400 -0.023 0.000 2.723 99 D HA -0.124 4.517 4.640 0.001 0.000 0.236 99 D C 0.304 176.600 176.300 -0.006 0.000 1.138 99 D CA 1.153 55.143 54.000 -0.017 0.000 0.676 99 D CB -1.949 38.838 40.800 -0.022 0.000 1.069 99 D HN 0.431 nan 8.370 nan 0.000 0.430 100 T N -1.881 112.671 114.554 -0.003 0.000 3.186 100 T HA 0.371 4.721 4.350 0.001 0.000 0.292 100 T C 1.103 175.799 174.700 -0.006 0.000 0.915 100 T CA 1.023 63.122 62.100 -0.000 0.000 0.902 100 T CB 0.433 69.306 68.868 0.009 0.000 1.192 100 T HN 0.555 nan 8.240 nan 0.000 0.563 101 G N 3.033 111.830 108.800 -0.006 0.000 2.198 101 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 101 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 101 G C 0.379 175.273 174.900 -0.009 0.000 1.025 101 G CA 0.406 45.501 45.100 -0.008 0.000 0.769 101 G HN 0.537 nan 8.290 nan 0.000 0.507 102 N N -1.917 116.779 118.700 -0.005 0.000 2.753 102 N HA -0.254 4.487 4.740 0.001 0.000 0.251 102 N C 1.644 177.135 175.510 -0.033 0.000 1.097 102 N CA 2.086 55.133 53.050 -0.006 0.000 0.786 102 N CB -1.604 36.885 38.487 0.003 0.000 1.137 102 N HN 1.347 nan 8.380 nan 0.000 0.566 103 S N -1.351 114.327 115.700 -0.038 0.000 2.458 103 S HA -0.016 4.454 4.470 0.001 0.000 0.223 103 S C 0.649 175.194 174.600 -0.091 0.000 1.019 103 S CA 0.207 58.372 58.200 -0.059 0.000 0.937 103 S CB 0.637 63.811 63.200 -0.042 0.000 0.788 103 S HN 0.437 nan 8.310 nan 0.000 0.511 104 E N 2.140 122.292 120.200 -0.079 0.000 2.081 104 E HA 0.301 4.651 4.350 0.001 0.000 0.281 104 E C -0.603 175.883 176.600 -0.190 0.000 0.986 104 E CA -0.378 55.938 56.400 -0.140 0.000 0.796 104 E CB 0.577 30.255 29.700 -0.037 0.000 1.085 104 E HN 0.647 nan 8.360 nan 0.000 0.398 105 E N 3.418 123.381 120.200 -0.395 0.000 2.413 105 E HA 0.364 4.715 4.350 0.001 0.000 0.277 105 E C -1.571 174.720 176.600 -0.516 0.000 0.958 105 E CA -0.862 55.375 56.400 -0.272 0.000 0.779 105 E CB 1.159 30.807 29.700 -0.086 0.000 1.278 105 E HN 0.327 nan 8.360 nan 0.000 0.456 106 Y N 0.770 121.183 120.300 0.189 0.000 2.457 106 Y HA 0.359 4.909 4.550 0.001 0.000 0.343 106 Y C -0.250 175.752 175.900 0.170 0.000 0.994 106 Y CA -1.202 56.990 58.100 0.154 0.000 1.031 106 Y CB 1.720 40.175 38.460 -0.009 0.000 1.246 106 Y HN 0.614 nan 8.280 nan 0.000 0.449 107 I N 3.546 124.241 120.570 0.207 0.000 2.752 107 I HA -0.030 4.140 4.170 0.001 0.000 0.289 107 I C 0.248 176.288 176.117 -0.128 0.000 1.197 107 I CA 0.777 61.928 61.300 -0.249 0.000 1.432 107 I CB 0.366 38.207 38.000 -0.266 0.000 1.359 107 I HN 0.758 nan 8.210 nan 0.000 0.571 108 I N 6.598 127.084 120.570 -0.139 0.000 4.526 108 I HA 0.579 4.750 4.170 0.001 0.000 0.330 108 I C 0.076 176.227 176.117 0.056 0.000 1.323 108 I CA 0.497 61.743 61.300 -0.090 0.000 1.218 108 I CB 0.125 38.064 38.000 -0.102 0.000 1.233 108 I HN 0.682 nan 8.210 nan 0.000 0.430 109 A N 0.429 123.303 122.820 0.090 0.000 2.594 109 A HA 0.720 5.040 4.320 0.001 0.000 0.296 109 A C -1.178 176.565 177.584 0.265 0.000 1.061 109 A CA -0.520 51.659 52.037 0.237 0.000 0.689 109 A CB 1.047 20.203 19.000 0.259 0.000 1.280 109 A HN 0.102 nan 8.150 nan 0.000 0.406 110 E N 1.734 122.164 120.200 0.383 0.000 2.278 110 E HA 0.355 4.705 4.350 0.001 0.000 0.272 110 E C -1.640 175.078 176.600 0.195 0.000 0.890 110 E CA -0.478 56.069 56.400 0.246 0.000 0.770 110 E CB 1.373 31.105 29.700 0.053 0.000 1.212 110 E HN 0.760 nan 8.360 nan 0.000 0.415 111 W N 6.514 127.641 121.300 -0.288 0.000 2.349 111 W HA 0.470 5.131 4.660 0.001 0.000 0.309 111 W C -1.394 174.909 176.519 -0.360 0.000 1.083 111 W CA -0.612 56.321 57.345 -0.687 0.000 1.224 111 W CB 1.132 29.839 29.460 -1.254 0.000 1.256 111 W HN 0.495 nan 8.180 nan 0.000 0.461 112 K N 6.411 126.232 120.400 -0.964 0.000 2.716 112 K HA 0.125 4.445 4.320 0.001 0.000 0.249 112 K C -0.658 175.464 176.600 -0.797 0.000 1.004 112 K CA -0.514 55.383 56.287 -0.649 0.000 0.968 112 K CB 1.430 33.739 32.500 -0.318 0.000 1.214 112 K HN 0.507 nan 8.250 nan 0.000 0.476 113 K N 2.270 122.226 120.400 -0.739 0.000 2.436 113 K HA 0.270 4.591 4.320 0.001 0.000 0.275 113 K C -0.231 176.184 176.600 -0.307 0.000 0.999 113 K CA 1.037 57.011 56.287 -0.523 0.000 0.980 113 K CB 0.778 33.188 32.500 -0.150 0.000 0.919 113 K HN 0.865 nan 8.250 nan 0.000 0.484 114 T N 0.000 114.399 114.554 -0.258 0.000 3.816 114 T HA 0.000 4.350 4.350 0.001 0.000 0.228 114 T CA 0.000 62.002 62.100 -0.163 0.000 1.349 114 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 114 T HN 0.000 nan 8.240 nan 0.000 0.658