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 2wkb_1_F DATA FIRST_RESID 1 DATA SEQUENCE PXCELITNIS IPDDKAQNTL SEIEDAISNI LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSLLADKI TKILSNHLSV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 4 E N 4.340 124.446 120.200 -0.156 0.000 2.187 4 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 4 E C -1.192 175.310 176.600 -0.164 0.000 0.896 4 E CA -0.945 55.382 56.400 -0.121 0.000 0.766 4 E CB 2.159 31.798 29.700 -0.101 0.000 1.142 4 E HN 0.529 nan 8.360 nan 0.000 0.408 5 L N 4.319 125.501 121.223 -0.068 0.000 2.262 5 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 5 L C -1.393 175.498 176.870 0.034 0.000 1.035 5 L CA -0.455 54.364 54.840 -0.035 0.000 0.820 5 L CB 0.582 42.671 42.059 0.051 0.000 1.204 5 L HN 0.631 nan 8.230 nan 0.000 0.424 6 I N 4.945 125.530 120.570 0.025 0.000 2.330 6 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 6 I C 0.131 176.336 176.117 0.146 0.000 1.001 6 I CA -0.124 61.239 61.300 0.105 0.000 1.193 6 I CB 1.577 39.708 38.000 0.219 0.000 1.345 6 I HN 0.654 nan 8.210 nan 0.000 0.461 7 T N 3.156 117.800 114.554 0.149 0.000 2.923 7 T HA 0.246 4.596 4.350 -0.000 0.000 0.311 7 T C 0.147 174.991 174.700 0.239 0.000 1.183 7 T CA -0.787 61.434 62.100 0.202 0.000 1.020 7 T CB 1.095 70.104 68.868 0.235 0.000 1.165 7 T HN 0.667 nan 8.240 nan 0.000 0.482 8 N N 3.056 121.905 118.700 0.248 0.000 2.322 8 N HA 0.184 4.924 4.740 -0.000 0.000 0.194 8 N C 0.090 175.844 175.510 0.408 0.000 1.126 8 N CA -0.059 53.128 53.050 0.228 0.000 0.845 8 N CB -0.374 38.213 38.487 0.166 0.000 0.976 8 N HN 0.576 nan 8.380 nan 0.000 0.475 9 I N 0.329 121.140 120.570 0.401 0.000 2.365 9 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 9 I C 0.250 176.538 176.117 0.284 0.000 1.004 9 I CA -0.775 60.712 61.300 0.312 0.000 1.311 9 I CB 1.369 39.481 38.000 0.187 0.000 1.401 9 I HN 0.005 nan 8.210 nan 0.000 0.491 10 S N 7.786 123.516 115.700 0.049 0.000 2.457 10 S HA 0.708 5.178 4.470 -0.000 0.000 0.289 10 S C -0.521 173.983 174.600 -0.161 0.000 1.163 10 S CA -0.571 57.425 58.200 -0.340 0.000 1.078 10 S CB 0.167 63.119 63.200 -0.412 0.000 0.987 10 S HN 0.483 nan 8.310 nan 0.000 0.482 11 I N 1.965 122.433 120.570 -0.172 0.000 2.865 11 I HA 0.717 4.887 4.170 -0.000 0.000 0.302 11 I C -2.840 173.179 176.117 -0.163 0.000 1.140 11 I CA -2.860 58.327 61.300 -0.189 0.000 1.021 11 I CB 1.696 39.541 38.000 -0.258 0.000 1.233 11 I HN 0.339 nan 8.210 nan 0.000 0.427 12 P HA 0.202 nan 4.420 nan 0.000 0.272 12 P C -0.301 176.955 177.300 -0.075 0.000 1.230 12 P CA -0.083 62.971 63.100 -0.076 0.000 0.788 12 P CB 0.576 32.238 31.700 -0.063 0.000 0.949 13 D N 0.408 120.793 120.400 -0.025 0.000 2.104 13 D HA -0.167 4.472 4.640 -0.000 0.000 0.194 13 D C 1.195 177.481 176.300 -0.024 0.000 0.994 13 D CA 1.510 55.509 54.000 -0.000 0.000 0.830 13 D CB -0.399 40.413 40.800 0.020 0.000 0.959 13 D HN 0.402 nan 8.370 nan 0.000 0.452 14 D N 0.163 120.544 120.400 -0.031 0.000 2.117 14 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 14 D C 1.929 178.200 176.300 -0.049 0.000 0.987 14 D CA 0.827 54.808 54.000 -0.032 0.000 0.829 14 D CB -0.136 40.645 40.800 -0.032 0.000 0.961 14 D HN 0.249 nan 8.370 nan 0.000 0.460 15 K N 0.569 120.925 120.400 -0.073 0.000 2.103 15 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 15 K C 1.982 178.522 176.600 -0.100 0.000 1.052 15 K CA 1.065 57.299 56.287 -0.088 0.000 0.945 15 K CB 0.013 32.447 32.500 -0.111 0.000 0.722 15 K HN 0.003 nan 8.250 nan 0.000 0.443 16 A N 1.118 123.838 122.820 -0.167 0.000 1.883 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 16 A C 2.109 179.643 177.584 -0.084 0.000 1.186 16 A CA 1.415 53.310 52.037 -0.237 0.000 0.624 16 A CB -0.587 18.240 19.000 -0.288 0.000 0.822 16 A HN 0.357 nan 8.150 nan 0.000 0.444 17 Q N 0.123 119.902 119.800 -0.035 0.000 2.084 17 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 17 Q C 1.867 177.863 176.000 -0.006 0.000 0.978 17 Q CA 1.604 57.404 55.803 -0.006 0.000 0.844 17 Q CB -0.597 28.141 28.738 0.000 0.000 0.898 17 Q HN 0.690 nan 8.270 nan 0.000 0.426 18 N N -0.175 118.522 118.700 -0.006 0.000 2.120 18 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 18 N C 1.772 177.317 175.510 0.058 0.000 1.024 18 N CA 1.544 54.606 53.050 0.021 0.000 0.852 18 N CB -0.485 38.009 38.487 0.011 0.000 1.003 18 N HN 0.229 nan 8.380 nan 0.000 0.424 19 T N 1.987 116.578 114.554 0.061 0.000 2.708 19 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 19 T C 2.125 176.792 174.700 -0.056 0.000 1.037 19 T CA 0.720 62.829 62.100 0.015 0.000 1.146 19 T CB -0.269 68.590 68.868 -0.016 0.000 0.865 19 T HN 0.145 nan 8.240 nan 0.000 0.435 20 L N 0.802 122.004 121.223 -0.036 0.000 2.141 20 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 20 L C 2.867 179.718 176.870 -0.031 0.000 1.094 20 L CA 0.936 55.757 54.840 -0.032 0.000 0.763 20 L CB -0.609 41.448 42.059 -0.003 0.000 0.908 20 L HN 0.275 nan 8.230 nan 0.000 0.437 21 S N -0.152 115.538 115.700 -0.017 0.000 2.368 21 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 21 S C 1.853 176.440 174.600 -0.021 0.000 1.029 21 S CA 1.346 59.537 58.200 -0.015 0.000 0.988 21 S CB -0.066 63.131 63.200 -0.005 0.000 0.838 21 S HN 0.433 nan 8.310 nan 0.000 0.462 22 E N 0.304 120.493 120.200 -0.019 0.000 2.077 22 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 22 E C 2.022 178.585 176.600 -0.061 0.000 0.989 22 E CA 1.423 57.803 56.400 -0.033 0.000 0.800 22 E CB -0.243 29.436 29.700 -0.035 0.000 0.746 22 E HN 0.574 nan 8.360 nan 0.000 0.452 23 I N 1.193 121.714 120.570 -0.081 0.000 2.252 23 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 23 I C 2.141 178.223 176.117 -0.058 0.000 1.102 23 I CA 1.194 62.444 61.300 -0.083 0.000 1.385 23 I CB -0.197 37.743 38.000 -0.100 0.000 1.064 23 I HN 0.078 nan 8.210 nan 0.000 0.414 24 E N 0.726 120.898 120.200 -0.047 0.000 2.110 24 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 24 E C 1.672 178.252 176.600 -0.033 0.000 0.988 24 E CA 1.319 57.696 56.400 -0.038 0.000 0.804 24 E CB -0.090 29.590 29.700 -0.034 0.000 0.745 24 E HN 0.451 nan 8.360 nan 0.000 0.458 25 D N 0.532 120.913 120.400 -0.032 0.000 2.117 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 25 D C 1.901 178.186 176.300 -0.025 0.000 0.987 25 D CA 1.299 55.283 54.000 -0.027 0.000 0.829 25 D CB -0.277 40.510 40.800 -0.022 0.000 0.961 25 D HN 0.178 nan 8.370 nan 0.000 0.460 26 A N 0.723 123.525 122.820 -0.030 0.000 1.902 26 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 26 A C 2.379 179.954 177.584 -0.016 0.000 1.181 26 A CA 0.901 52.922 52.037 -0.025 0.000 0.623 26 A CB -0.727 18.251 19.000 -0.037 0.000 0.818 26 A HN 0.192 nan 8.150 nan 0.000 0.443 27 I N -0.684 119.876 120.570 -0.016 0.000 2.226 27 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 27 I C 2.856 178.970 176.117 -0.004 0.000 1.100 27 I CA 1.567 62.866 61.300 -0.001 0.000 1.374 27 I CB -0.251 37.746 38.000 -0.004 0.000 1.057 27 I HN 0.421 nan 8.210 nan 0.000 0.413 28 S N 0.958 116.650 115.700 -0.014 0.000 2.355 28 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 28 S C 1.918 176.510 174.600 -0.014 0.000 1.031 28 S CA 1.646 59.836 58.200 -0.016 0.000 0.993 28 S CB -0.255 62.931 63.200 -0.024 0.000 0.859 28 S HN 0.393 nan 8.310 nan 0.000 0.453 29 N N 1.324 120.016 118.700 -0.014 0.000 2.084 29 N HA 0.034 4.774 4.740 -0.000 0.000 0.190 29 N C 1.764 177.268 175.510 -0.010 0.000 1.030 29 N CA 1.495 54.537 53.050 -0.013 0.000 0.849 29 N CB -0.491 37.988 38.487 -0.013 0.000 1.012 29 N HN 0.469 nan 8.380 nan 0.000 0.423 30 I N 0.044 120.609 120.570 -0.008 0.000 2.406 30 I HA -0.123 4.047 4.170 -0.000 0.000 0.249 30 I C 1.339 177.450 176.117 -0.009 0.000 1.122 30 I CA 0.437 61.733 61.300 -0.007 0.000 1.431 30 I CB 0.083 38.082 38.000 -0.001 0.000 1.087 30 I HN -0.004 nan 8.210 nan 0.000 0.424 31 L N 0.564 121.784 121.223 -0.005 0.000 2.418 31 L HA 0.173 4.513 4.340 -0.000 0.000 0.218 31 L C 1.554 178.418 176.870 -0.011 0.000 1.125 31 L CA 0.783 55.618 54.840 -0.008 0.000 0.835 31 L CB -1.271 40.788 42.059 0.000 0.000 0.953 31 L HN 0.368 nan 8.230 nan 0.000 0.454 32 G N 0.300 109.093 108.800 -0.011 0.000 2.323 32 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.292 32 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.292 32 G C 0.463 175.356 174.900 -0.011 0.000 1.040 32 G CA 0.380 45.474 45.100 -0.012 0.000 0.942 32 G HN 0.253 nan 8.290 nan 0.000 0.506 33 K N -0.652 119.742 120.400 -0.010 0.000 2.469 33 K HA 0.446 4.766 4.320 -0.000 0.000 0.254 33 K C -1.832 174.759 176.600 -0.015 0.000 0.939 33 K CA -1.692 54.590 56.287 -0.008 0.000 0.812 33 K CB 2.803 35.301 32.500 -0.003 0.000 1.301 33 K HN -0.062 nan 8.250 nan 0.000 0.433 34 P HA -0.053 nan 4.420 nan 0.000 0.231 34 P C 0.565 177.831 177.300 -0.056 0.000 1.168 34 P CA 0.431 63.509 63.100 -0.037 0.000 0.779 34 P CB -0.191 31.485 31.700 -0.041 0.000 0.844 35 V N -3.155 116.737 119.914 -0.036 0.000 5.479 35 V HA -0.315 3.805 4.120 -0.000 0.000 0.289 35 V C 1.284 177.313 176.094 -0.107 0.000 0.595 35 V CA 0.587 62.865 62.300 -0.038 0.000 0.649 35 V CB -3.110 28.698 31.823 -0.025 0.000 0.390 35 V HN 0.296 nan 8.190 nan 0.000 0.974 36 A N -0.282 122.415 122.820 -0.205 0.000 2.067 36 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 36 A C 1.180 178.339 177.584 -0.709 0.000 1.158 36 A CA 1.815 53.545 52.037 -0.511 0.000 0.661 36 A CB -0.334 18.211 19.000 -0.759 0.000 0.801 36 A HN 1.319 nan 8.150 nan 0.000 0.452 37 Y N -1.128 119.167 120.300 -0.008 0.000 2.672 37 Y HA 0.453 5.003 4.550 -0.000 0.000 0.272 37 Y C 0.173 176.069 175.900 -0.006 0.000 1.055 37 Y CA -1.113 56.984 58.100 -0.006 0.000 1.151 37 Y CB -0.116 38.339 38.460 -0.008 0.000 1.190 37 Y HN 0.206 nan 8.280 nan 0.000 0.574 38 I N 1.689 122.294 120.570 0.058 0.000 2.575 38 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 38 I C -0.142 175.996 176.117 0.035 0.000 1.085 38 I CA -0.119 61.203 61.300 0.037 0.000 1.403 38 I CB 0.692 38.694 38.000 0.003 0.000 1.409 38 I HN 0.176 nan 8.210 nan 0.000 0.557 39 M N 6.597 126.214 119.600 0.030 0.000 2.363 39 M HA 0.344 4.824 4.480 -0.000 0.000 0.343 39 M C -0.256 176.047 176.300 0.004 0.000 1.165 39 M CA -0.317 54.996 55.300 0.023 0.000 1.046 39 M CB 1.778 34.394 32.600 0.026 0.000 1.648 39 M HN 0.686 nan 8.290 nan 0.000 0.452 40 S N 1.892 117.595 115.700 0.005 0.000 2.651 40 S HA 0.838 5.308 4.470 -0.000 0.000 0.279 40 S C -1.285 173.324 174.600 0.014 0.000 1.148 40 S CA -0.873 57.325 58.200 -0.004 0.000 0.837 40 S CB 2.460 65.653 63.200 -0.013 0.000 1.138 40 S HN 0.753 nan 8.310 nan 0.000 0.478 41 N N -0.746 117.966 118.700 0.019 0.000 2.745 41 N HA 0.385 5.125 4.740 -0.000 0.000 0.256 41 N C -2.457 173.112 175.510 0.098 0.000 1.268 41 N CA -0.508 52.572 53.050 0.051 0.000 0.887 41 N CB 1.540 40.040 38.487 0.021 0.000 1.575 41 N HN 0.813 nan 8.380 nan 0.000 0.496 42 Y N 1.710 122.014 120.300 0.006 0.000 2.388 42 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 42 Y C -1.197 174.738 175.900 0.058 0.000 0.963 42 Y CA -1.035 57.077 58.100 0.020 0.000 1.240 42 Y CB 0.815 39.286 38.460 0.018 0.000 1.118 42 Y HN 0.434 nan 8.280 nan 0.000 0.484 43 D N 5.689 125.926 120.400 -0.271 0.000 2.443 43 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 43 D C -1.361 174.745 176.300 -0.324 0.000 1.097 43 D CA -0.298 53.549 54.000 -0.255 0.000 0.865 43 D CB 0.004 40.752 40.800 -0.087 0.000 1.034 43 D HN 0.561 nan 8.370 nan 0.000 0.511 44 Y N 3.930 123.862 120.300 -0.614 0.000 2.531 44 Y HA 0.231 4.780 4.550 -0.000 0.000 0.347 44 Y C -0.590 175.221 175.900 -0.148 0.000 1.024 44 Y CA -0.073 57.783 58.100 -0.407 0.000 1.306 44 Y CB 0.423 38.660 38.460 -0.372 0.000 1.149 44 Y HN 0.228 nan 8.280 nan 0.000 0.527 45 Q N 7.193 126.755 119.800 -0.398 0.000 2.607 45 Q HA 0.111 4.451 4.340 -0.000 0.000 0.247 45 Q C 0.851 176.606 176.000 -0.408 0.000 1.033 45 Q CA -0.372 55.223 55.803 -0.346 0.000 0.769 45 Q CB 1.258 29.929 28.738 -0.113 0.000 1.169 45 Q HN 0.901 nan 8.270 nan 0.000 0.508 46 K N 0.019 120.010 120.400 -0.682 0.000 2.209 46 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 46 K C 0.656 177.174 176.600 -0.137 0.000 1.048 46 K CA 1.083 57.115 56.287 -0.424 0.000 0.940 46 K CB 0.326 32.614 32.500 -0.353 0.000 0.729 46 K HN 0.103 nan 8.250 nan 0.000 0.451 47 N N 0.971 119.597 118.700 -0.122 0.000 2.336 47 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 47 N C -0.151 175.343 175.510 -0.027 0.000 1.113 47 N CA -0.118 52.899 53.050 -0.055 0.000 0.858 47 N CB 0.052 38.506 38.487 -0.055 0.000 0.970 47 N HN 0.149 nan 8.380 nan 0.000 0.471 48 L N 1.807 123.025 121.223 -0.009 0.000 2.490 48 L HA 0.049 4.389 4.340 -0.000 0.000 0.274 48 L C 0.069 176.958 176.870 0.032 0.000 1.201 48 L CA 0.502 55.364 54.840 0.036 0.000 0.869 48 L CB 0.278 42.411 42.059 0.122 0.000 1.123 48 L HN -0.017 nan 8.230 nan 0.000 0.484 49 R N 4.631 125.118 120.500 -0.021 0.000 2.740 49 R HA 0.603 4.943 4.340 -0.000 0.000 0.282 49 R C -1.531 174.675 176.300 -0.156 0.000 0.969 49 R CA -0.650 55.406 56.100 -0.073 0.000 0.918 49 R CB 1.938 32.191 30.300 -0.079 0.000 1.175 49 R HN 0.523 nan 8.270 nan 0.000 0.464 50 F N 0.979 120.660 119.950 -0.449 0.000 2.557 50 F HA 0.270 4.797 4.527 -0.000 0.000 0.316 50 F C 0.277 175.865 175.800 -0.354 0.000 1.141 50 F CA -0.885 56.747 58.000 -0.614 0.000 0.922 50 F CB 2.051 40.252 39.000 -1.332 0.000 1.194 50 F HN 0.648 nan 8.300 nan 0.000 0.443 51 S N 4.013 119.044 115.700 -1.115 0.000 3.587 51 S HA -0.122 4.348 4.470 -0.000 0.000 0.337 51 S C 1.001 175.345 174.600 -0.427 0.000 1.119 51 S CA 1.757 59.445 58.200 -0.853 0.000 0.976 51 S CB -1.751 60.833 63.200 -1.026 0.000 0.922 51 S HN 2.657 nan 8.310 nan 0.000 0.503 52 G N -1.010 107.605 108.800 -0.309 0.000 2.157 52 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 52 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 52 G C -0.030 174.787 174.900 -0.139 0.000 0.979 52 G CA 0.657 45.645 45.100 -0.187 0.000 0.650 52 G HN 1.895 nan 8.290 nan 0.000 0.529 53 S N -0.772 114.840 115.700 -0.146 0.000 2.521 53 S HA 0.604 5.074 4.470 -0.000 0.000 0.295 53 S C 0.386 174.962 174.600 -0.040 0.000 1.098 53 S CA 0.082 58.234 58.200 -0.079 0.000 0.999 53 S CB 1.506 64.665 63.200 -0.070 0.000 1.034 53 S HN 0.410 nan 8.310 nan 0.000 0.483 54 N N 2.932 121.628 118.700 -0.007 0.000 2.276 54 N HA 0.101 4.841 4.740 -0.000 0.000 0.212 54 N C 0.298 175.849 175.510 0.067 0.000 1.127 54 N CA -0.169 52.896 53.050 0.026 0.000 0.834 54 N CB 0.186 38.683 38.487 0.017 0.000 1.014 54 N HN 0.797 nan 8.380 nan 0.000 0.491 55 E N -0.538 119.705 120.200 0.072 0.000 2.425 55 E HA 0.159 4.508 4.350 -0.000 0.000 0.258 55 E C 0.238 176.936 176.600 0.163 0.000 1.151 55 E CA -0.314 56.147 56.400 0.101 0.000 0.958 55 E CB 0.341 30.094 29.700 0.088 0.000 0.968 55 E HN 0.326 nan 8.360 nan 0.000 0.451 56 G N 1.726 110.622 108.800 0.161 0.000 2.187 56 G HA2 0.005 3.965 3.960 -0.000 0.000 0.239 56 G HA3 0.005 3.965 3.960 -0.000 0.000 0.239 56 G C -1.157 173.910 174.900 0.278 0.000 1.200 56 G CA 0.503 45.717 45.100 0.191 0.000 0.888 56 G HN 0.448 nan 8.290 nan 0.000 0.482 57 Y N 1.144 121.516 120.300 0.119 0.000 2.521 57 Y HA 0.481 5.031 4.550 -0.000 0.000 0.332 57 Y C -0.964 175.006 175.900 0.115 0.000 1.121 57 Y CA -1.561 56.607 58.100 0.114 0.000 1.037 57 Y CB 1.231 39.770 38.460 0.132 0.000 1.330 57 Y HN 0.666 nan 8.280 nan 0.000 0.452 58 C N 6.357 125.228 119.300 -0.714 0.000 2.397 58 C HA 0.581 5.041 4.460 -0.000 0.000 0.325 58 C C -1.267 173.331 174.990 -0.653 0.000 1.201 58 C CA -0.832 57.905 59.018 -0.469 0.000 1.377 58 C CB 0.142 27.756 27.740 -0.211 0.000 2.038 58 C HN 0.649 nan 8.230 nan 0.000 0.457 59 F N 4.109 123.746 119.950 -0.522 0.000 2.426 59 F HA 0.749 5.276 4.527 -0.000 0.000 0.348 59 F C -0.598 175.101 175.800 -0.169 0.000 1.124 59 F CA -0.987 56.842 58.000 -0.284 0.000 1.008 59 F CB 1.053 40.039 39.000 -0.022 0.000 1.139 59 F HN 0.358 nan 8.300 nan 0.000 0.452 60 V N 7.321 126.928 119.914 -0.512 0.000 2.417 60 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 60 V C -0.422 175.129 176.094 -0.905 0.000 1.024 60 V CA -0.810 61.124 62.300 -0.609 0.000 0.861 60 V CB 1.589 33.169 31.823 -0.405 0.000 0.985 60 V HN 0.742 nan 8.190 nan 0.000 0.436 61 R N 4.101 124.105 120.500 -0.827 0.000 2.480 61 R HA 0.715 5.055 4.340 -0.000 0.000 0.306 61 R C -1.765 174.277 176.300 -0.430 0.000 0.958 61 R CA -0.661 55.023 56.100 -0.693 0.000 0.861 61 R CB 1.314 31.237 30.300 -0.628 0.000 1.171 61 R HN 0.627 nan 8.270 nan 0.000 0.445 62 L N 3.459 124.428 121.223 -0.422 0.000 2.280 62 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 62 L C -0.461 176.332 176.870 -0.127 0.000 1.023 62 L CA -0.123 54.551 54.840 -0.277 0.000 0.819 62 L CB 2.156 44.000 42.059 -0.359 0.000 1.212 62 L HN 0.624 nan 8.230 nan 0.000 0.420 63 T N 1.022 115.534 114.554 -0.070 0.000 2.792 63 T HA 0.332 4.682 4.350 -0.000 0.000 0.280 63 T C 0.420 175.122 174.700 0.003 0.000 0.990 63 T CA -0.643 61.445 62.100 -0.019 0.000 0.960 63 T CB 1.406 70.263 68.868 -0.018 0.000 0.939 63 T HN 0.541 nan 8.240 nan 0.000 0.439 64 S N 1.661 117.373 115.700 0.020 0.000 3.641 64 S HA -0.143 4.327 4.470 -0.000 0.000 0.346 64 S C 0.254 174.865 174.600 0.018 0.000 1.074 64 S CA 0.132 58.340 58.200 0.014 0.000 1.026 64 S CB -1.467 61.735 63.200 0.002 0.000 0.908 64 S HN 0.681 nan 8.310 nan 0.000 0.479 65 I N 2.138 122.729 120.570 0.034 0.000 2.301 65 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 65 I C 1.235 177.371 176.117 0.033 0.000 1.046 65 I CA -0.181 61.141 61.300 0.036 0.000 1.282 65 I CB 0.897 38.925 38.000 0.047 0.000 1.409 65 I HN 0.346 nan 8.210 nan 0.000 0.484 66 G N 3.807 112.619 108.800 0.019 0.000 2.353 66 G HA2 0.365 4.325 3.960 -0.000 0.000 0.239 66 G HA3 0.365 4.325 3.960 -0.000 0.000 0.239 66 G C 0.893 175.797 174.900 0.005 0.000 1.295 66 G CA 0.512 45.617 45.100 0.008 0.000 0.884 66 G HN 1.077 nan 8.290 nan 0.000 0.537 67 G N 0.956 109.751 108.800 -0.007 0.000 2.148 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.203 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.203 67 G C 0.225 175.105 174.900 -0.034 0.000 0.993 67 G CA 0.006 45.096 45.100 -0.018 0.000 0.661 67 G HN 0.810 nan 8.290 nan 0.000 0.518 68 I N 1.702 122.245 120.570 -0.046 0.000 2.365 68 I HA 0.560 4.729 4.170 -0.000 0.000 0.291 68 I C 0.317 176.349 176.117 -0.142 0.000 1.004 68 I CA -0.484 60.748 61.300 -0.114 0.000 1.311 68 I CB 1.389 39.297 38.000 -0.154 0.000 1.401 68 I HN 0.488 nan 8.210 nan 0.000 0.491 69 N N 3.372 121.972 118.700 -0.167 0.000 3.179 69 N HA 0.340 5.080 4.740 -0.000 0.000 0.250 69 N C 0.072 175.494 175.510 -0.147 0.000 1.507 69 N CA -1.044 51.924 53.050 -0.137 0.000 0.883 69 N CB 0.804 39.239 38.487 -0.086 0.000 1.435 69 N HN 0.242 nan 8.380 nan 0.000 0.532 70 R N -0.335 120.099 120.500 -0.111 0.000 2.133 70 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 70 R C 1.293 177.543 176.300 -0.083 0.000 1.151 70 R CA 2.104 58.148 56.100 -0.095 0.000 0.971 70 R CB -0.707 29.555 30.300 -0.064 0.000 0.866 70 R HN 0.805 nan 8.270 nan 0.000 0.447 71 S N 0.815 116.472 115.700 -0.072 0.000 2.522 71 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 71 S C 1.161 175.725 174.600 -0.060 0.000 0.986 71 S CA 1.090 59.257 58.200 -0.056 0.000 0.929 71 S CB -0.038 63.136 63.200 -0.044 0.000 0.769 71 S HN 0.509 nan 8.310 nan 0.000 0.529 72 N N 1.027 119.676 118.700 -0.086 0.000 2.104 72 N HA -0.009 4.731 4.740 -0.000 0.000 0.227 72 N C 0.922 176.364 175.510 -0.114 0.000 1.321 72 N CA 0.576 53.578 53.050 -0.080 0.000 0.877 72 N CB -0.888 37.562 38.487 -0.061 0.000 1.117 72 N HN 0.342 nan 8.380 nan 0.000 0.486 73 N N 1.479 120.048 118.700 -0.219 0.000 2.061 73 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 73 N C 1.084 176.488 175.510 -0.176 0.000 1.030 73 N CA 2.241 55.045 53.050 -0.410 0.000 0.856 73 N CB -0.993 37.074 38.487 -0.700 0.000 1.023 73 N HN 0.220 nan 8.380 nan 0.000 0.424 74 S N 0.596 116.236 115.700 -0.101 0.000 2.383 74 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 74 S C 1.899 176.504 174.600 0.008 0.000 1.026 74 S CA 0.434 58.625 58.200 -0.015 0.000 0.981 74 S CB -0.148 63.041 63.200 -0.019 0.000 0.818 74 S HN 0.176 nan 8.310 nan 0.000 0.472 75 L N 0.934 122.151 121.223 -0.011 0.000 2.093 75 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 75 L C 2.283 179.165 176.870 0.020 0.000 1.085 75 L CA 1.230 56.070 54.840 0.000 0.000 0.755 75 L CB -1.516 40.536 42.059 -0.012 0.000 0.904 75 L HN 0.327 nan 8.230 nan 0.000 0.435 76 L N 0.457 121.706 121.223 0.043 0.000 2.056 76 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 76 L C 2.604 179.535 176.870 0.102 0.000 1.078 76 L CA 1.946 56.837 54.840 0.086 0.000 0.749 76 L CB -0.909 41.245 42.059 0.158 0.000 0.901 76 L HN 0.157 nan 8.230 nan 0.000 0.433 77 A N -0.839 122.078 122.820 0.162 0.000 1.902 77 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 77 A C 2.134 179.735 177.584 0.029 0.000 1.181 77 A CA 1.796 53.895 52.037 0.103 0.000 0.623 77 A CB -0.917 18.181 19.000 0.163 0.000 0.818 77 A HN 0.567 nan 8.150 nan 0.000 0.443 78 D N -0.211 120.206 120.400 0.028 0.000 2.104 78 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 78 D C 1.920 178.217 176.300 -0.005 0.000 0.994 78 D CA 1.764 55.770 54.000 0.011 0.000 0.830 78 D CB -0.129 40.678 40.800 0.011 0.000 0.959 78 D HN 0.310 nan 8.370 nan 0.000 0.452 79 K N 0.292 120.688 120.400 -0.006 0.000 2.097 79 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 79 K C 2.292 178.863 176.600 -0.048 0.000 1.050 79 K CA 0.839 57.113 56.287 -0.022 0.000 0.938 79 K CB -0.471 32.018 32.500 -0.018 0.000 0.718 79 K HN 0.249 nan 8.250 nan 0.000 0.442 80 I N 0.171 120.709 120.570 -0.053 0.000 2.252 80 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 80 I C 1.790 177.851 176.117 -0.093 0.000 1.102 80 I CA 1.431 62.675 61.300 -0.093 0.000 1.385 80 I CB -0.506 37.425 38.000 -0.115 0.000 1.064 80 I HN 0.182 nan 8.210 nan 0.000 0.414 81 T N 1.055 115.570 114.554 -0.065 0.000 2.665 81 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 81 T C 1.932 176.607 174.700 -0.043 0.000 1.035 81 T CA 1.227 63.298 62.100 -0.049 0.000 1.151 81 T CB -0.166 68.690 68.868 -0.020 0.000 0.862 81 T HN 0.197 nan 8.240 nan 0.000 0.438 82 K N 0.920 121.298 120.400 -0.037 0.000 2.026 82 K HA 0.054 4.374 4.320 -0.000 0.000 0.208 82 K C 2.273 178.842 176.600 -0.051 0.000 1.048 82 K CA 1.056 57.327 56.287 -0.028 0.000 0.929 82 K CB -0.783 31.706 32.500 -0.018 0.000 0.713 82 K HN 0.399 nan 8.250 nan 0.000 0.439 83 I N 1.064 121.568 120.570 -0.110 0.000 2.226 83 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 83 I C 2.323 178.285 176.117 -0.260 0.000 1.100 83 I CA 1.097 62.251 61.300 -0.243 0.000 1.374 83 I CB -0.229 37.580 38.000 -0.319 0.000 1.057 83 I HN 0.035 nan 8.210 nan 0.000 0.413 84 L N 0.058 121.182 121.223 -0.165 0.000 2.056 84 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 84 L C 2.799 179.652 176.870 -0.028 0.000 1.078 84 L CA 1.571 56.348 54.840 -0.105 0.000 0.749 84 L CB -0.681 41.321 42.059 -0.095 0.000 0.901 84 L HN 0.351 nan 8.230 nan 0.000 0.433 85 S N -0.403 115.287 115.700 -0.016 0.000 2.382 85 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 85 S C 1.689 176.312 174.600 0.040 0.000 1.027 85 S CA 1.463 59.672 58.200 0.015 0.000 0.991 85 S CB -0.581 62.628 63.200 0.015 0.000 0.823 85 S HN 0.403 nan 8.310 nan 0.000 0.469 86 N N 1.790 120.526 118.700 0.059 0.000 2.028 86 N HA -0.141 4.599 4.740 -0.000 0.000 0.194 86 N C 1.766 177.378 175.510 0.171 0.000 1.050 86 N CA 2.037 55.161 53.050 0.124 0.000 0.848 86 N CB -0.645 37.958 38.487 0.194 0.000 1.038 86 N HN 0.658 nan 8.380 nan 0.000 0.423 87 H N -1.568 117.480 119.070 -0.037 0.000 2.491 87 H HA 0.024 4.580 4.556 -0.000 0.000 0.290 87 H C 0.709 176.005 175.328 -0.054 0.000 1.050 87 H CA 0.712 56.730 56.048 -0.051 0.000 1.309 87 H CB 0.510 30.230 29.762 -0.070 0.000 1.392 87 H HN 0.197 nan 8.280 nan 0.000 0.554 88 L N -1.176 120.098 121.223 0.085 0.000 2.840 88 L HA 0.145 4.485 4.340 -0.000 0.000 0.249 88 L C 1.008 177.899 176.870 0.034 0.000 1.119 88 L CA 0.341 55.202 54.840 0.036 0.000 0.930 88 L CB 0.804 42.874 42.059 0.019 0.000 1.295 88 L HN -0.070 nan 8.230 nan 0.000 0.534 89 S N -0.842 114.881 115.700 0.038 0.000 3.490 89 S HA -0.157 4.313 4.470 -0.000 0.000 0.301 89 S C 0.315 174.941 174.600 0.044 0.000 1.233 89 S CA 0.738 58.959 58.200 0.036 0.000 0.914 89 S CB -1.665 61.553 63.200 0.030 0.000 1.047 89 S HN 0.190 nan 8.310 nan 0.000 0.602 90 V N 1.610 121.550 119.914 0.044 0.000 2.775 90 V HA 0.288 4.408 4.120 -0.000 0.000 0.299 90 V C 0.677 176.804 176.094 0.054 0.000 1.062 90 V CA -0.163 62.170 62.300 0.055 0.000 1.063 90 V CB 1.079 32.927 31.823 0.041 0.000 0.994 90 V HN 0.356 nan 8.190 nan 0.000 0.483 91 K N 6.424 126.868 120.400 0.073 0.000 2.326 91 K HA 0.203 4.523 4.320 -0.000 0.000 0.275 91 K C -1.831 174.811 176.600 0.071 0.000 1.018 91 K CA -1.081 55.249 56.287 0.073 0.000 0.962 91 K CB 0.666 33.219 32.500 0.089 0.000 0.953 91 K HN 0.475 nan 8.250 nan 0.000 0.475 92 P HA -0.209 nan 4.420 nan 0.000 0.218 92 P C 0.804 178.154 177.300 0.083 0.000 1.148 92 P CA 1.279 64.412 63.100 0.054 0.000 0.822 92 P CB 0.127 31.855 31.700 0.046 0.000 0.784 93 R N -0.617 119.946 120.500 0.105 0.000 2.280 93 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 93 R C 1.140 177.565 176.300 0.208 0.000 1.043 93 R CA 0.890 57.076 56.100 0.144 0.000 1.006 93 R CB -0.366 30.013 30.300 0.131 0.000 0.885 93 R HN 0.062 nan 8.270 nan 0.000 0.467 94 R N 1.343 121.962 120.500 0.199 0.000 2.515 94 R HA 0.260 4.600 4.340 -0.000 0.000 0.294 94 R C -0.665 175.695 176.300 0.100 0.000 1.021 94 R CA -0.097 56.184 56.100 0.301 0.000 1.081 94 R CB 1.039 31.535 30.300 0.327 0.000 1.263 94 R HN 0.013 nan 8.270 nan 0.000 0.557 95 V N 1.293 121.231 119.914 0.040 0.000 2.459 95 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 95 V C -0.973 175.147 176.094 0.043 0.000 1.029 95 V CA -0.938 61.322 62.300 -0.068 0.000 0.874 95 V CB 1.708 33.505 31.823 -0.043 0.000 0.985 95 V HN 0.125 nan 8.190 nan 0.000 0.438 96 Y N 5.514 125.708 120.300 -0.177 0.000 2.406 96 Y HA 0.730 5.280 4.550 -0.000 0.000 0.340 96 Y C -0.769 175.128 175.900 -0.004 0.000 0.975 96 Y CA -1.202 56.873 58.100 -0.041 0.000 1.056 96 Y CB 1.704 40.146 38.460 -0.030 0.000 1.210 96 Y HN 0.558 nan 8.280 nan 0.000 0.448 97 I N 5.863 126.130 120.570 -0.505 0.000 2.410 97 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 97 I C -0.886 174.856 176.117 -0.624 0.000 1.009 97 I CA -0.605 60.391 61.300 -0.506 0.000 1.111 97 I CB 1.857 39.648 38.000 -0.347 0.000 1.262 97 I HN 0.604 nan 8.210 nan 0.000 0.443 98 E N 6.510 126.352 120.200 -0.597 0.000 2.199 98 E HA 0.553 4.903 4.350 -0.000 0.000 0.269 98 E C -1.712 174.642 176.600 -0.410 0.000 0.899 98 E CA -0.571 55.616 56.400 -0.355 0.000 0.772 98 E CB 1.476 31.128 29.700 -0.080 0.000 1.155 98 E HN 0.357 nan 8.360 nan 0.000 0.408 99 F N 2.961 122.847 119.950 -0.106 0.000 2.469 99 F HA 0.554 5.081 4.527 0.000 0.000 0.332 99 F C 0.201 175.978 175.800 -0.038 0.000 1.103 99 F CA -0.735 57.219 58.000 -0.078 0.000 0.979 99 F CB 1.753 40.712 39.000 -0.068 0.000 1.137 99 F HN 0.300 nan 8.300 nan 0.000 0.463 100 R N 1.180 121.760 120.500 0.132 0.000 2.725 100 R HA 0.375 4.715 4.340 -0.000 0.000 0.277 100 R C -1.928 174.413 176.300 0.069 0.000 0.987 100 R CA -1.060 55.093 56.100 0.089 0.000 0.901 100 R CB 2.468 32.805 30.300 0.061 0.000 1.207 100 R HN 0.424 nan 8.270 nan 0.000 0.463 101 D N 1.601 122.030 120.400 0.049 0.000 2.462 101 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 101 D C -0.213 176.095 176.300 0.012 0.000 1.122 101 D CA -0.445 53.572 54.000 0.028 0.000 0.864 101 D CB 1.388 42.199 40.800 0.018 0.000 1.098 101 D HN 0.555 nan 8.370 nan 0.000 0.541 102 C N 2.215 121.518 119.300 0.006 0.000 2.974 102 C HA 0.031 4.491 4.460 -0.000 0.000 0.282 102 C C 2.453 177.427 174.990 -0.026 0.000 1.292 102 C CA 0.169 59.185 59.018 -0.004 0.000 1.710 102 C CB -1.274 26.470 27.740 0.007 0.000 2.036 102 C HN 0.706 nan 8.230 nan 0.000 0.629 103 S N 2.704 118.386 115.700 -0.030 0.000 2.368 103 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 103 S C 2.009 176.557 174.600 -0.085 0.000 1.044 103 S CA 1.773 59.943 58.200 -0.051 0.000 1.062 103 S CB -0.659 62.516 63.200 -0.042 0.000 0.931 103 S HN 0.647 nan 8.310 nan 0.000 0.440 104 A N 1.365 124.136 122.820 -0.081 0.000 2.121 104 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 104 A C 2.213 179.711 177.584 -0.143 0.000 1.154 104 A CA 1.484 53.454 52.037 -0.112 0.000 0.679 104 A CB -0.721 18.230 19.000 -0.082 0.000 0.795 104 A HN 0.747 nan 8.150 nan 0.000 0.458 105 Q N -0.017 119.720 119.800 -0.106 0.000 2.424 105 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 105 Q C -0.389 175.543 176.000 -0.114 0.000 0.933 105 Q CA 0.529 56.276 55.803 -0.092 0.000 0.929 105 Q CB 0.115 28.834 28.738 -0.031 0.000 1.037 105 Q HN 0.515 nan 8.270 nan 0.000 0.511 106 N N -0.363 118.248 118.700 -0.148 0.000 2.328 106 N HA 0.368 5.108 4.740 -0.000 0.000 0.299 106 N C -1.512 173.874 175.510 -0.208 0.000 1.179 106 N CA -0.476 52.533 53.050 -0.069 0.000 0.793 106 N CB 1.021 39.507 38.487 -0.001 0.000 1.366 106 N HN 0.053 nan 8.380 nan 0.000 0.493 107 F N 0.449 120.389 119.950 -0.018 0.000 2.450 107 F HA 0.703 5.230 4.527 -0.000 0.000 0.332 107 F C 0.484 176.189 175.800 -0.159 0.000 1.093 107 F CA -0.788 57.149 58.000 -0.106 0.000 1.003 107 F CB 1.578 40.599 39.000 0.034 0.000 1.151 107 F HN 0.380 nan 8.300 nan 0.000 0.474 108 A N 3.352 126.038 122.820 -0.223 0.000 2.386 108 A HA 0.866 5.186 4.320 -0.000 0.000 0.311 108 A C -1.714 175.590 177.584 -0.467 0.000 1.068 108 A CA -0.505 51.430 52.037 -0.170 0.000 0.743 108 A CB 0.783 19.716 19.000 -0.110 0.000 1.258 108 A HN 0.605 nan 8.150 nan 0.000 0.429 109 F N 0.816 120.830 119.950 0.107 0.000 2.556 109 F HA 0.572 5.099 4.527 -0.000 0.000 0.314 109 F C 0.665 176.504 175.800 0.065 0.000 1.106 109 F CA -0.405 57.657 58.000 0.104 0.000 0.911 109 F CB 2.551 41.707 39.000 0.259 0.000 1.190 109 F HN 0.515 nan 8.300 nan 0.000 0.448 110 S N 1.185 116.954 115.700 0.116 0.000 2.585 110 S HA 0.437 4.907 4.470 -0.000 0.000 0.277 110 S C 1.293 175.925 174.600 0.054 0.000 1.241 110 S CA -0.018 58.213 58.200 0.051 0.000 1.041 110 S CB 1.323 64.487 63.200 -0.061 0.000 0.987 110 S HN 0.903 nan 8.310 nan 0.000 0.512 111 G N 2.222 111.103 108.800 0.135 0.000 2.479 111 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 111 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 111 G C 1.570 176.504 174.900 0.056 0.000 1.115 111 G CA 1.061 46.287 45.100 0.210 0.000 0.757 111 G HN 1.010 nan 8.290 nan 0.000 0.560 112 S N 0.373 116.046 115.700 -0.044 0.000 2.474 112 S HA 0.061 4.531 4.470 -0.000 0.000 0.235 112 S C 2.201 176.686 174.600 -0.191 0.000 0.997 112 S CA 0.591 58.743 58.200 -0.079 0.000 0.949 112 S CB -0.297 62.867 63.200 -0.060 0.000 0.766 112 S HN 0.330 nan 8.310 nan 0.000 0.517 113 L N -0.756 120.215 121.223 -0.420 0.000 2.265 113 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 113 L C 1.045 177.553 176.870 -0.604 0.000 1.117 113 L CA 1.062 55.511 54.840 -0.651 0.000 0.782 113 L CB -0.545 40.893 42.059 -1.036 0.000 0.914 113 L HN 0.340 nan 8.230 nan 0.000 0.441 114 F N -0.570 119.393 119.950 0.020 0.000 2.668 114 F HA 0.434 4.961 4.527 0.000 0.000 0.301 114 F C 1.603 177.404 175.800 0.002 0.000 1.106 114 F CA -0.130 57.872 58.000 0.004 0.000 1.289 114 F CB -0.596 38.397 39.000 -0.012 0.000 1.006 114 F HN 0.051 nan 8.300 nan 0.000 0.535 115 G N 0.849 109.706 108.800 0.095 0.000 2.581 115 G HA2 0.131 4.091 3.960 -0.000 0.000 0.291 115 G HA3 0.131 4.091 3.960 -0.000 0.000 0.291 115 G C 0.266 175.228 174.900 0.104 0.000 1.277 115 G CA -0.144 45.002 45.100 0.076 0.000 0.959 115 G HN 1.055 nan 8.290 nan 0.000 0.554 116 G N 0.000 108.848 108.800 0.080 0.000 5.446 116 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 116 G CA 0.000 nan 45.100 nan 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925